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Sample records for 1 3 5

  1. 1,3,5-Trinitrobenzene

    Integrated Risk Information System (IRIS)

    1,3,5 - Trinitrobenzene ; CASRN 99 - 35 - 4 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health Hazard Assessments for Noncarcino

  2. 5 CFR 1.3 - Definitions.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 5 Administrative Personnel 1 2014-01-01 2014-01-01 false Definitions. 1.3 Section 1.3 Administrative Personnel OFFICE OF PERSONNEL MANAGEMENT CIVIL SERVICE RULES COVERAGE AND DEFINITIONS (RULE I) § 1.3 Definitions. As used in the rules in this subchapter: (a) Competitive service shall have the...

  3. Biodegradation of hexahydro-1,3,5-trinitro-1,3,5-triazine

    SciTech Connect

    McCormick, N.G.; Cornell, J.H.; Kaplan, A.M.

    1981-11-01

    Biodegradation of the explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) occurs under anaerobic conditions, yielding a number of products, including: hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine, hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine, hexahydro-1,3,5-trinitroso-1,3,5-triazine, hydrazine, 1,1-dimethylhydrazine, 1,2-dimethylhydrazine, formaldehyde, and methanol. A scheme for the biodegradation of RDX is poposed which proceeds via successive reduction of the nitro groups to a point where destabilization and fragmentation of the ring occurs. The noncyclic degradation products arise via subsequent reduction and rearrangement reactions of the fragments. The scheme suggests the presence of several additional compounds, not yet identified. Several of the products are mutagenic or carcinogenic or both. Anaerobic treatment of RDX wastewaters, which also contain high nitrate levels, would permit the denitrification to occur, with concurrent degradation of RDX ultimately to a mixture of hydrazines and methanol. The feasibility of using an aerobic mode in the further degradation of these products is discussed.

  4. Biodegradation of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine

    PubMed Central

    McCormick, N. G.; Cornell, J. H.; Kaplan, A. M.

    1981-01-01

    Biodegradation of the explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) occurs under anaerobic conditions, yielding a number of products, including: hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine, hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine, hexahydro-1,3,5-trinitroso-1,3,5-triazine, hydrazine, 1,1-dimethyl-hydrazine, 1,2-dimethylhydrazine, formaldehyde, and methanol. A scheme for the biodegradation of RDX is proposed which proceeds via successive reduction of the nitro groups to a point where destabilization and fragmentation of the ring occurs. The noncyclic degradation products arise via subsequent reduction and rearrangement reactions of the fragments. The scheme suggests the presence of several additional compounds, not yet identified. Several of the products are mutagenic or carcinogenic or both. Anaerobic treatment of RDX wastewaters, which also contain high nitrate levels, would permit the denitrification to occur, with concurrent degradation of RDX ultimately to a mixture of hydrazines and methanol. The feasibility of using an aerobic mode in the further degradation of these products is discussed. PMID:16345884

  5. Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)

    Integrated Risk Information System (IRIS)

    Hexahydro - 1,3,5 - trinitro - 1,3,5 - triazine ( RDX ) ; CASRN 121 - 82 - 4 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I ( Health

  6. Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)

    Integrated Risk Information System (IRIS)

    Octahydro - 1,3,5,7 - tetranitro - 1,3,5,7 - tetr . . . ( HMX ) ; CASRN 2691 - 41 - 0 Human health assessment information on a chemical substance is included in the IRIS database only after a comprehensive review of toxicity data , as outlined in the IRIS assessment development process . Sections I

  7. Dermal Sensitization of 1-Acetyloctahydro-3,5,7-Trinitro-1,3,5,7-Tetrazocine.

    DTIC Science & Technology

    1984-08-08

    tetrazocine (SEX) in guinea pigs MATERIALS Test Substance Chemical name: 1-Acetyloctahydro-3,5,7-Trinitro-I,3,5,7- Tetrazocine (SEX) Chemical Abstract Service...exist as a contaminant in P.DX/HMX manufacturing process. The characteristics of SEX are as follows: Chemical Abstract Service Registry No.: 13980-00-2

  8. IRIS Toxicological Review of Hexahydro-1,3,5-Trinitro-1,3,5 ...

    EPA Pesticide Factsheets

    The IRIS Toxicological Review of Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) was released for external peer review in September 2016. The EPA’s Science Advisory Board’s (SAB) Chemical Assessment Advisory Committee (CAAC) will conduct a peer review of the scientific basis supporting the RDX assessment and release a final report of their review. Information regarding the peer review can be found on the SAB website. EPA is undertaking an update of the Integrated Risk Information System (IRIS) health assessment for RDX. The outcome of this project is an updated Toxicological Review and IRIS Summary for RDX that will be entered into the IRIS database.

  9. KIAE-1.5-3 undulator performance

    SciTech Connect

    Varfolomeev, A.A.; Ivanchenko, S.N.; Khlebnikov, A.S.

    1995-12-31

    Hybrid type undulator with 60 periods of {lambda}{sub w} = 1.5 cm and tunable gap in wide range has been designed and manufactured. Additional side magnet arrays provide high magnetic field (near Halbach limit) along with transverse field profiles for e.b. focusing.

  10. Biodegradation of 1,3,5-trinitro-1,3,5-triazine (RDX).

    PubMed

    Lee, Sheng-Yih; Brodman, Bruce W

    2004-01-01

    Two bacteria were isolated from 1,3,5-trinitro-1,3,5-triazine (RDX) contaminated soil at Picatinny Arsenal, New Jersey. These organisms were subsequently identified as Rhiziobium rhizogenes BL and Burkholderia sp.BL by the Deutsche Sammlung von Mikroorganismen und Zellkulturen GmbH (DSMZ, German Collection of Microorganisms and Cell Cultures). In addition a fungus, identified as Cladosporium cladosporioides by DSMZ, was found to be growing on water wet RDX. All of these organisms were found to degrade RDX. The two bacteria were found to represent new species that have not been reported before. It was found that these organisms along with an added carbon source could degrade RDX to simple gaseous products. Data are presented that elucidate the mechanisms of RDX biodegradation for these organisms.

  11. Water quality criteria for hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX).

    PubMed

    Etnier, E L

    1989-04-01

    The occurrence of the munitions compound hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in groundwater surrounding Army ammunition plants may result in contamination of local drinking water supplies. RDX exerts its primary toxic effect in humans on the central nervous system, but also involves gastrointestinal and renal effects. Symptomatic effects following acute exposure include hyperirritability, nausea, vomiting, generalized epileptiform seizures, and prolonged postictal confusion and amnesia. Health effects data were analyzed for RDX, and although no controlled human studies exist concerning the acute or chronic toxic effects of exposure to RDX, sufficient animal toxicity data are available to derive an ambient water quality criterion for the protection of human health. This paper summarizes the available literature on metabolism of RDX and human and animal toxicity. Based on noncarcinogenic mammalian toxicity data, and following the methodologies of the U.S. Environmental Protection Agency, an ambient water quality criterion for the protection of human health of 103 micrograms/liter is proposed for ingestion of drinking water and aquatic foodstuffs. A criterion of 105 micrograms/liter is proposed for ingestion of drinking water alone.

  12. Water quality criteria for hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)

    SciTech Connect

    Etnier, E.L.

    1989-04-01

    The occurrence of the munitions compound hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in groundwater surrounding Army ammunition plants may result in contamination of local drinking water supplies. RDX exerts its primary toxic effect in humans on the central nervous system, but also involves gastrointestinal and renal effects. Symptomatic effects following acute exposure include hyperirritability, nausea, vomiting, generalized epileptiform seizures, and prolonged postictal confusion and amnesia. Health effects data were analyzed for RDX, and although no controlled human studies exist concerning the acute or chronic toxic effects of exposure to RDX, sufficient animal toxicity data are available to derive an ambient water quality criterion for the protection of human health. This paper summarizes the available literature on metabolism of RDX and human and animal toxicity. Based on noncarcinogenic mammalian toxicity data, and following the methodologies of the U.S. Environmental Protection Agency, an ambient water quality criterion for the protection of human health of 103 micrograms/liter is proposed for ingestion of drinking water and aquatic foodstuffs. A criterion of 105 micrograms/liter is proposed for ingestion of drinking water alone.54 references.

  13. Crystalline 1H-1,2,3-triazol-5-ylidenes

    SciTech Connect

    Bertrand, Guy; Gulsado-Barrios, Gregorio; Bouffard, Jean; Donnadieu, Bruno

    2016-08-02

    The present invention provides novel and stable crystalline 1H-1,2,3 triazolium carbenes and metal complexes of 1H-1,2,3 triazolium carbenes. The present invention also provides methods of making 1H-1,2,3 triazolium carbenes and metal complexes of 1H-1,2,3 triazolium carbenes. The present invention also provides methods of using 1H-1,2,3 triazolium carbenes and metal complexes of 1H-1,2,3 triazolium carbenes in catalytic reactions.

  14. Separation of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane and 1,3,5-trinitro-1,3,5- triazacyclohexane by molecularly imprinted solid-phase extraction.

    PubMed

    Wang, Jian; Meng, Zi-Hui; Xue, Min; Qiu, Li-Li; Zhang, Chen-Fan

    2017-03-01

    Synthesis of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane and 1,3,5-trinitro-1,3,5-triazacyclohexane by the Bachmann process leads to a mixture of both. The separation of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane and 1,3,5-trinitro-1,3,5-triazacyclohexane from their mixture is difficult because the sizes and physical properties of these homologous compounds are similar. For this purpose, seven molecularly imprinted polymers have been synthesized for each explosive, and a selective solid-phase extraction procedure has been developed. A molecularly imprinted polymer, synthesized with 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane as the template, methacrylic acid as the monomer and trimethylolpropane trimethacrylate as the cross-linking agent in a molar ratio of 1:8:8 showed the best separation capability. A packed cartridge containing this polymer can be reused for 23 solid-phase extraction cycles without repacking, and the total separation capability toward 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane reached 6.81 mg per gram of polymer. 1,3,5-Trinitro-1,3,5-triazacyclohexane was not detected in the separated 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane by high-performance liquid chromatography and vice versa. This newly developed method had the advantages of high recovery (100%) and purity, environmental friendliness, and room temperature operability. This study showed that some molecularly imprinted polymers that cannot absorb target analytes well in the solvent in which the polymers were polymerized might have high-binding capacity for the analytes and show imprinting effects in other solvents.

  15. 1 CFR 5.3 - Publication of other documents.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 1 General Provisions 1 2011-01-01 2011-01-01 false Publication of other documents. 5.3 Section 5.3 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER THE FEDERAL REGISTER GENERAL § 5.3 Publication of other documents. Whenever the Director of the Federal Register considers that publication of...

  16. 1 CFR 5.3 - Publication of other documents.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 1 General Provisions 1 2010-01-01 2010-01-01 false Publication of other documents. 5.3 Section 5.3 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER THE FEDERAL REGISTER GENERAL § 5.3 Publication of other documents. Whenever the Director of the Federal Register considers that publication of...

  17. 1 CFR 5.3 - Publication of other documents.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 1 General Provisions 1 2014-01-01 2012-01-01 true Publication of other documents. 5.3 Section 5.3 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER THE FEDERAL REGISTER GENERAL § 5.3 Publication of other documents. Whenever the Director of the Federal Register considers that publication of...

  18. 1 CFR 5.3 - Publication of other documents.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 1 General Provisions 1 2012-01-01 2012-01-01 false Publication of other documents. 5.3 Section 5.3 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER THE FEDERAL REGISTER GENERAL § 5.3 Publication of other documents. Whenever the Director of the Federal Register considers that publication of...

  19. 1 CFR 5.3 - Publication of other documents.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 1 General Provisions 1 2013-01-01 2012-01-01 true Publication of other documents. 5.3 Section 5.3 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER THE FEDERAL REGISTER GENERAL § 5.3 Publication of other documents. Whenever the Director of the Federal Register considers that publication of...

  20. Water Quality Criteria for Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX)

    DTIC Science & Technology

    1986-06-01

    epithelium, fatty degeneration of the liver, and areas of *, hyaline degeneration in heart muscle. No pathological Phanges have been W noted in the brain...kg/day, and elevated serum cholesterol levels seen in female mice at 35 mg/kg/day, and possibly 7 mg/kg/day, resulted in an NOEL of 1.5 mg/kg/day...25 9. Acute Toxicity of RDX to Bluegill (Levomis macrochirus) Under Varying Conditions of Water Quality During Statin

  1. IRIS Toxicological Review of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (Rdx) (Public Comment Draft)

    EPA Science Inventory

    EPA is developing an Integrated Risk Information System (IRIS) assessment of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and has released the draft assessment for public comment. When final, the assessment will appear on the IRIS database.

  2. IRIS Toxicological Review of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (Rdx) (External Review Draft)

    EPA Science Inventory

    The IRIS Toxicological Review of Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) was released for external peer review in September 2016. The EPA’s Science Advisory Board’s (SAB) Chemical Assessment Advisory Committee (CAAC) will conduct a peer review of the scientific basis suppor...

  3. Identification of ovine ruminal microbes capable of biotransforming hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Bioremediation is of great interest in the detoxification of soil contaminated with residues from explosives such as hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Although there are numerous forms of in situ and ex situ bioremediation, ruminants would provide the option of an in situ bioreactor tha...

  4. IRIS Toxicological Review of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (Rdx) (Interagency Science Consultation Draft)

    EPA Science Inventory

    On March 10, 2016, the public comment draft Toxicological Review of Hexahydro-1,3,5-trinitro-1,3,5-triazine and the draft charge to external peer reviewers were released for public review and comment. The Toxicological Review and charge were reviewed internally by EPA and by othe...

  5. Primary Dermal Irritation of 1-Acetyloctahydro-3,5,7-Trinitro-1,3,5,7-Tetrazine.

    DTIC Science & Technology

    1983-06-01

    Tetrazine Chemical Abstract 3ervice F ;istry V" 139800-00-2 Lewis--2 Structural formula: C-CH3 H C N-NO2 02 N-N H2 H4X-N Empirical formula: C6H11N7...CHEMICAL DATA Chemical name: 1-Acetyloctahydro-3,5,7-Trinitro-1,3,5,7-Tetrazine Chemical Abstract Service Registry No.: 139800-00-2 Structural formula

  6. Propellant Containing 3, 6bis(1h-1,2,3,4-Tetrazol-5-Ylamino)-1,2,4,5- Tetrazine Or Salt Thereof

    DOEpatents

    Hiskey, Michael A.; Chavez, David E.; Naud, Darren

    2003-12-02

    The compound 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine and its salts are provided together with a propellant composition including an oxidizer, a binder and 3,6-bis(1H-1,2,3,4-tetrazol-5-ylamino)-1,2,4,5-tetrazine or its salts.

  7. Chemiluminescent determination of 1,3-dibromo-5,5-dimethylhydantoin and 1,3-dichloro-5,5-dimethylhydantoin in water and in air

    SciTech Connect

    Pilipenko, A.T.; Zui, O.V.; Terletskaya, A.V.

    1986-10-10

    It was found that 1,3-dichloro-5,5-dimethylhydantoin (DCDH) and 1,3-dibromo-5,5-dimethyl-hydantoin (DBDH) react with luminol in aqueous solutions and in organic solvents giving luminous radiation. The optimal conditions for the reaction have been found. A chemiluminescent method was developed for the determination of micro-quantities of DCDH and DBDH in aqueous solutions with detection limits of 0.2 and 4 ng/ml, respectively. The method was used for the analysis of the DBDH content in water and in air in production premises.

  8. Biodegradation of the nitramine explosives hexahydro-1,3,5-trinitro-1,3,5-triazine and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine in cold marine sediment under anaerobic and oligotrophic conditions.

    PubMed

    Zhao, Jian-Shen; Greer, Charles W; Thiboutot, Sonia; Ampleman, Guy; Hawari, Jalal

    2004-02-01

    The in situ degradation of the two nitramine explosives, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), was evaluated using a mixture of RDX and HMX, incubated anaerobically at 10 degrees C with marine sediment from a previous military dumping site of unexploded ordnance (UXO) in Halifax Harbor, Nova Scotia, Canada. The RDX concentration (14.7 mg.L-1) in the aqueous phase was reduced by half in 4 days, while reduction of HMX concentration (1.2 mg.L-1) by half required 50 days. Supplementation with the carbon sources glucose, acetate, or citrate did not affect the removal rate of RDX but improved removal of HMX. Optimal mineralization of RDX and HMX was obtained in the presence of glucose. Using universally labeled (UL)-[14C]RDX, we obtained a carbon mass balance distributed as follows: CO2, 48%-58%; water soluble products, 27%-31%; acetonitrile extractable products, 2.0%-3.4%; and products covalently bound to the sediments and biomass, 8.9% (in the presence of glucose). The disappearance of RDX was accompanied by the formation of the mononitroso derivative hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX) and formaldehyde (HCHO) that subsequently disappeared. In the case of HMX, mineralization reached only 13%-27% after 115 days of incubation in the presence or absence of the carbon sources. The disappearance of HMX was also accompanied by the formation of the mononitroso derivative. The total population of psychrotrophic anaerobes that grew at 10 degrees C was 2.6 x 10(3) colony-forming units.(g sediment dry mass)-1, and some psychrotrophic sediment isolates were capable of degrading RDX under conditions similar to those used for sediments. Based on the distribution of products, we suggest that the sediment microorganisms degrade RDX and HMX via an initial reduction to the corresponding mononitroso derivative, followed by denitration and ring cleavage.

  9. Dense Energetic Compounds of C, H, N, and O Atoms. III. 5-(4-Nitro-(1,2, 5)oxadiazolyl)-5H-(1,2,3)triazolo(4,5-c)(1,2,5)oxadiazole

    DTIC Science & Technology

    1993-07-21

    1,2,5)oxadiazolyl]-5H- [1,2,3]triazolo[4,5-cI[ 1,2,5] oxadiazole by A. Gunasekaran and J. H. Boyer Published in Heteroatom Chem., 1993, accepted...Nitro-(1,2,5)oxadiazolyl]-5H- [1,2,3] triazolo[4,5-c] [1,2,5] oxadiazole Ananthakrishnan Gunasekaran and Joseph H. Boyer* Department of Chemistry...diaminoazofurazan 7 by treat- ment with sodium azide and underwent thermolysis to 5-[4-azido-(1,2,5)oxadiazolyl]-5H- [1,2,3]triazolo[4,5-c](1,2,5] oxadiazole 5. The

  10. Synthesis of diversely 1,3,5-trisubstituted pyrazoles via 5-exo-dig cyclization.

    PubMed

    Borkin, Dmitry A; Puscau, Mirela; Carlson, Alena; Solan, Agnes; Wheeler, Kraig A; Török, Béla; Dembinski, Roman

    2012-06-21

    5-Exo-dig cyclocondensation of alk-3-yn-1-ones with hydrazines, in the presence of montmorillonite K-10, provides an effective method with a high atom economy for the synthesis of diversely 1,3,5-trisubstituted pyrazoles. The microwave-accelerated reaction proceeds in the absence of solvent and leads to 5-benzyl substituted pyrazoles with good yields (72-91%). The regiochemistry of the process was confirmed by the X-ray crystallographic structure determination of 1-(2-fluorophenyl)-5-(4-methylbenzyl)-3-phenyl-1H-pyrazole.

  11. TAE+ 5.1 - TRANSPORTABLE APPLICATIONS ENVIRONMENT PLUS, VERSION 5.1 (SUN3 VERSION)

    NASA Technical Reports Server (NTRS)

    TAE SUPPORT OFFICE

    1994-01-01

    workbench-generated resource files during each execution, details such as color, font, location, and object type remain independent from the application code, allowing changes to the user interface without recompiling and relinking. The Silicon Graphics version of TAE Plus now has a font caching scheme and a color caching scheme to make color allocation more efficient. In addition to WPTs, TAE Plus can control interaction of objects from the interpreted TAE Command Language. TCL provides an extremely powerful means for the more experienced developer to quickly prototype an application's use of TAE Plus interaction objects and add programming logic without the overhead of compiling or linking. TAE Plus requires MIT's X Window System, Version 11 Release 4, and the Open Software Foundation's Motif Toolkit 1.1 or 1.1.1. The Workbench and WPTs are written in C++ and the remaining code is written in C. TAE Plus is available by license for an unlimited time period. The licensed program product includes the TAE Plus source code and one set of supporting documentation. Additional documentation may be purchased separately at the price indicated below. The amount of disk space required to load the TAE Plus tar format tape is between 35Mb and 67Mb depending on the machine version. The recommended minimum memory is 12Mb. Each TAE Plus platform delivery tape includes pre-built libraries and executable binary code for that particular machine, as well as source code, so users do not have to do an installation. Users wishing to recompile the source will need both a C compiler and either GNU's C++ Version 1.39 or later, or a C++ compiler based on AT&T 2.0 cfront. TAE Plus comes with InterViews and idraw, two software packages developed by Stanford University and integrated in TAE Plus. TAE Plus was developed in 1989 and version 5.1 was released in 1991. TAE Plus is currently available on media suitable for eight different machine platforms: 1) DEC VAX computers running VMS 5.3 or higher (TK

  12. Dendrimers Based on [1,3,5]-Triazines

    PubMed Central

    STEFFENSEN, MACKAY B.; HOLLINK, EMILY; KUSCHEL, FRANK; BAUER, MONIKA; SIMANEK, ERIC E.

    2009-01-01

    A comprehensive and chronological account of dendrimers based on [1,3,5]-triazines is provided. Synthetic strategies to install the triazine through cycloaddition, cyclotrimerization, and nucleophilic aromatic substitution of cyanuric chloride are discussed. Motivations and applications of these architectures are surveyed, including the preparation of supra-molecular assemblies in the solution and solid states and their use in medicines, advanced materials, and separations when anchored to solid supports. PMID:19953202

  13. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloranisole

    DOEpatents

    Ott, Donald G.; Benziger, Theodore M.

    1990-01-01

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

  14. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

    DOEpatents

    Ott, Donald G.; Benziger, Theodore M.

    1991-01-01

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB.

  15. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene from 3,5-dichloroanisole

    DOEpatents

    Ott, D.G.; Benziger, T.M.

    1991-03-05

    Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from 3,5-dichloroanisole is described. Nitration of 3,5-dichloroanisole under relatively mild conditions gave 3,5-dichloro-2,4,6-trinitroanisole in high yield and purity. Ammonolysis of this latter compound gave the desired TATB. Another route to TATB was through the treatment of the 3,5-dichloro-2,4,6-trinitroanisole with thionyl chloride and dimethylformamide to yield 1,3,5-trichloro-2,4,6-trinitrobenzene. Ammonolysis of this product produced TATB. 8 figures.

  16. Electron impact mass spectral fragmentation of 3a,5-disubstituted 1, 3-diphenyl-3a,4,5,6-tetra-hydro-3H-1,2,4-triazolo[4,3-a][1, 5]benzo-diazepines.

    PubMed

    Xu, J; Zhang, Q; Wang, C

    2000-01-01

    The mass spectrometric behaviour of six 3a,5-disubstituted 1, 3-diphenyl-3a,4,5,6-tetrahydro-3H-1,2,4-triazolo[4,3-a][1, 5]benzodiazepines has been studied with the aid of mass-analyzed ion kinetic energy spectrometry and accurate mass measurements under electron impact ionization. All compounds show a tendency to eliminate (substituted) styrene molecules, aryl radicals, arylmethyl radicals or phenylnitrene (PhN:). All of the resulting fragment ions, except [M - PhN:](+.), could further undergo a reverse [2 + 3] cycloaddition. The [M - PhN:](+.) ions could further lose styrene derivatives and undergo a ring enlargement rearrangement. The molecular ions also show a tendency to eliminate a phenyl radical, and the [M - Ph](+) ions could eliminate styrene derivatives. The [M - R(1)CH = CH(2)](+.) ions could further lose NH(2) to yield stable tetracyclic 1,3-diphenyl-1,2,4-triazolo[4,3-d]phenanthridine ions, which could further lose benzonitrile, or undergo a reverse [2 + 3] cycloaddition. The molecular ions could also undergo a reverse [2 + 3] cycloaddition to produce N-phenylbenzonitrile imine ions and 2, 4-disubstituted 2,3-dihydro-1H-1,5-benzodiazepine ions, whose further fragmentations were also investigated.

  17. The longstanding challenge of the nanocrystallization of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX)

    PubMed Central

    Spitzer, Denis

    2017-01-01

    Research efforts for realizing safer and higher performance energetic materials are continuing unabated all over the globe. While the thermites – pyrotechnic compositions of an oxide and a metal – have been finely tailored thanks to progress in other sectors, organic high explosives are still stagnating. The most symptomatic example is the longstanding challenge of the nanocrystallization of 1,3,5-trinitroperhydro-1,3,5-triazine (RDX). Recent advances in crystallization processes and milling technology mark the beginning of a new area which will hopefully lead the pyroelectric industry to finally embrace nanotechnology. This work reviews the previous and current techniques used to crystallize RDX at a submicrometer scale or smaller. Several key points are highlighted then discussed, such as the smallest particle size and its morphology, and the scale-up capacity and the versatility of the process. PMID:28326236

  18. Delayed myelosuppression with acute exposure to hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and environmental degradation product hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX) in rats

    SciTech Connect

    Jaligama, Sridhar; Kale, Vijay M.; Wilbanks, Mitchell S.; Perkins, Edward J.; Meyer, Sharon A.

    2013-02-01

    Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), a widely used munitions compound, and hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX), its N-nitroso product of anaerobic microbial nitroreduction, are contaminants of military sites. Previous studies have shown MNX to be the most acutely toxic among the nitroreduced degradation products of RDX and to cause mild anemia at high dose. The present study compares hematotoxicity with acute oral exposure to MNX with parent RDX. Both RDX and MNX caused a modest decrease in blood hemoglobin and ∼ 50% loss of granulocytes (NOAELs = 47 mg/kg) in female Sprague–Dawley rats observed 14 days post-exposure. We explored the possibility that blood cell loss observed after 14 days was delayed in onset because of toxicity to bone marrow (BM) progenitors. RDX and MNX decreased granulocyte/macrophage-colony forming cells (GM-CFCs) at 14, but not 7, days (NOAELs = 24 mg/kg). The earliest observed time at which MNX decreased GM-CFCs was 10 days post-exposure. RDX and MNX likewise decreased BM burst-forming units-erythroid (BFU-Es) at 14, but not 7, days. Granulocyte–erythrocyte–monocyte–megakaryocyte (GEMM)-CFCs were unaffected by RDX and MNX at 7 days suggesting precursor depletion did not account for GM-CFC and BFU-E loss. MNX added to the culture media was without effect on GM-CFC formation indicating no direct inhibition. Flow cytometry showed no differential loss of BM multilineage progenitors (Thy1.1{sup +}) or erythroid (CD71{sup +}) precursors with MNX suggesting myeloid and erythroid lineages were comparably affected. Collectively, these data indicate that acute exposure to both RDX and MNX caused delayed suppression of myelo- and erythropoiesis with subsequent decrease of peripheral granulocytes and erythrocytes. Highlights: ► Acute oral exposure to munitions RDX causes myelosuppression. ► Environmental degradation product MNX is comparable in effect. ► RDX and MNX are cytotoxic to both myeloid and erythroid

  19. Anticholinesterase Activity of Potential Therapeutic 5-(1,3,3- Trimethylindolinyl) Carbamates

    DTIC Science & Technology

    1991-01-01

    hieptyleairbamaiite (VI..inid 5-(lI.3.3-trimethylindolin% 1h N-I 3 -choilorophnlc1)carb-.rnulte (VI). The inhibition studies were carried out at 25.00C at...5-hydroxyindolin- 2 -one to 5-methoxy- I .3.3-tiimiiethiylinidolin- 2 --one bý methylation of thle hydroxy compound using successive treatment with...N- CM 3 H3 C 0-C-N-H CM3 CM3 O H 0 C2 115 H3 C- 0- OC-N-C 2 H5 H 3C 0 -N 21 CH3 CM3 O H O H NM N CM3 CM3 CM3 V VI CM3 O H 0 CM3 0-C-N-CH 3 0-C

  20. Thermoelectric properties of Cu-dispersed bi0.5sb1.5te3.

    PubMed

    Kim, Il-Ho; Choi, Soon-Mok; Seo, Won-Seon; Cheong, Dong-Ik

    2012-01-05

    A novel and simple approach was used to disperse Cu nanoparticles uniformly in the Bi0.5Sb1.5Te3 matrix, and the thermoelectric properties were evaluated for the Cu-dispersed Bi0.5Sb1.5Te3. Polycrystalline Bi0.5Sb1.5Te3 powder prepared by encapsulated melting and grinding was dry-mixed with Cu(OAc)2 powder. After Cu(OAc)2 decomposition, the Cu-dispersed Bi0.5Sb1.5Te3 was hot-pressed. Cu nanoparticles were well-dispersed in the Bi0.5Sb1.5Te3 matrix and acted as effective phonon scattering centers. The electrical conductivity increased systematically with increasing level of Cu nanoparticle dispersion. All specimens had a positive Seebeck coefficient, which confirmed that the electrical charge was transported mainly by holes. The thermoelectric figure of merit was enhanced remarkably over a wide temperature range of 323-523 K.PACS: 72.15.Jf: 72.20.Pa.

  1. Thermoelectric properties of Cu-dispersed bi0.5sb1.5te3

    NASA Astrophysics Data System (ADS)

    Kim, Il-Ho; Choi, Soon-Mok; Seo, Won-Seon; Cheong, Dong-Ik

    2012-01-01

    A novel and simple approach was used to disperse Cu nanoparticles uniformly in the Bi0.5Sb1.5Te3 matrix, and the thermoelectric properties were evaluated for the Cu-dispersed Bi0.5Sb1.5Te3. Polycrystalline Bi0.5Sb1.5Te3 powder prepared by encapsulated melting and grinding was dry-mixed with Cu(OAc)2 powder. After Cu(OAc)2 decomposition, the Cu-dispersed Bi0.5Sb1.5Te3 was hot-pressed. Cu nanoparticles were well-dispersed in the Bi0.5Sb1.5Te3 matrix and acted as effective phonon scattering centers. The electrical conductivity increased systematically with increasing level of Cu nanoparticle dispersion. All specimens had a positive Seebeck coefficient, which confirmed that the electrical charge was transported mainly by holes. The thermoelectric figure of merit was enhanced remarkably over a wide temperature range of 323-523 K. PACS: 72.15.Jf: 72.20.Pa

  2. 75 FR 23574 - Airworthiness Directives; CFM International, S.A. CFM56-5B1/P, -5B2/P, -5B3/P, -5B3/P1, -5B4/P...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-04

    ..., S.A. CFM56-5B1/P, - 5B2/P, -5B3/P, -5B3/P1, -5B4/P, -5B5/P, -5B6/P, -5B7/P, -5B8/P, -5B9/P, -5B1/2P...: The FAA is superseding an existing airworthiness directive (AD) for CFM International, S.A. CFM56-5B... 80296, December 31, 2008), with a proposed AD. The proposed AD applies to CFM International, S.A....

  3. 1,3,5-Hydroxybenzene structures in mosses

    USGS Publications Warehouse

    Wilson, M.A.; Sawyer, J.; Hatcher, P.G.; Lerch, H. E.

    1989-01-01

    A number of mosses from widely different families have been studied by cross polarization solid state 13C NMR spectroscopy. Although polysaccharide-type materials dominate the NMR spectra, significant amounts of aromatic carbons are observed in some mosses. Some of this material can be removed by ultrasonic bath treatment, and is lignin derived, probably from impurities from fine root material from associated higher plants. However other material is truly moss-derived and appears to be from 1,3,5-hydroxybenzene structures. This is inconsistent with lignin as being a component of mosses, and suggests a tannin or hydroxybenzofuran polymer is responsible for moss rigidity. ?? 1989.

  4. A toxological study of 3,6-BIS(3,5-Dimethyl-1-1-Pyrazolyl)1,2-Dihydro-1,2,4,5-Tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The acute oral LD{sub 30/50} values for 3,6-BIS(3,5-Dimethyl-1-Pyrazolyl)-1,2-Dihydro-1,2,4,5-Tetrazine BIS(DMP)DHT are greater than 5g/kg. According to classical guidelines, the material would be considered only slightly toxic or practically nontoxic in both rats and mice. The sensitization study in the guinea pig did not show BIS(DMP)SHT to have potential sensitizing effects. Skin application studies on the rabbit demonstrated the material was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies.

  5. A toxological study of 3,6-BIS(3,5-Dimethyl-1-1-Pyrazolyl)1,2-Dihydro-1,2,4,5-Tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The acute oral LD[sub 30/50] values for 3,6-BIS(3,5-Dimethyl-1-Pyrazolyl)-1,2-Dihydro-1,2,4,5-Tetrazine BIS(DMP)DHT are greater than 5g/kg. According to classical guidelines, the material would be considered only slightly toxic or practically nontoxic in both rats and mice. The sensitization study in the guinea pig did not show BIS(DMP)SHT to have potential sensitizing effects. Skin application studies on the rabbit demonstrated the material was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies.

  6. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  7. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  8. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  9. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  10. 40 CFR 721.10185 - 1,2-Propanediol, 3-(diethylamino)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced...- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and reduced Me esters of reduced polymd. oxidized...)-, polymers with 5-isocyanato-1- (isocyanatomethyl)-1,3,3-trimethylcyclohexane, propylene glycol and...

  11. Toxicity of hexahydro-1,3,5-trinitro-1,3,5-triazine to larval zebrafish (Danio rerio)

    USGS Publications Warehouse

    Mukhi, S.; Pan, X.; Cobb, G.P.; Patino, R.

    2005-01-01

    Hexahydro-1,3,5-trinitro-1,3,5-triazine, a cyclonitramine commonly known as RDX, is used in the production of military munitions. Contamination of soil, sediment, and ground and surface waters with RDX has been reported in different places around the world. Acute and subacute toxicities of RDX have been relatively well documented in terrestrial vertebrates, but among aquatic vertebrates the information available is limited. The objective of this study was to characterize the acute toxicity of RDX to larval zebrafish. Mortality (LC50) and incidence of vertebral column deformities (EC50) were two of the end points measured in this study. The 96-h LC50 was estimated at 22.98 and 25.64 mg l-1 in two different tests. The estimated no-observed-effective- concentration (NOEC) values of RDX on lethality were 13.27 ?? 0.05 and 15.32 ?? 0.30 mg l-1; and the lowest-observed-effective- concentration (LOEC) values were 16.52 ?? 0.05 and 19.09 ?? 0.23 mg l-1 in these two tests, respectively. The 96-h EC50 for vertebral deformities on survivors from one of the acute lethality tests was estimated at 20.84 mg l-1, with NOEC and LOEC of 9.75 ?? 0.34 and 12.84 ?? 0.34 mg l-1, respectively. Behavioral aberrations were also noted in this acute toxicity study, including the occurrence of whirling movement and lethargic behavior. The acute effects of RDX on survival, incidence of deformities, and behavior of larval zebrafish occurred at the high end of the most frequently reported concentrations of RDX in aquatic environments. The chronic effects of RDX in aquatic vertebrates need to be determined for an adequate assessment of the ecological risk of environmental RDX. ?? 2005 Elsevier Ltd. All rights reserved.

  12. Isoxazolium N-ylides and 1-oxa-5-azahexa-1,3,5-trienes on the way from isoxazoles to 2H-1,3-oxazines

    PubMed Central

    Novikov, Mikhail S; Gorbunova, Yelizaveta G; Galenko, Ekaterina E; Mikhailov, Kirill I; Pakalnis, Viktoriia V; Avdontceva, Margarita S

    2014-01-01

    Summary Theoretical and experimental studies of the reaction of isoxazoles with diazo compounds show that the formation of 2H-1,3-oxazines proceeds via the formation of (3Z)-1-oxa-5-azahexa-1,3,5-trienes which undergo a 6π-cyclization. The stationary points corresponding to the probable reaction intermediates, isoxazolium N-ylides, were located by DFT calculations at the B3LYP/6-31G(d) level only for derivatives without a substituent in position 3 of the isoxazole ring. These isoxazolium N-ylides are thermodynamically and kinetically very unstable. According to the calculations and experimental results 2H-1,3-oxazines are usually more thermodynamically stable than the corresponding open-chain isomers, (3Z)-1-oxa-5-azahexa-1,3,5-trienes. The exception are oxaazahexatrienes derived from 5-alkoxyisoxazoles, which are thermodynamically more stable than the corresponding 2H-1,3-oxazines. Therefore, the reaction of diazo esters with 5-alkoxyisoxazoles is a good approach to 1,4-di(alkoxycarbonyl)-2-azabuta-1,3-dienes. The reaction conditions for the preparation of aryl- and halogen-substituted 2H-1,3-oxazines and 1,4-di(alkoxycarbonyl)-2-azabuta-1,3-dienes from isoxazoles were investigated. PMID:25246948

  13. Preparation of 3,3'-azobis(6-amino-1,2,4,5-tetrazine)

    DOEpatents

    Hiskey, Michael A.; Chavez, David E.; Naud, Darren

    2002-01-01

    The compound of the structure ##STR1## where a, b, c, d and e are 0 or 1 and a+b+c+d+e is from 0 to 5 is disclosed together with the species 3,3'-azobis(6-amino-1,2,4,5-tetrazine) and a process of preparing such compounds.

  14. The vibrational spectra of 1,3-dithiane-1-oxide and 1,3-dithia-1-oxocyclohept-5-ene

    NASA Astrophysics Data System (ADS)

    Noskov, A. I.; Fishman, A. I.; Galjautdinova, A. N.; Klimovitskii, E. N.

    2010-09-01

    The IR spectra of 1,3-dithiane-1-oxide (I) and 1,3-dithia-1-oxocyclohept-5-ene (II) were recorded in solution, solid and liquid phase over 4000-400 cm -1 spectral range. It was found that both (I) and (II) in liquid phase and solutions exist in two conformations: (I) chair-e ( Ce) and chair-a ( Ca) with equatorial and axial positions of the S dbnd O bond, respectively, and (II) chair-e ( Ce) and boat-e ( Be). The intensity variations with temperature (300-180 K) of the bands 632 ( Ca) and 644 cm -1 ( Ce) of (I) in acetone-d 6 and the bands 482 ( Be) и 448 cm -1 ( Ce) of (II) in melt were employed in Van't Hoff plot and gave the values Δ H°( Ca - Ce) = 380 ± 40 cal mol -1 (I) and Δ H° ( Be - Ce) = 400 ± 100 cal mol -1 (II). Ab initio calculations were carried out with the Gaussian 98 program using the basis set 6-31G(d) for (I) and 6-311++G(d,p) for (II). The energy difference between Ca and Ce conformations for (I) and Be and Ce for (II) are in a good agreement with experimental results. Vibrational frequencies for both conformations (I) and (II) were calculated. After appropriate scaling a reasonably good agreement between the experimental and calculated wave numbers was obtained.

  15. Effects of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in zebrafish: General and reproductive toxicity

    USGS Publications Warehouse

    Mukhi, S.; Patino, R.

    2008-01-01

    Mixed-sex populations of young adult zebrafish (???2-month-old) were exposed to measured RDX concentrations of 0, 1 or 9.6 ppm for up to 12 weeks followed by a 15-day rearing period in untreated water. RDX caused high mortality at 9.6 ppm, with most deaths occurring within the first 8 weeks of exposure. RDX at 9.6 ppm caused lower body weights at 4 and 8 weeks of exposure; and at 1 ppm, lower body weight was observed only at 4 weeks. Fish length was not affected by treatment at any time during the exposure period. The bioconcentration factor for RDX seemed to be influenced by time of exposure but not by water RDX concentration; its overall values were 1.01 ?? 0.13, 0.91 ?? 0.06 and 2.23 ?? 0.04 at 4, 8 weeks and 12 weeks, respectively. RDX was not detected in fish collected after the 15-day recovery period. In a separate experiment, adult females and males were separately exposed to RDX at measured concentrations of 0, 0.5 and 3.2 ppm for a period of 6 weeks. Reproductive performance was evaluated by biweekly breeding of the fish and measuring packed-egg volume (PEV) as index of fecundity. At 0.5 ppm, RDX caused elevated PEV levels relative to the control value at 2 weeks but not at 4 or 6 weeks, whereas no significant effects were noted at 3.2 ppm. Egg fertilization and embryo hatching rates were not affected by RDX at any of the concentrations tested. In conclusion, RDX at sublethal concentrations causes short-term negative effects on growth and, at 0.5 ppm, positive effects on fecundity. ?? 2008 Elsevier Ltd.

  16. Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation.

    PubMed

    Sviatenko, Liudmyla K; Gorb, Leonid; Hill, Frances C; Leszczynska, Danuta; Okovytyy, Sergiy I; Leszczynski, Jerzy

    2015-09-01

    Alkaline hydrolysis mechanism of possible environmental contaminant RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) was investigated computationally at the PCM(Pauling)/M06-2X/6-311++G(d,p) level of theory. Results obtained show that the initial deprotonation of RDX by hydroxide leads to nitrite elimination and formation of a denitrated cyclohexene intermediate. Further nucleophilic attack by hydroxide onto cyclic CN double bond results in ring opening. It was shown that the presence of hydroxide is crucial for this stage of the reaction. The dominant decomposition pathway leading to a ring-opened intermediate was found to be formation of 4-nitro-2,4-diazabutanal. Hydrolytic transformation of its byproduct (methylene nitramine) leads to end products such as formaldehyde and nitrous oxide. Computational results are in a good agreement with experimental data on hydrolysis of RDX, suggesting that 4-nitro-2,4-diazabutanal, nitrite, formaldehyde, and nitrous oxide are main products for early stages of RDX decomposition under alkaline conditions.

  17. Microbially Mediated Biodegradation of Hexahydro-1,3,5-Trinitro-1,3,5- Triazine by Extracellular Electron Shuttling Compounds

    PubMed Central

    Kwon, Man Jae; Finneran, Kevin T.

    2006-01-01

    The potential for humic substances to stimulate the reduction of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) was investigated. This study describes a novel approach for the remediation of RDX-contaminated environments using microbially mediated electron shuttling. Incubations without cells demonstrated that reduced AQDS transfers electrons directly to RDX, which was reduced without significant accumulation of the nitroso intermediates. Three times as much reduced AQDS (molar basis) was needed to completely reduce RDX. The rate and extent of RDX reduction differed greatly among electron shuttle/acceptor amendments for resting cell suspensions of Geobacter metallireducens and G. sulfurreducens with acetate as the sole electron donor. AQDS and purified humic substances stimulated the fastest rate of RDX reduction. The nitroso metabolites did not significantly accumulate in the presence of AQDS or humic substances. RDX reduction in the presence of poorly crystalline Fe(III) was relatively slow and metabolites transiently accumulated. However, adding humic substances or AQDS to Fe(III)-containing incubations increased the reduction rates. Cells of G. metallireducens alone reduced RDX; however, the rate of RDX reduction was slow relative to AQDS-amended incubations. These data suggest that extracellular electron shuttle-mediated RDX transformation is not organism specific but rather is catalyzed by multiple Fe(III)- and humic-reducing species. Electron shuttle-mediated RDX reduction may eventually become a rapid and effective cleanup strategy in both Fe(III)-rich and Fe(III)-poor environments. PMID:16957213

  18. Staphylococcus epidermidis Csm1 is a 3'-5' exonuclease.

    PubMed

    Ramia, Nancy F; Tang, Li; Cocozaki, Alexis I; Li, Hong

    2014-01-01

    Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR) offer an adaptive immune system that protects bacteria and archaea from nucleic acid invaders through an RNA-mediated nucleic acid cleavage mechanism. Our knowledge of nucleic acid cleavage mechanisms is limited to three examples of widely different ribonucleoprotein particles that target either DNA or RNA. Staphylococcus epidermidis belongs to the Type III-A CRISPR system and has been shown to interfere with invading DNA in vivo. The Type III-A CRISPR system is characterized by the presence of Csm1, a member of Cas10 family of proteins, that has a permuted histidine-aspartate domain and a nucleotidyl cyclase-like domain, both of which contain sequence features characteristic of nucleases. In this work, we show in vitro that a recombinant S. epidermidis Csm1 cleaves single-stranded DNA and RNA exonucleolytically in the 3'-5' direction. We further showed that both cleavage activities are divalent-metal-dependent and reside in the GGDD motif of the cyclase-like domain. Our data suggest that Csm1 may work in the context of an effector complex to degrade invading DNA and participate in CRISPR RNA maturation.

  19. Aromatic derivatives of 2,3-dihydro-1H-1,5-benzodiazepine

    SciTech Connect

    Orlov, V.D.; Desenko, S.M.; Kiroga, Kh.

    1987-09-01

    The formation of 2,2,4-trisubstituted 2,3-dihydro-1H-1,5-benzodiazepines in the reactions of acetylarenes with 4-ethoxy- and 3,5-dimethyl-1,2-phenylenediamine was studied. The effect of the substituents on the individual stages of the reactions is discussed. A quantum-chemical calculation of the relative nucleophilicity of 1,2-phenylenediamine, 2,3-diaminopyridine, and 3,4-diaminofurazan was undertaken.

  20. Generating technique for U(1){sup 3} 5D supergravity

    SciTech Connect

    Gal'tsov, Dmitri V.; Scherbluk, Nikolai G.

    2008-09-15

    We develop a generating technique for solutions of U(1){sup 3} 5D supergravity via dimensional reduction to three dimensions. This theory, which recently attracted attention in connection with black rings, can be viewed as a consistent truncation of the T{sup 6} compactification of the 11-dimensional supergravity. Its further reduction to three dimensions accompanied by dualization of the vector fields leads to a 3D gravity coupled sigma model on the homogeneous space SO(4,4)/SO(4)xSO(4) or SO(4,4)/SO(2,2)xSO(2,2) depending on the signature of the three-space. We construct a 8x8 matrix representation of these cosets in terms of lower-dimensional blocks. Using it we express a solution generating transformations in terms of potentials and identify those preserving asymptotic conditions relevant to black holes and black rings. As an application we derive the doubly rotating black hole solution with three independent charges. A suitable contraction of the above cosets is used to construct a new representation of the coset G{sub 2(2)}/(SL(2,R)xSL(2,R)) relevant for minimal five-dimensional supergravity.

  1. Monoclinic modification of 1,1,3,3,5,5-hexa­methyl-cyclo-1,3,5-tris­tannathiane

    PubMed Central

    Singh, Nanhai; Kumar, Abhinav; Molloy, Kieran C.; Kociok-Köhn, G.

    2008-01-01

    The asymmetric unit of the title compound, [Sn3(CH3)6S3], contains two molecules with twist-boat conformations. There are intermolecular S⋯H (2.929 Å), S⋯S (3.433 Å), S⋯C (3.465 Å) and C⋯H (2.898 Å) inter­actions in addition to prominent intermolecular Sn⋯S inter­actions of 3.692 and 3.769 Å. PMID:21200475

  2. 5,6-Dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxine-2-thione

    PubMed Central

    Wang, Guan-nan; Xiao, Xun-wen; Cai, Tongjiang; Huang, Qin

    2011-01-01

    The title mol­ecule, C5H4O2S3, consists of a planar [mean deviation = 0.020 (1) Å] 1,3-dithiole-2-thione unit with an ethyl­enedi­oxy group in the 4,5-positions. The dioxine ring is in a twist-chair conformation. PMID:21754789

  3. 5,6-Dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxine-2-thione.

    PubMed

    Wang, Guan-Nan; Xiao, Xun-Wen; Cai, Tongjiang; Huang, Qin

    2011-06-01

    The title mol-ecule, C(5)H(4)O(2)S(3), consists of a planar [mean deviation = 0.020 (1) Å] 1,3-dithiole-2-thione unit with an ethyl-enedi-oxy group in the 4,5-positions. The dioxine ring is in a twist-chair conformation.

  4. Metabolism of 1,2,3,4-, 1,2,3,5-, and 1,2,4,5-tetrachlorobenzene in the squirrel monkey

    SciTech Connect

    Schwartz, H.; Chu, I.; Villeneuve, D.C.; Benoit, F.M.

    1987-01-01

    The metabolism of three tetrachlorobenzene isomers (TeCB) was investigated in the squirrel monkey. The animals were administered orally 6 single doses of /sup 14/C-labeled 1,2,3,4-, 1,2,4,5-, or 1,2,3,5-tetrachlorobenzene over a 3-wk period at levels ranging from 50 to 100 mg/kg body weight (b.w) and kept in individual metabolism cages to collect urine and feces for radioassay. Approximately 38% (1,2,3,4-TeCB), 36% (1,2,3,5-TeCB), and 18% (1,2,4,5-TeCB) of the doses were excreted respectively in the feces 48 h post administration. In monkeys dosed with 1,2,3,4-TeCB, unchanged compound accounted for 50% of the fecal radioactivity. Unchanged compound accounted for more than 50% of the fecal radioactivity found in the monkeys dosed with 1,2,3,5-TeCB. The fecal metabolites were identified in both groups. No metabolites were detected in the feces of monkeys dosed with 1,2,4,5-TeCB. While the fecal route represented the major route of excretion for 1,2,3,4-TeCB, the other two isomers were eliminated exclusively in the feces. The above data in the squirrel monkey are different from those obtained with the rat and the rabbit, and demonstrate the different metabolic pathways for the isomers.

  5. Kv1.3/Kv1.5 heteromeric channels compromise pharmacological responses in macrophages

    SciTech Connect

    Villalonga, Nuria; Escalada, Artur; Vicente, Ruben; Sanchez-Tillo, Ester; Celada, Antonio; Solsona, Carles; Felipe, Antonio . E-mail: afelipe@ub.edu

    2007-01-26

    Voltage-dependent K{sup +} (Kv) channels are involved in the immune response. Kv1.3 is highly expressed in activated macrophages and T-effector memory cells of autoimmune disease patients. Macrophages are actively involved in T-cell activation by cytokine production and antigen presentation. However, unlike T-cells, macrophages express Kv1.5, which is resistant to Kv1.3-drugs. We demonstrate that mononuclear phagocytes express different Kv1.3/Kv1.5 ratios, leading to biophysically and pharmacologically distinct channels. Therefore, Kv1.3-based treatments to alter physiological responses, such as proliferation and activation, are impaired by Kv1.5 expression. The presence of Kv1.5 in the macrophagic lineage should be taken into account when designing Kv1.3-based therapies.

  6. Bioavailability of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX) to the Praire Vole (Microtus ochrogaster).

    SciTech Connect

    Fellows, Robert J.; Driver, Crystal J.; Cataldo, Dominic A.; Harvey, Scott D.

    2006-07-01

    Estimating risk to wildlife requires that measures of exposure be equivalent to that of the laboratory studies from which toxic responses were observed. Exposure measures are often based on modeled estimates of uptake through the food web. These modeled estimates use largely untested assumptions that can lead to inaccurate, uncertain, and unreliable estimates of exposure. Recently, concerns have been raised over the potential bioavailability and biotransfer of munitions or energetics materials such as hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). RDX is more recalcitrant in the soil, may remain as the parent compound for extended periods of time, and is rapidly taken up by the roots of higher plants and partitioned predominantly into the above ground, herbivore-accessible tissues. This study assessed plant incorporated [14C]-RDX and plant derived [14C]-RDX-metabolites ingestion by a representative hindgut herbivore, the prairie vole (Microtus ochrogaster). The animals were fed the labeled chow (≤10 g/ day max) for five or seven days followed by a six or four day chase period with the control chow prior to final weighing and sacrifice. Animal excreta including feces, urine, and respired CO2 were collected and measured. Greater than 95% of all label presented to the voles was recovered in the summed excreta. Seventy-four percent of the label in the total excreta was found in the fecal non-absorbed bulk. This means that greater than 20% of the presented 14C-RDX and plant-derived 14C-RDX-metabolites were absorbed by the animal’s digestive tracts over the time course of the experiment and modified prior to release. These materials were either metabolized to 14CO2 (8 to 10% of the total label) or removed as nitrogenous waste through the kidneys (10 to 14%). The feeding regimes were followed by a rapid, 2 to 3 day, clearing of label from the bulk feces with the cessation of exposure. Both 14C-urine and 14CO2 excretion continued after the feces cleared indicating

  7. Electron delocalization in polyenes: a semiexperimental equilibrium structure for (3E)-1,3,5-hexatriene and theoretical structures for (3Z,5Z)-, (3E,5E)-, and (3E,5Z)-1,3,5,7-octatetraene.

    PubMed

    Craig, Norman C; Demaison, Jean; Groner, Peter; Rudolph, Heinz Dieter; Vogt, Natalja

    2015-01-08

    Electronic structure theory reveals that π-electron delocalization increases with the chain length in polyenes. To analyze quantitatively this effect a semiexperimental equilibrium structure has been determined for trans-hexatriene by the mixed estimation method. For this fit rotational constants for a number of carbon and hydrogen isotopologues as well as a high-level ab initio structure have been used. The accuracy is 0.001 Å for bond lengths and 0.1° for bond angles. For the three isomers of octatetraene, high-level ab initio calculations have given a comparably accurate structure. These structures have been used in comparison with the structure of s-trans-butadiene to show that "C═C" bonds increase in length and "C-C" bonds decrease in length as the polyene chain lengthens. These structural effects of π-electron delocalization increase toward the center of polyenes. Most likely, π-π conjugation in the molecules studied plays a large part in their planarity that, in turn, forces the hydrogen atoms of cis fragments in bay regions to be in a close contact. Their distance is indeed shorter than the sum of their van der Waals radii, and they seem to participate in a six-membered ring.

  8. Teachers Teaching Teachers (T3)[TM]. Volume 5, Number 1

    ERIC Educational Resources Information Center

    von Frank, Valerie, Ed.

    2009-01-01

    "Teachers Teaching Teachers" ("T3") focuses on coaches' roles in the professional development of teachers. Each issue also explores the challenges and rewards that teacher leaders encounter. This issue includes: (1) Districts Harness the Expertise of Classroom Teachers (Valerie von Frank); (2) Tool: Measuring Collaborative…

  9. Mutagenic Potential of 1-Acetyloctahydro-3,5,7-Trinitro-1,3,5,7-Tetrazocine (SEX) and 1-Acetylhexahydro-3,5-Dinitro-1,3,5-Triazine (TAX).

    DTIC Science & Technology

    1983-11-01

    detection of carcinogens and mutagens with Salmonella/mammalian microsome mutagenicity test. Mutat Res 1975;31: 347 -364. 3. LAIR SOP OP-STX-1, Ames...ao 0 Clcc C) L-t N0 coco 0 N co N 0 0 cNao in- C)O CD0 Cc 00~ Cu S 0A co Cj C1 c ’) 0C0 C~j 1-4 *Go 4aj 4-i U . C\\ wej Cu ai -4- 0 0 ca 00 =ncx 0o. 60

  10. Inositol 1,3,4,5-tetrakisphosphate negatively regulates chemoattractant-elicited PtdIns(3,4,5)P3 signaling in neutrophils

    PubMed Central

    Jia, Yonghui; Subramanian, Kulandayan K.; Erneux, Christophe; Pouillon, Valerie; Hattori, Hidenori; Jo, Hakryul; You, Jian; Zhu, Daocheng; Schurmans, Stephane; Luo, Hongbo R.

    2007-01-01

    Summary Many neutrophil functions are mediated by PtdIns(3,4,5)P3, an essential cellular signaling molecule that exerts its function by mediating protein translocation via binding to their pleckstrin homolog (PH)-domains. In mammalian cells, its activity was previously thought to be dependent solely upon concentrations of PtdIns(3,4,5)P3 in the plasma membrane. Here we show that inositol 1,3,4,5-tetrakisphosphate (Ins(1,3,4,5)P4), a cytosolic small molecule, binds the same PH domain and compete for its binding to PtdIns(3,4,5)P3. In neutrophils, chemoattractant stimulation triggers rapid elevation in Ins(1,3,4,5)P4 level. Depletion of Ins(1,3,4,5)P4 by deleting InsP3KB, which converts Ins(1,4,5)P3 to Ins(1,3,4,5)P4, enhances the membrane translocation of PtdIns(3,4,5)P3 specific PH domain, thus augments the PtdIns(3,4,5)P3 downstream signals, leading to enhanced sensitivity to chemoattractant stimulation, elevated superoxide production, and enhanced neutrophil recruitment to inflamed peritoneal cavity. On the contrary, augmentation of intracellular Ins(1,3,4,5)P4 level blocks chemoattractant-elicited PH domain membrane translocation and dramatically decreases the sensitivity of neutrophils to chemoattractant stimulation. These findings establish a novel role for Ins(1,3,4,5)P4 in cellular signal transduction pathways and provide an alternative mechanism for modulating PtdIns(3,4,5)P3 signaling in neutrophils, namely relative levels of Ins(1,3,4,5)P4 and PtdIns(3,4,5)P3. PMID:17825589

  11. Trinuclear rare earth metal complexes based on 1,3,5-triamino-1,3,5-trideoxy-cis inositol as catalysts for the hydrolysis of phosphodiesters.

    PubMed

    Ramadan, Ahmed M; Calatayud Sala, José Miguel; Parac-Vogt, Tatjana N

    2011-02-14

    Trinuclear rare-earth metal complexes [M₃(taciH₋₃)₂](3+) (M = La(3+), Y(3+)), based on a rigid polyamino-polyalcohol ligand 1,3,5-triamino-1,3,5-trideoxy-cis-inositol (taci), are proven to be efficient catalysts for the hydrolysis of 2-hydroxypropyl-4-nitrophenyl phophate (HPNP), a commonly used RNA model system.

  12. R34D1NG W0RD5 W1TH NUMB3R5

    ERIC Educational Resources Information Center

    Perea, Manuel; Dunabeitia, Jon Andoni; Carreiras, Manuel

    2008-01-01

    Letter identities and number identities are usually thought to imply different cortical mechanisms. Specifically, the left fusiform gyrus responds more to letters than to digits (T. A. Polk et al., 2002). However, a widely circulated statement on the internet illustrates that it is possible to use numbers (leet digits) as parts of words, 4ND TH3

  13. Design, synthesis and antibacterial potential of 5-(benzo[d][1,3]dioxol-5-yl)-3-tert-butyl-1-substituted-4,5-dihydropyrazoles

    PubMed Central

    El-Behairy, Mohammed F.; Mazeed, Tarek E.; El-Azzouny, Aida A.; Aboul-Enein, Mohamed N.

    2014-01-01

    A series of 5-(benzo[d][1,3]dioxol-5-yl)-3-tert-butyl-1-substituted-4,5-dihydropyrazole derivatives 4a–e and 6a–g have been synthesized and spectrally characterized. The antibacterial activity of the novel candidates has been screened using the agar diffusion test. These compounds were endowed with high antibacterial activity against different Gram +ve and Gram −ve bacteria when compared with standard antibacterial drugs. In the light of zone of inhibition and MIC results, Sarcina and Staphylococcus aureus are the most sensitive bacteria where pyrrolidinomethanone derivative 4e showed MICs at 80 and 110 nM, respectively. While hydroxypiperidinoethanone derivative 6c showed MIC at 90 nM for Sarcina. PMID:25972742

  14. Vibrational analysis of trans, Trans, trans-2,3,4,5-tetrachlorohexa-1,3,5-trienes

    NASA Astrophysics Data System (ADS)

    Szakacs, L.; Csakvari, B.; Panchenko, Yu. N.; Pentin, Yu. A.; Aroca, R.

    Infrared and Raman spectra of t, T, t-2,3,4,5-tetrachlorohexa-1,3,5-triene were measured in liquid and crystalline phases. It is suggested that the non-planar structure of this compound may be due to the 1-3 effect. In the liquid state a mixture of rotational isomers, of C2 and Ci symmetry, was confirmed by the freezing-out of some characteristic bands in the 1600 cm -1 region in the IR and Raman spectra of the t, T, t-compound. Normal coordinate analysis was carried out using force constant values from the force field previously determined for chloroderivatives of buta-1,3-diene. A complete assignment of observed frequencies is proposed.

  15. Recyclization of 1-amino-3,5-diaryl-2,6,6-tricyanocyclohexa-1,3-dienes to pyridine derivatives

    SciTech Connect

    Abramenko, Yu.T.; Ivashchenko, A.V.; Nogaeva, K.A.; Sharanin, Yu.A.

    1986-11-01

    The base-catalyzed recyclization of 1-amino-3,5-diaryl-2,6,6-tricyanocyclohexa-1,3-dienes to 2,4-diaryl-5-cyano-6-dicyanomethylene-1,2,3,6-tetrahydropyridines, 4,6-diaryl-3-cyano-2-dicyanomethylene-1,2-dihydropyridines, and 4,6-diaryl-3-cyano-2-dicyanomethylpyridines has been investigated. The intermediate products of this reaction - cis,trans-2-amino,4,6-diaryl-1,1,3-tricyanohexa-1,3,5-trienes - have been isolated; on heating these are transformed reversibly into the initial cyclohexadienes or they isomerize irreversibly into trans,trans-hexatrienes, while in the presence of a base (piperidine, diethylamine, triethylamine, KOH), they cyclize to form the above-mentioned pyridine derivatives.

  16. Structure and thermoelectric properties of CoSb3-3XGe1.5X Te1.5X (X = 0 ~ 1)

    NASA Astrophysics Data System (ADS)

    Su, Xianli; Tang, Xinfeng; Uher, Ctirad; Wuhan University of Technology Team; University of Michigan Team

    2014-03-01

    Changes in the phonon vibration spectra created by substitutions on the rings or by deforming the rings decrease the lattice thermal conductivity. In this research we focused the Ge and Te co-doped and fully compensated CoSb3-3xGe1.5xTe1.5x skutterudite compounds for the first time. A single-phase skutterudite can be obtained with x smaller than 0.50. In comparison with a ternary skutterudite of the form CoGe1.5Te1.5, the order-disorder transition can be observed due to the different configuration of four-member pnicogen rings. Rietveld refinement result shows that the bond distance of Sb-Sb decreases with the increase of the Ge and Te content. With x smaller than 0.5, Ge/Te distribute randomly on the four-member near-square Sb rings. For the CoGe1.5Te1.5 sample, Ge Te distribute in a staggered pattern. Due to the different bonding distance and bonding angle, the near-square ring turns into a parallelogram ring, the essence of the order-disorder transition. The thermal conductivity decreases dramatically with the increasing content of Ge/Te double-doping due to the enhanced alloy scattering.

  17. New 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepines: synthesis and computational study.

    PubMed

    Kosychova, Lidija; Karalius, Antanas; Staniulytė, Zita; Sirutkaitis, Romualdas Aleksas; Palaima, Algirdas; Laurynėnas, Audrius; Anusevičius, Žilvinas

    2015-03-26

    Triazole derivatives constitute an important group of heterocyclic compounds have have been the subject of extensive study in the recent past. These compounds have shown a wide range of biological and pharmacological activities. In this work, new fused tricyclic 1-(3-nitrophenyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]-benzodiazepines have been synthesized by the thermal cyclization of N'-(2,3-dihydro-1H-1,5-benzodiazepin-4-yl)-3-nitrobenzohydrazides. After screening ethanol, toluene and 1-butanol as solvents, butanol-1 was found to be the best choice for the cyclization reaction in order to obtain the highest yields of tricyclic derivatives. The chemical structures of the synthesized compounds were elucidated by the analysis of their IR, 1H- and 13C-NMR spectral data. For tentative rationalization of the reaction processes, the global and local reactivity indices of certain compounds, taking part in the reaction pathway, were assessed by means of quantum mechanical calculations using the conceptual density functional theory (DFT) approach. This work could be useful for the synthesis of new heterocyclic compounds bearing a fused triazole ring.

  18. Acute Oral Toxicity of 1-Acetyloctahydro-3,5,7-Trinitro-1,3,5,7-Tetrazocine (Sex) in Male and Female Rats.

    DTIC Science & Technology

    1984-05-01

    flame proof cabinet at room temperature. %.. White--2 Chemical name: 1-Acetyloctahydro-3,5,7-Trinitro-1,3,5,7-Tetrazocine Chemical Abstract Service...Trinitrocyclotetramethylenetetramine Chemical Abstract Service Registry No.: 13980-00-2 Structural formula: 0 11 C-CH 0 2 N-N CH2 HC-N NO 2 , Empirical formula: C6H1

  19. Study of BNKLBT-1.5 lead-free ceramic/epoxy 1-3 composites

    SciTech Connect

    Choy, S. H.; Li, W. K.; Li, H. K.; Lam, K. H.; Chan, H. L. W.

    2007-12-01

    Bismuth sodium titanate based lead-free ceramic fiber with the chemical formula of 0.885(Bi{sub 0.5}Na{sub 0.5})TiO{sub 3}-0.05(Bi{sub 0.5}K{sub 0.5})TiO{sub 3}-0.015(Bi{sub 0.5}Li{sub 0.5}= )TiO{sub 3}-0.05BaTiO{sub 3}, BNKLBT-1.5, has been fabricated by a powder-based extrusion method. The ceramic fibers with 400 {mu}m diameter were well crystallized after being calcined at 800 deg. C and sintered at 1170 deg. C. The piezoelectric and ferroelectric properties of the single fiber were found to be 155 pC/N and {approx}34.5 {mu}C/cm{sup 2}, respectively, which is comparable with that in bulk sample. 1-3 ceramic/polymer composites were fabricated by two routes, including dice and filled method and fiber pick-and-place method. Theoretical models were used to calculate the piezoelectric properties of the composites and compared with experimental results.

  20. Study of BNKLBT-1.5 lead-free ceramic/epoxy 1-3 composites

    NASA Astrophysics Data System (ADS)

    Choy, S. H.; Li, W. K.; Li, H. K.; Lam, K. H.; Chan, H. L. W.

    2007-12-01

    Bismuth sodium titanate based lead-free ceramic fiber with the chemical formula of 0.885(Bi0.5Na0.5)TiO3-0.05(Bi0.5K0.5)TiO3-0.015(Bi0.5Li0.5)TiO3-0.05BaTiO3, BNKLBT-1.5, has been fabricated by a powder-based extrusion method. The ceramic fibers with 400μm diameter were well crystallized after being calcined at 800°C and sintered at 1170°C. The piezoelectric and ferroelectric properties of the single fiber were found to be 155pC/N and ˜34.5μC/cm2, respectively, which is comparable with that in bulk sample. 1-3 ceramic/polymer composites were fabricated by two routes, including dice and filled method and fiber pick-and-place method. Theoretical models were used to calculate the piezoelectric properties of the composites and compared with experimental results.

  1. Synthesis and bioactivity of 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-xylopyranosyl-1,3,4-oxa(thia)diazol-2-amines.

    PubMed

    He, Yao-Wu; Cao, Ling-Hua; Zhang, Jian-Bin; Wang, Duo-Zhi; Aisa, Haji Akber

    2011-04-01

    A series of new N'-[N-(2,3,4-tri-O-acetyl-β-d-xylopyranosyl)thiocarbamoyl]-2-[(1-aryl-1H-tetrazol-5-yl)sulfanyl]acetohydrazides 5a-5e were synthesized rapidly in high yields from 2-(1-aryl-1H-tetrazol-5-ylsulfanyl)acetohydrazides 3a-3e and 2,3,4-tri-O-acetyl-β-d-xylopyranosyl isothiocyanate 4, then 5a-5e were converted to a series of new 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-1,3,4-oxadiazole-2-amines 6a-6e and 5-(1-aryl-1H-tetrazol-5-ylsulfanylmethyl)-N-(2,3,4-tri-O-acetyl-β-D-xylopyranosyl)-1,3,4-thiadiazole-2-amines 7a-7e, respectively under mercuric acetate/alcohol system or acetic anhydride/phosphoric acid system, then deacetylated in the solution of CH(3)ONa/CH(3)OH. All of the novel compounds were characterized by IR, (1)H NMR, (13)C NMR, MS and elemental analysis. The structures of compounds 2e, 3e, 5a and 5c have been determined by X-ray diffraction analysis. Some of the synthesized compounds displayed PTP1B inhibition and microorganism inhibition.

  2. Neutron Diffraction Study of Nonstoichiometry in Ba1.5La1.5Cu3Oy

    NASA Astrophysics Data System (ADS)

    Izumi, Fujio; Takayama-Muromachi, Eiji; Kobayashi, Michiko; Uchida, Yoshishige; Asano, Hajime; Ishigaki, Tōru; Watanabe, Noboru

    1988-05-01

    The structure parameters of annealed and quenched samples of Ba1.5La1.5Cu3Oy were refined by the Rietveld analysis of TOF neutron powder diffraction data. Partial occupation of an oxygen site at (0, 1/2, 0) causes nonstoichiometry in the oxide. The y values calculated from the occupation factors of oxygen at this site are 7.20 (annealed) and 6.76 (quenched), which are in fair agreement with those determined by iodometry: 7.15 (annealed) and 6.74 (quenched).

  3. A novel dilithiation approach to 3,4-dihydro-2H-1,3-benzothiazines, 3,4-Dihydro-2H-1,3-benzoxazines, and 2,3,4,5-tetrahydro-1,3-benzothiazepines.

    PubMed

    Katritzky, Alan R; Xu, Yong-Jiang; Jain, Ritu

    2002-11-15

    3,4-Dihydro-2H-1,3-benzothiazines 4, 3,4-dihydro-2H-1,3-benzoxazines 9, and 2,3,4,5-tetrahydro-1,3-benzothiazepines 6 were synthesized by directed ortho-lithiation of thiophenols and phenols and by side-chain lithiation of substituted thiophenols, respectively, in one-pot by reacting with N,N-bis[(benzotriazol-1-yl)methyl]amines 3 as 1,3-biselectrophile synthons.

  4. Fluorination of 1,2,3,4- and 1,2,3,5-tetrahalobenzenes with potassium fluoride in dimethyl sulfone

    USGS Publications Warehouse

    Finger, G.C.; Dickerson, D.R.; Shiley, R.H.

    1972-01-01

    1,2,3,4-Tetrachlorobenzene, 1,2,3,5-tetrachlorobenzene, 2,4,6-trichlorofluorobenzene, and 2,6-dichloro-1,4-difluorobenzene were fluorinated with potassium fluoride and potassium fluoride-cesium fluoride mixtures in dimethyl sulfone. By varying the concentration, temperature and reaction time, the degree of fluorination could be controlled to some extent. The optimum conditions for producing mono-, di- and tri-fluoro-substituted chlorobenzenes and trace amounts of tetrafluorobenzene from the corresponding tetrachlorobenzenes are given. 1,2,3,5-Tetrafluorobenzene was obtained in 44.8% yield from 2,6-dichloro-1,4-difluorobenzene. 1,2,3,4-Tetrafluorobenzene was obtained in only trace amounts from 1,2,3,4-tetrachlorobenzene. A total of 24 new chlorofluorobenzenes and intermediates are described. Fluorination with potassium fluoride and certain other metal fluorides was also investigated. ?? 1972.

  5. Spectroscopic and laser properties of Er(3+):Yb(3+):LuAl(3)(BO(3))(4) crystal at 1.5-1.6 microm.

    PubMed

    Chen, Yujin; Lin, Yanfu; Huang, Jianhua; Gong, Xinghong; Luo, Zundu; Huang, Yidong

    2010-06-21

    An Er(3+):Yb(3+):LuAl(3)(BO(3))(4) crystal doped with 24.1 at.% Yb(3+) and 1.1 at.% Er(3+) ions was grown by the flux method. The polarized spectroscopic properties related to the operation of 1.5-1.6 microm laser of the crystal were evaluated at room temperature. The laser properties of a 0.7-mm-thick, c-cut crystal were investigated in diode-end-pumped hemispherical and plano-plano cavities, respectively. Compared with those of Er(3+):Yb(3+):YAl(3)(BO(3))(4) crystal obtained under similar experimental conditions, higher maximum output peak power, higher slope efficiency, and lower threshold were achieved in the Er(3+):Yb(3+):LuAl(3)(BO(3))(4) crystal.

  6. GENE EXPRESSION CHANGES IN ARABIDOPSIS THALIANA SEEDLING ROOTS EXPOSED TO THE MUNITION HEXAHYDRO-1,3,5-TRINITRO-1,3,5-TRIAZINE

    EPA Science Inventory

    Arabidopsis thaliana root transcriptome responses to the munition, hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), were assessed using serial analysis of gene expression (SAGE). Comparison of the transcriptional profile for the RDX response to a profile previously described for Ar...

  7. 5β-Reduced steroids and human Δ(4)-3-ketosteroid 5β-reductase (AKR1D1).

    PubMed

    Chen, Mo; Penning, Trevor M

    2014-05-01

    5β-Reduced steroids are non-planar steroids that have a 90° bend in their structure to create an A/B cis-ring junction. This novel property is required for bile-acids to act as emulsifiers, but in addition 5β-reduced steroids have remarkable physiology and may act as potent tocolytic agents, endogenous cardiac glycosides, neurosteroids, and can act as ligands for orphan and membrane bound receptors. In humans there is only a single 5β-reductase gene AKR1D1, which encodes Δ(4)-3-ketosteroid-5β-reductase (AKR1D1). This enzyme is a member of the aldo-keto reductase superfamily, but possesses an altered catalytic tetrad, in which Glu120 replaces the conserved His residue. This predominant liver enzyme generates all 5β-dihydrosteroids in the C19-C27 steroid series. Mutations exist in the AKR1D1 gene, which result in loss of protein stability and are causative in bile-acid deficiency.

  8. Refined Synthesis of 2,3,4,5-Tetrahydro-1,3,3-trimethyldipyrrin, a Deceptively Simple Precursor to Hydroporphyrins

    PubMed Central

    Ptaszek, Marcin; Bhaumik, Jayeeta; Kim, Han-Je; Taniguchi, Masahiko; Lindsey, Jonathan S.

    2008-01-01

    2,3,4,5-Tetrahydro-1,3,3-trimethyldipyrrin (1) is a crucial building block in the rational synthesis of chlorins and oxochlorins. The prior 5-step synthesis of 1 from pyrrole-2-carboxaldehyde (2) employed relatively simple and well-known reactions yet suffered from several drawbacks, including limited scale (≥ 0.5 g of 1 per run). A streamlined preparation of 1 has been developed that entails four steps: (i) nitro-aldol condensation of 2 and nitromethane under neat conditions to give 2-(2-nitrovinyl)pyrrole (3), (ii) reduction of 3 with NaBH4 to give 2-(2-nitroethyl)pyrrole (4), (iii) Michael addition of 4 with mesityl oxide under neat conditions or at high concentration to give γ-nitrohexanonepyrrole 5, and (iv) reductive cyclization of 5 with zinc/ammonium formate to give 1. Several multistep transformations have been established, including the direct conversion of 2 → 1. The advantages of the new procedures include (1) fewer steps, (2) avoidance of several problematic reagents, (3) diminished consumption of solvents and reagents, (4) lessened reliance on chromatography, and (5) scalability. The new procedures facilitate the preparation of 1 at the multigram scale. PMID:19132135

  9. SCDAP/RELAP5/MOD 3.1 Code Manual: Developmental assessment. Volume 5

    SciTech Connect

    Hohorst, J.K.; Johnsen, E.C.; Allison, C.M.

    1995-06-01

    The SCDAP/RELAP5 code has been developed for best estimate transient simulation of Light Water Reactor coolant systems during a severe accident. The code models the coupled behavior of the reactor coolant system, the core, fission product released during a severe accident transient as well as large and small break loss of coolant accidents, operational transients such as anticipated transient without SCRAM, loss of offsite power, loss of feedwater, and loss of flow. A generic modeling approach is used that permits as much of a particular system to be modeled as necessary. Control system and secondary system components are included to permit modeling of plant controls, turbines, condensers, and secondary feedwater conditioning systems. This volume contains detailed code-to-data calculations performed using SCDAP/RELAP5/MOD3.1, as well as comparison calculations performed with earlier code versions. Results of full plant calculations which include Surry, TMI-2, and Browns Ferry are described. Results of a nodalization study, which accounted for both axial and radial nodalization of the core, are also reported.

  10. Software Design Document Vehicle Simulation CSCI (5). Volume 3, Sections 2.5.4 - 2.6.18.12.1

    DTIC Science & Technology

    1991-06-01

    vec sub Section 2.6.2.65 vec mag3 /simnet/common/include/global/sim macros.h zero qet-new velocities Section 2.5.12.29.3 f mat copy Section 2.6.2.12.1...Section 2.1.2.2.3.1.1 vehicle place Section 2.5.19.1.2 v_mag Macro defined in /simnet/releasesrclibsrc/include/dyn state.h mag3 Macro defined in

  11. 78 FR 1855 - 1-Methyl-3,5,7-Triaza-1-Azoniatricyclodecane Chloride (Busan1024); Amendment To Terminate Uses

    Federal Register 2010, 2011, 2012, 2013, 2014

    2013-01-09

    ... AGENCY 1-Methyl-3,5,7-Triaza-1-Azoniatricyclodecane Chloride (Busan1024); Amendment To Terminate Uses... unit. Table 1--1-Methyl-3,5,7-Triaza-1-Azoniatricyclodecane Chloride (Busan1024) Product Cancellation... amendment to terminate uses of 1-Methyl-3,5,7-Triaza-1- Azoniatricyclodecane Chloride (Busan...

  12. 3-(3,5-Dimethyl-1H-pyrazol-1-yl)propanamide

    PubMed Central

    Zhang, Jian-Feng; Huang, Feng; Chen, Shu-Jiao

    2009-01-01

    In the crystal of the title compound, C8H13N3O, mol­ecules are linked by inter­molecular N—H⋯N and N—H⋯O hydrogen bonds into a three-dimensional network. Additional stabilization is provided by weak inter­molecular C—H⋯O hydrogen bonds. PMID:21577897

  13. Crystal structure of 1,3-bis-(3-tert-butyl-2-hy-droxy-5-methyl-benz-yl)-1,3-diazinan-5-ol monohydrate.

    PubMed

    Rivera, Augusto; Miranda-Carvajal, Ingrid; Ríos-Motta, Jaime; Bolte, Michael

    2016-09-01

    In the title hydrate, C28H42N2O3·H2O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intra-molecular O-H⋯N hydrogen bonds, each generating an S(6) ring motif. In the crystal, classical O-H⋯O hydrogen bonds connect the 1,3-diazinane and water mol-ecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0922 (18).

  14. Utilization of the 1, 2, 3, 5-Thiatriazolidin-3-one 1, 1-Dioxide Scaffold in the Design of Potential Inhibitors of Human Neutrophil Proteinase 3

    PubMed Central

    Dou, Dengfeng; He, Guijia; Li, Yi; Lai, Zhong; Wei, Liuqing; Alliston, Kevin R.; Lushington, Gerald H.; Eichhorn, David M.; Groutas, William C.

    2010-01-01

    The S’ subsites of human neutrophil proteinase 3 (Pr 3) were probed by constructing diverse libraries of compounds based on the 1, 2, 3, 5-thiatriazolidin-3-one 1, 1-dioxide using combinational and click chemistry methods. The multiple points of diversity embodied in the heterocyclic scaffold render it well-suited to the exploration of the S’ subsites of Pr 3. Molecular modeling studies suggest that further exploration of the S’ subsites of Pr 3 using the aforementioned heterocyclic scaffold may lead to the identification of highly selective, reversible competitive inhibitors of Pr 3. PMID:20061159

  15. Problem Definition Study on 1,3-Dinitrobenzene, 1,3,5-Trinitrobenzene and Di-n-Propyl Adipate

    DTIC Science & Technology

    1979-11-01

    velocity in rats were studied by Pankow et ai. (1974) and Pankow et aZ. (1975). Male outbred albino rats, about 70 days old and weighing approximately...investigated the toxicity of 1,3,5- trinitrobenzene to rats. For the study, male albino rats, weighing between 100 and 170 grams, received 5% w/v 1,3,5...nitroaromatic compounds ’ teas ted, t*h..s, -,d iic a rir tha ,, -initro’enzene was i--ore readily reduced than other nitroaromatic compounds. Chambers

  16. Bimanes (1,5-Diazabicyclo(3.3.0)Octadiendiones). Laser Activity in syn- Bimanes

    DTIC Science & Technology

    1990-05-24

    oou InterimzOCRA Technica FROM 6/189T5.3j9 3 a 19 16mitr SUPPLEENTAR NOTATION ONOACESIN Heteroatom Chmitr 22217-0 (99) 11. 7CSTIT icueScrt CastoD n)8...bimanes 1. , 4 LO, 4 26 and i-thia-syn-(methylenemethyl)binane 50: and RE. 0-20 for 26 syn-bimanes. The bimane dyes tended to be more photostable and more ...Boyer, C. M. Lau, I. R. Politzer, K. Thangaraj, G. Kumar, V. T. Ramakrishnan, and T. G. Pavlopoulos Prepared for Publication in the Heteroatom Chemistry

  17. In Vitro Study of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX) Metabolism in Human Liver

    DTIC Science & Technology

    2008-10-01

    Casarett & Doull ’s Toxicology: The Basic Science of Poisons (2001) by Curtis D. Klaassen 6111 Edition, Chapter 13, The McGraw-Hill Companies, lnc. e. Lev...Rhodococcus sp. Strain DN22, Applied and Environ. Micro. 69(3): 1347-51. c. Helena M. B. Seth-Smith (2002): MICROBIAL DEGRADATION OF RDX, Ph.D. thesis...Li of In Vitro ADMET Laboratories, LLC, Rockville, MD )> Dr. David Kwok of Biopharmaceutical Research Inc, Canada )> Oliver Curtis and Michael Hable of Directorate of Laboratory Sciences, US Army CHPPM 17

  18. Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study.

    PubMed

    Qian, Wen; Zhang, Weibin; Zong, Hehou; Gao, Guofang; Zhou, Yang; Zhang, Chaoyang

    2016-01-01

    The vibrational spectrum, phonon dispersion curve, and phonon density of states (DOS) of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX) crystal were obtained by molecular simulation and calculations. As results, it was found that the peaks at low frequency (0-2.5 THz) are comparable with the experimental Terahertz absorption and the molecular vibrational modes are in agreement with previous reports. Thermodynamic properties including Gibbs free energy, enthalpy, and heat capacity as functions of temperature were obtained based on the calculated phonon spectrum. The heat capacity at normal temperature was calculated using linear fitting method, with a result consistent with experiments. Graphical Abstract Phonon spectrum and heat capacity of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine from DFT calculation.

  19. Development of a Relative Source Contribution Factor for Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)

    DTIC Science & Technology

    2009-09-01

    Larson et al., 1999) describe different experiments in which a number of garden crops (bush bean, tomato, lettuce , and radish varieties) and field...tomato, lettuce , and radish varieties) and field crops (corn, soybean, and alfalfa) grown in uncontaminated (free of explosives) soils at a site...irrigated with 1.0 μg/ml RDX. Price et al. (1997) conducted greenhouse studies in which selected agronomic species, corn, tomato, lettuce , and radish

  20. P2X3 receptors induced inflammatory nociception modulated by TRPA1, 5-HT3 and 5-HT1A receptors.

    PubMed

    Krimon, Suzy; Araldi, Dionéia; do Prado, Filipe César; Tambeli, Cláudia Herrera; Oliveira-Fusaro, Maria Cláudia G; Parada, Carlos Amílcar

    2013-11-01

    It has been described that endogenous ATP via activation of P2X3 and P2X2/3 receptors contributes to inflammatory nociception in different models, including the formalin injected in subcutaneous tissue of the rat's hind paw. In this study, we have evaluated whether TRPA1, 5-HT3 and 5-HT1A receptors, whose activation is essential to formalin-induced inflammatory nociception, are involved in the nociception induced by activation of P2X3 receptors on subcutaneous tissue of the rat's hind paw. We have also evaluated whether the activation of P2X3 receptors increases the susceptibility of primary afferent neurons to formalin action modulated by activation of TRPA1, 5-HT3 or 5-HT1A receptors. Nociceptive response intensity was measured by observing the rat's behavior and considering the number of times the animal reflexively raised its hind paw (flinches) in 60min. Local subcutaneous administration of the selective TRPA1, 5-HT3 or 5-HT1A receptor antagonists HC 030031, tropisetron and WAY 100,135, respectively, prevented the nociceptive responses induced by the administration in the same site of the non-selective P2X3 receptor agonist αβmeATP. Administration of the selective P2X3 and P2X2/3 receptor antagonist A-317491 or pretreatment with oligonucleotides antisense against P2X3 receptor prevented the formalin-induced behavioral nociceptive responses during the first and second phases. Also, the co-administration of a subthreshold dose of αβmeATP with a subthreshold dose of formalin induced nociceptive behavior, which was prevented by local administration of tropisetron, HC 030031 or WAY 100, 135. These findings have demonstrated that the activation of P2X3 receptors induces inflammatory nociception modulated by TRPA1, 5-HT3 and 5-HT1A receptors. Also, they suggest that inflammatory nociception is modulated by the release of endogenous ATP and P2X3 receptor activation, which in turn, increases primary afferent nociceptor susceptibility to the action of inflammatory

  1. Cleavage of carbon-nitrogen bond in 1,3,5-tri-tert-butyl-1,3,5-triazacyclohexane by copper(I) bromide

    NASA Astrophysics Data System (ADS)

    Khatua, Suman; Majumdar, Amit

    2016-09-01

    Reactions of CuCl, CuCl2 and CuBr2 with 1,3,5-tri-tert-butyl-1,3,5-triazacyclohexane (tBu3tach) resulted in the formation of [(tBu3tach-H)+(CuCl2)] (1), [(tBu3tach)(CuCl2)] (2) and [(tBu3tach-H)+(CuBr2)] (3) respectively. Interestingly, CuBr was found to mediate the cleavage of the C-N bonds of tBu3tach in a vast range of solvents, namely, chloroform, dichloromethane, tetrahydrofuran, acetonitrile and methanol to yield [Cu4Br4(tBuNCH2)4] (4) and stands as an example of C-N bond cleavage of 1,3,5-triazacyclohexane rings by copper salts. Compounds 1 and 3 contains amidinium cations and are unstable in solution towards the release of copper. The release of copper from 3 in solution was confirmed by the isolation of the compound, [CuBr(MeCN)] (5). Formation of the amidinium cations [(tBu3tach-H)+] in 1 and 3 may be avoided by the use of PPh3 to yield [(tBu3tach)Cu(PPh3)](PF6) (6), while the coordinated N-tert-butylmethanimine (tBuNCH2) in 4 could be replaced by PPh3 to yield [Cu4Br4(PPh3)4] (7). Complexes 1-7 are characterized by a combination of single crystal X-ray structure determination and/or elemental analysis, NMR, IR, and UV-Vis spectroscopy, and Mass spectrometry.

  2. Subchronic Toxicity Studies on 1-3-5-Trinitrobenzene, 1-3-Dinitrobenzene, and Tetryl in Rats

    DTIC Science & Technology

    1994-04-20

    female rats consuming 1200 mg TNE/kg diet was reduced and resulted in a significant decrease in absolute body weights. A decrease in testi -~ cular weight...ALL DAYS: ALL SEX: F, ALL GaOU: 1 2 3 4 S 6 NUM•NER Of ANIMALS: S5 S S 0 StV f SEV f SLv f SLY 0 STY E SrV Dilatation, Ductal 2 0.80 3 1.40 0 0 0 0

  3. 1,3,5-Tri- and 1,3,4,5-tetra-substituted 1,4-diazepin-2-one solid-phase synthesis.

    PubMed

    Iden, Hassan S; Lubell, William D

    2008-01-01

    Solid-phase syntheses of 1,3,5-tri-substituted and 1,3,4,5-tetra-substituted 1,4-diazepin-2-ones 15-18 have been accomplished by employing inexpensive commercially available alpha- and beta-amino acids on Wang resin. Reductive amination of the imine formed by condensation of Wang aldehyde resin respectively with beta-alaninate 2 and beta-homophenylalaninate 3, followed by aminoacylation with a set of alpha-N-Boc amino acids (Phe epsilon-( Z)-Lys, and Leu) gave tertiary amide resins 7 and 8. Exposure of resins 7 and 8 to an excess of vinyl magnesium bromide in the presence of copper cyanide gave the corresponding gamma,delta-unsaturated ketone resins 9 and 10 by way of a cascade addition. Diazepinones were made by Boc deprotection and intramolecular reductive amination. To diversify the heterocycle, N-alkylation was performed using a series of alkyl halides. Alternatively, diazepinones 15e-g were obtained from treatment of methyl beta-alaninate resins 4 and 20 under similar copper-catalyzed cascade conditions to afford the gamma,delta-unsaturated ketone 21, which was acylated using alpha-N-Fmoc-amino acids (Phe, Trp, gamma-(t-Bu)-Glu). Formation of diazepinones 15 followed a similar protocol, after Fmoc removal with piperidine. Cleavage of the heterocycles with TFA/TES 95:5 gave the N1-p-hydroxybenzyl diazepinones 15-18 in overall isolated yields from 6 to 24% after purification in purities ranging from 81 to 100% according to LCMS analysis.

  4. Characterization of Metabolites during Biodegradation of Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX) with Municipal Anaerobic Sludge†

    PubMed Central

    Hawari, Jalal; Halasz, Annamaria; Sheremata, Tamara; Beaudet, Sylvie; Groom, Carl; Paquet, Louise; Rhofir, Chakib; Ampleman, Guy; Thiboutot, Sonia

    2000-01-01

    The biodegradation of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in liquid cultures with municipal anaerobic sludge showed that at least two degradation routes were involved in the disappearance of the cyclic nitramine. In one route, RDX was reduced to give the familiar nitroso derivatives hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine (MNX) and hexahydro-1,3-dinitroso-5-nitro-1,3,5-triazine (DNX). In the second route, two novel metabolites, methylenedinitramine [(O2NNH)2CH2] and bis(hydroxymethyl)nitramine [(HOCH2)2NNO2], formed and were presumed to be ring cleavage products produced by enzymatic hydrolysis of the inner C—N bonds of RDX. None of the above metabolites accumulated in the system, and they disappeared to produce nitrous oxide (N2O) as a nitrogen-containing end product and formaldehyde (HCHO), methanol (MeOH), and formic acid (HCOOH) that in turn disappeared to produce CH4 and CO2 as carbon-containing end products. PMID:10831452

  5. 5-Stabilized phosphatidylinositol 3,4,5-trisphosphate analogues bind Grp1 PH, inhibit phosphoinositide phosphatases, and block neutrophil migration.

    PubMed

    Zhang, Honglu; He, Ju; Kutateladze, Tatiana G; Sakai, Takahiro; Sasaki, Takehiko; Markadieu, Nicolas; Erneux, Christophe; Prestwich, Glenn D

    2010-02-15

    Metabolically stabilized analogues of PtdIns(3,4,5)P3 have shown long-lived agonist activity for cellular events and selective inhibition of lipid phosphatase activity. We describe an efficient asymmetric synthesis of two 5-phosphatase-resistant analogues of PtdIns(3,4,5)P3, the 5-methylene phosphonate (MP) and 5-phosphorothioate (PT). Furthermore, we illustrate the biochemical and biological activities of five stabilized PtdIns(3,4,5)P3 analogues in four contexts. First, the relative binding affinities of the 3-MP, 3-PT, 5-MP, 5-PT, and 3,4,5-PT3 analogues to the Grp1 PH domain are shown, as determined by NMR spectroscopy. Second, the enzymology of the five analogues is explored, showing the relative efficiency of inhibition of SHIP1, SHIP2, and phosphatase and tensin homologue deleted on chromosome 10 (PTEN), as well as the greatly reduced ability of these phosphatases to process these analogues as substrates as compared to PtdIns(3,4,5)P3. Third, exogenously delivered analogues severely impair complement factor C5a-mediated polarization and migration of murine neutrophils. Finally, the new analogues show long-lived agonist activity in mimicking insulin action in sodium transport in A6 cells.

  6. Influence of the chemical structure on odor qualities and odor thresholds in homologous series of alka-1,5-dien-3-ones, alk-1-en-3-ones, alka-1,5-dien-3-ols, and alk-1-en-3-ols.

    PubMed

    Lorber, Katja; Schieberle, Peter; Buettner, Andrea

    2014-02-05

    Odor qualities and odor thresholds in air in homologous series of synthesized alk-1-en-3-ols and alka-1,5-dien-3-ols and their corresponding ketones were evaluated by gas chromatography-olfactometry. In the series of the alk-1-en-3-ols and alk-1-en-3-ones the odor quality changed successively from pungent for the compounds with five carbon atoms via metallic, vegetable-like for the six- and seven-carbon odorants to mushroom-like for the compounds with eight and nine carbon atoms. With further increase in chain length the mushroom-like impression decreased and changed to citrus-like, soapy, or herb-like. In both series, two odor threshold minima were found for the six-carbon and also for the eight- and nine-carbon odorants, respectively. In contrast to this, the odor qualities in the series of the (Z)- and (E)-alka-1,5-dien-3-ols and their corresponding ketones did not change significantly with geranium-like, metallic odors and an increasing mushroom-like odor note with increasing chain length. The lowest thresholds were found for the eight- and nine-carbon (Z)-compounds, respectively.

  7. Synthesis and nucleophilic aromatic substitution of 3-fluoro-5-nitro-1-(pentafluorosulfanyl)benzene

    PubMed Central

    Ajenjo, Javier; Greenhall, Martin; Zarantonello, Camillo

    2016-01-01

    Summary 3-Fluoro-5-nitro-1-(pentafluorosulfanyl)benzene was prepared by three different ways: as a byproduct of direct fluorination of 1,2-bis(3-nitrophenyl)disulfane, by direct fluorination of 4-nitro-1-(pentafluorosulfanyl)benzene, and by fluorodenitration of 3,5-dinitro-1-(pentafluorosulfanyl)benzene. The title compound was subjected to a nucleophilic aromatic substitution of the fluorine atom with oxygen, sulfur and nitrogen nucleophiles affording novel (pentafluorosulfanyl)benzenes with 3,5-disubstitution pattern. Vicarious nucleophilic substitution of the title compound with carbon, oxygen, and nitrogen nucleophiles provided 3-fluoro-5-nitro-1-(pentafluorosulfanyl)benzenes substituted in position four. PMID:26977178

  8. Outcomes of the 5-4-3-2-1 Go Childhood Obesity Community Trial

    ERIC Educational Resources Information Center

    Evans, W. Douglas; Christoffel, Katherine K.; Necheles, Jonathan; Becker, Adam B.; Snider, Jeremy

    2011-01-01

    Objectives: To determine effects of the "5-4-3-2-1 Go" community social marketing campaign on obesity risk factors. Methods: We randomly assigned 524 parents of 3- to 7-year-old children to receive "5-4-3-2-1 Go" counseling or not. We surveyed parents about "5-4-3-2-1 Go!" behaviors and perceptions of children's behaviors at baseline and one year…

  9. Synthesis and optical properties of new 5'-aryl-substituted 2,5-bis(3-decyl-2,2'-bithiophen-5-yl)-1,3,4-oxadiazoles

    PubMed Central

    Kostyuchenko, Anastasia Sergeevna; Zheleznova, Tatyana Yu; Stasyuk, Anton Jaroslavovich; Kurowska, Aleksandra; Domagala, Wojciech

    2017-01-01

    New photoluminescent donor–acceptor–donor (DAD) molecules, namely 5'-aryl-substituted 2,5-bis(3-decyl-2,2'-bithiophen-5-yl)-1,3,4-oxadiazoles were prepared by palladium-catalyzed coupling from readily available compounds such as ethyl 3-decyl-2,2'-bithiophene-5-carboxylate and aryl halides. The obtained compounds feature increasing bathochromic shifts in their emission spectra with increasing aryl-substituent size yielding blue to bluish-green emissions. At the same time, their absorption spectra are almost independent from the identity of the terminal substituent with λmax values ranging from 395 to 405 nm. The observed trends are perfectly predicted by quantum chemical DFT/TDDFT calculations carried out for these new molecules. PMID:28326140

  10. Software Design Document Vehicle Simulation CSCI (5). Volume 1. Sections 1.0 - 2.2.3.1

    DTIC Science & Technology

    1991-06-01

    169 2.1.2.2.2.14.4 storeroundfired ........................ 170 2.1.2.2.2.14.5 store_viewmagnification ........... 171 x BBN Systems and...1330 2.6.1.4.2 allocate- x -powers .............. 1331 2.6.1.4.3 allocate-y-.powers .............. 1332 2.6.1.4.4 allocate-sim-lin-eq...1332 2.6.1.4.5 generate x -powers.............. 1333 2.6.1.4.6 generate..y-powers.............. 1333 2.6.1.4.7 generate-simjlineq

  11. 3-tert-Butyl 5-methyl (2R,4S,5R)-2-(4-methoxyphenyl)-4-(3-nitrophenyl)-1,3-oxazolidine-3,5-dicarboxylate

    PubMed Central

    Montiel-Smith, Sara; Bernès, Sylvain; Sandoval-Ramírez, Jesús; Meza-Reyes, Socorro; Dubois, Joëlle

    2012-01-01

    The title mol­ecule, C23H26N2O8, was synthesized in three steps starting from m-nitro­cinnamic acid. The central oxazolidine ring adopts an almost perfect envelope conformation with the O atom as the flap [puckering parameter ϕ = 0.3 (6)°]. The dihedral angle formed by the benzene rings is 61.81 (9)°. In the crystal, mol­ecules are connected into double chains parallel to [010] by C—H⋯O hydrogen bonds. The absolute configuration was assigned from the synthetic procedure. PMID:23284466

  12. Characterization of 5' promoter and exon 1-3 polymorphism of the RAET1E gene.

    PubMed

    Cox, Steven T; Pearson, Hayley; Laza-Briviesca, Raquel; Pesoa, Susanna; Vullo, Carlos; Madrigal, J Alejandro; Saudemont, Aurore

    2016-01-01

    NKG2D is an activating receptor utilized by natural killer (NK) cells that recognizes upregulated ligands on infected, tumorigenic and damaged cells, leading to their cytolysis. However, the NKG2D ligand (NKG2DL) system is very complex with eight known gene loci encoding slightly different molecules. Furthermore, most NKG2DL gene loci such as MICA and MICB are highly polymorphic with potential for functional differences. NKG2DL expression on tumors varies depending on the malignancy and tumors can also release soluble NKG2DL that exert anergic effects on NK cells when engagement with NKG2D occurs, allowing escape from NK cell immunosurveillance. We carried out RAET1E typing of IHW cell line DNA, including a 580 bp proximal promoter fragment and exons 1-3 identifying 13 of 15 known RAET1E alleles. We determined 7 polymorphisms within the promoter region, including 2 already known that contributed to 9 promoter types. RAET1E alleles with variability in the extracellular region also differed with respect to promoter type and one allele, RAET1E(∗)003, associated with 5 promoter types. We then identified putative transcription factor binding sites for RAET1E, and found 5 of the 7 promoter polymorphisms may disrupt these sites, abrogating binding of transcription factors and varying the potential level of expression.

  13. Influence of medium acidity upon the luminescence properties of 2,5-diphenyl-1,3,4-oxadiazole and 2,5-diphenyl-1,3-oxazole

    NASA Astrophysics Data System (ADS)

    Trifonov, Rostislav E.; Rtishchev, Nikolai I.; Ostrovskii, Vladimir A.

    1996-12-01

    The luminescence properties of 2,5-diphenyl-1,3,4-oxadiazole and 2,5-diphenyl-1,3-oxazole in aqueous solutions of sulfuric acid (pH 7 to Ho - 10) were studied. The spectral parameters are essentially acidity dependent, which is due to the acid-base equilibria of these heterocycles both in the ground and in the first excited singlet states. The difference between these two compounds is governed by their dissimilar solvation. The basicity constants of 2,5-diphenyl-1,3,4-oxadiazole in the S0 state (p KBH+ = - 2.49) and 2,5-diphenyl-1,3-oxazole in the S0 and S1 states ( pK BH+ = -1.93, pK BH+∗ = 1.95) were experimentally obtained. The enthalpies of formation, electron charge density, and geometry of the bases and corresponding conjugate acids in the S0 and S1 states were calculated by the MNDO method.

  14. TAE+ 5.1 - TRANSPORTABLE APPLICATIONS ENVIRONMENT PLUS, VERSION 5.1 (SUN3 VERSION WITH MOTIF)

    NASA Technical Reports Server (NTRS)

    TAE SUPPORT OFFICE

    1994-01-01

    workbench-generated resource files during each execution, details such as color, font, location, and object type remain independent from the application code, allowing changes to the user interface without recompiling and relinking. The Silicon Graphics version of TAE Plus now has a font caching scheme and a color caching scheme to make color allocation more efficient. In addition to WPTs, TAE Plus can control interaction of objects from the interpreted TAE Command Language. TCL provides an extremely powerful means for the more experienced developer to quickly prototype an application's use of TAE Plus interaction objects and add programming logic without the overhead of compiling or linking. TAE Plus requires MIT's X Window System, Version 11 Release 4, and the Open Software Foundation's Motif Toolkit 1.1 or 1.1.1. The Workbench and WPTs are written in C++ and the remaining code is written in C. TAE Plus is available by license for an unlimited time period. The licensed program product includes the TAE Plus source code and one set of supporting documentation. Additional documentation may be purchased separately at the price indicated below. The amount of disk space required to load the TAE Plus tar format tape is between 35Mb and 67Mb depending on the machine version. The recommended minimum memory is 12Mb. Each TAE Plus platform delivery tape includes pre-built libraries and executable binary code for that particular machine, as well as source code, so users do not have to do an installation. Users wishing to recompile the source will need both a C compiler and either GNU's C++ Version 1.39 or later, or a C++ compiler based on AT&T 2.0 cfront. TAE Plus comes with InterViews and idraw, two software packages developed by Stanford University and integrated in TAE Plus. TAE Plus was developed in 1989 and version 5.1 was released in 1991. TAE Plus is currently available on media suitable for eight different machine platforms: 1) DEC VAX computers running VMS 5.3 or higher (TK

  15. Regioselective synthesis of 5- and 6-methoxybenzimidazole-1,3,5-triazines as inhibitors of phosphoinositide 3-kinase.

    PubMed

    Miller, Michelle S; Pinson, Jo-Anne; Zheng, Zhaohua; Jennings, Ian G; Thompson, Philip E

    2013-02-01

    Phosphoinositide 3-kinases (PI3K) hold significant therapeutic potential as novel targets for the treatment of cancer. ZSTK474 (4a) is a potent, pan-PI3K inhibitor currently under clinical evaluation for the treatment of cancer. Structural studies have shown that derivatisation at the 5- or 6-position of the benzimidazole ring may influence potency and isoform selectivity. However, synthesis of these derivatives by the traditional route results in a mixture of the two regioisomers. We have developed a straightforward regioselective synthesis that gave convenient access to 5- and 6-methoxysubstituted benzimidazole derivatives of ZSTK474. While 5-methoxy substitution abolished activity at all isoforms, the 6-methoxy substitution is consistently 10-fold more potent. This synthesis will allow convenient access to further 6-position derivatives, thus allowing the full scope of the structure-activity relationships of ZSTK474 to be probed.

  16. (3R,4S)-3,4-Isopropylidenedioxy-5-phenylsulfonylmethyl-3,4-dihydro-2H-pyrrole 1-oxide

    PubMed Central

    Flores, Mari Fe; Garcia, P.; M. Garrido, Narciso; Sanz, Francisca; Diez, David

    2011-01-01

    The title compound, C14H17NO5S, was prepared by oxidation of (2R,3S,4R)-2-phenyl­sulfonyl­methyl-1-hy­droxy-3,4-iso­pro­pyl­idene­dioxy­pyrrolidine. Its crystal structure confirms unequivocally its configuration. Two inter­molecular C—H⋯O inter­actions help to establish the packing. PMID:21754431

  17. Benzene-1,3,5-tri-carb-oxy-lic acid-pyridinium-2-olate (1/3).

    PubMed

    Campos-Gaxiola, José J; Zamora Falcon, Felipe; Corral Higuera, Ramón; Höpfl, Herbert; Cruz-Enríquez, Adriana

    2014-04-01

    The asymmetric unit of the title compound, C9H6O6·3C5H5NO, contains one benzene-1,3,5-tri-carb-oxy-lic acid mol-ecule (BTA) and three pyridin-2-ol mol-ecules each present in the zwitterion form. In the crystal, these entities are linked through O-H⋯O(-) and N(+)-H⋯O(-) hydrogen bonds, forming sheets parallel to (10-1). These layers contain macrocyclic rings of composition [BTA]2[pyol]6 and with graph-set notation R (6) 8(44), which are stacked along c through π-π inter-actions [inter-centroid distances = 3.536 (2)-3.948 (3) Å]. They are inter-connected by N(+)-H⋯O(-) hydrogen-bonded chains of pyridin-2-ol mol-ecules running parallel to c, forming a three-dimensional network. There are also C-H⋯O hydrogen bonds present which reinforce the three-dimensional structure.

  18. Photochemical carbonylation of adamantanes; simple synthesis of 1,3,5,7-tetranitroadamantane

    SciTech Connect

    Bashir-Hashemi, A.; Li, J.; Gelber, N.

    1995-12-01

    1,3,5,7-Tetranitroadamantane (2) was obtained from the irradiation of a mixture of 1-adamantanecarboxylic acid (1) and oxalylchloride followed by conversion of chlorocarbonyl functions to nitro groups using the method of Eaton et. al.

  19. Crystallographic and magnetic properties of (Nd,Dy) 3Fe 27.5(Ti,Mo) 1.5 compounds

    NASA Astrophysics Data System (ADS)

    Han, S. B.; Liu, X. F.; Lv, J. Y.; Peng, J.; Hao, Y. M.; Li, X. J.; Chen, D. F.; Xue, Y. J.; Li, J. H.; Hu, Z. B.

    2006-06-01

    A systematic study of the formation, structure and magnetic properties of (Nd,Dy) 3Fe 27.5(Ti,Mo) 1.5 compounds has been performed. Rietveld analyses of the X-ray patterns of the samples indicate that the concentrations of Ti and Mo affect the formation and structural properties slightly, whereas different rare-earth (Nd and Dy) contents influence them significantly. It is found that high Dy contents make it difficult to form the 3:29-type structures. The Curie temperatures of Nd 2.1Dy 0.9Fe 27.5Ti 1.5-xMo x decrease monotonically as more Ti was replaced by Mo but their saturation magnetizations remain almost unchanged; in contrast, for Nd 3-yDy yFe 27.5TiMo 0.5, their saturation magnetizations decrease monotonically with increasing Dy contents while their Curie temperatures are constant.

  20. Synthesis, Antimitotic and Antivascular Activity of 1-(3′,4′,5′-Trimethoxybenzoyl)-3-arylamino-5-amino-1,2,4-triazoles

    PubMed Central

    Romagnoli, Romeo; Baraldi, Pier Giovanni; Salvador, Maria Kimatrai; Prencipe, Filippo; Bertolasi, Valerio; Cancellieri, Michela; Brancale, Andrea; Hamel, Ernest; Castagliuolo, Ignazio; Consolaro, Francesca; Porcú, Elena; Basso, Giuseppe; Viola, Giampietro

    2014-01-01

    A new class of compounds that incorporated the structural motif of the 1-(3′,4′,5′-trimethoxtbenzoyl)-3-arylamino-5-amino-1,2,4-triazole molecular skeleton was synthesized and evaluated for their antiproliferative activity in vitro, interactions with tubulin, and cell cycle effects. The most active agent, 3c, was evaluated for antitumor activity in vivo. Structure-activity relationships were elucidated with various substituents on the phenyl ring of the anilino moiety at the C-3 position of the 1,2,4-triazole ring. The best results for inhibition of cancer cell growth were obtained with the p-Me, m,p-diMe, and p-Et phenyl derivatives 3c, 3e, and 3f, respectively, and overall, these compounds were more or less as active as CA-4. Their vascular disrupting activity was evaluated in HUVEC cells, with compound 3c showing activity comparable with that of CA-4. Compound 3c almost eliminated the growth of syngeneic hepatocellular carcinoma in Balb/c mice, suggesting that 3c could be a new antimitotic agent with clinical potential. PMID:25025853

  1. Synthesis of Some New 3, 5-Bis (substituted) Pyrazoles and Isoxazoles Based on (N’1E, N’3E)- N’1, N’3-Bis (3, 4, 5-substitutedbenzlidene) Malonohydrazide under Solvothermal Conditions

    PubMed Central

    Abdu Musad, Ebraheem; Lokanatha Rai, Kuriya Madavu; Byrappa, Kullaiah

    2010-01-01

    The new 3,5-(substituted) pyrazoles and isoxazoles were prepared by reaction of (N’1E, N’3E)- N’1, N’3-bis (3,4,5-substitutedbenzylidene)malonohydrazide with hydrazine hydrate and hydroxylamine hydrochloride respectively under solvothermal conditions involving an ecofriendly method without any environmental pollution, the yield are in the range of 75–96%. The structure of the new compounds were established using elemental analysis, IR, 1H NMR, 13C NMR. PMID:23675175

  2. A second polymorph of 2,4,6-tris­(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine

    PubMed Central

    Ng, Seik Weng

    2012-01-01

    The mol­ecule of the title compound, C18H21N9, is nearly planar, with the three pyrazole rings aligned at 2.40 (5), 9.27 (5) and 9.71 (5)° with respect to the triazine ring. The triazine ring is planar (r.m.s. deviation = 0.005 Å), the distortion from a hexa­gonal arrangement arising from the angles at the N [112.4 (1)–113.1 (1)°] and C [127.1 (1)–127.6 (1)°] atoms deviating from 120°. The crystal studied was an inversion twin. PMID:23284510

  3. Crystal structure of 3-ferrocenyl-1-phenyl-1H-pyrrole, [Fe(η5-C5H4 cC4H3 NPh)(η5-C5H5)

    PubMed Central

    Pfaff, Ulrike; Korb, Marcus; Lang, Heinrich

    2016-01-01

    The mol­ecular structure of the title compound, [Fe(C5H5)(C15H12N)], consists of a ferrocene moiety with an N-phenyl­pyrrole heterocycle bound to one cyclo­penta­dienyl ring. The 1,3-disubstitution of the pyrrole results in an L-shaped arrangement of the mol­ecule with plane inter­sections of 2.78 (17)° between the pyrrole and the N-bonded phenyl ring and of 8.17 (18)° between the pyrrole and the cyclo­penta­dienyl ring. In the crystal, no remarkable inter­molecular inter­actions are observed PMID:26870594

  4. The spectroscopic analysis of the v2 = 1, v5 = 1, and v3 = v6 = 1 infrared vibration system of H3SiI

    NASA Astrophysics Data System (ADS)

    Canè, Elisabetta; Villa, Mattia; Tamassia, Filippo; Fusina, Luciano; Bürger, Hans; Litz, Marion

    2016-06-01

    The ν2 (A1)/ν5 (E)/ν3 + ν6 (E) band system of H328SiI was investigated using Fourier transform infrared spectra recorded from 820 to 1100 cm- 1 at a resolution of 2.0 × 10- 3 cm- 1. In total, 11,903 transitions were assigned. Additional 1466 transitions reaching the v3 = v6 = 1 state were obtained from the ν3 + ν6 - ν6 and ν3 + ν6 - ν3 hot bands near 360 and 590 cm- 1, respectively. Moreover, 30 highly accurate CO2 laser sideband transitions of the rQ0 branch of ν5 (J.M. Frye, W. Schupita, and G. Magerl, J. Mol. Spectrosc. 128, 427 (1988)) were implemented in the data set with J max ″ = 140 and K max ″ = 21. To adequately reproduce the complex pattern of interacting levels the Hamiltonian employed included 14 off-diagonal terms. These comprise x,y Coriolis ro-vibration resonances, between ν2/ν5, ν2/ν3 + ν6 and ν53 + ν6, and the anharmonic Fermi resonance between ν53 + ν6. All these resonances strongly perturb the v2 = 1, v5 = 1, and v3 = v6 = 1 excited states whose rounded deperturbed vibrational term values are 904.5, 941.1, and 953.7 cm- 1, respectively. In addition, the Δl = Δk = ± 2 l-resonance was found to be active within the v3 = v6 = 1 state and between v5 = 1 and v3 = v6 = 1; the Δl = ± 2 , Δk = ∓ 1 l-resonance within the v5 = 1 state and between v5 = 1 and v3 = v6 = 1 was established, as well as the Δl = ± 1 , Δk = ∓ 2 α resonance between v2 = 1 and v5 = 1. A standard deviation of the fit, 0.48 × 10- 3 cm- 1, resulted which is ca. three times the estimated precision of experimental wavenumbers. Improved J-dependent ground state parameters of H3SiI were obtained by fitting 5420 combination differences, σ(fit) = 0.22 × 10- 3 cm- 1.

  5. The preparation of 3-substituted-1,5-dibromopentanes as precursors to heteracyclohexanes

    PubMed Central

    Ringstrand, Bryan; Oltmanns, Martin; Batt, Jeffrey A; Jankowiak, Aleksandra; Denicola, Richard P

    2011-01-01

    Summary The methodology to prepare 3-substituted 1,5-dibromopentanes I and their immediate precursors, which include 3-substituted 1,5-pentanediols VII or 4-substituted tetrahydropyrans VIII, is surveyed. Such dibromides I are important intermediates in the preparation of liquid crystalline derivatives containing 6-membered heterocyclic rings. Four dibromides 1a–1d containing simple alkyl and more complex fragments at the 3-position were prepared. 3-Propyl- and 3-pentyl-pentane-1,5-diol (2a,b) were prepared starting from either glutaconate or malonate diesters, while tetrahydropyrans 3c and 3d were obtained from tetrahydro-4H-pyran-4-one. The advantages and disadvantages of each route are discussed. Dibromides 1c and 1d were used to prepare sulfonium zwitterions 11c and 11d. PMID:21512596

  6. 3,3'-(Ethylenedioxy)dipropiononitrile as an Electrolyte Additive for 4.5 V LiNi1/3Co1/3Mn1/3O2/Graphite Cells.

    PubMed

    Wang, Chengyun; Yu, Le; Fan, Weizhen; Liu, Jiangwen; Ouyang, Liuzhang; Yang, Lichun; Zhu, Min

    2017-03-22

    3,3'-(Ethylenedioxy)dipropiononitrile (EDPN) has been introduced as a novel electrolyte additive to improve the oxidation stability of the conventional carbonate-based electrolyte for LiNi1/3Co1/3Mn1/3O2/graphite pouch batteries cycled under high voltage. Mixing 0.5 wt % EDPN into the electrolyte greatly improved the capacity retention, from 32.5% to 83.9%, of cells cycled for 100 times in the range 3.0-4.5 V with a rate of 1C. The high rate performance (3C and 5C) was also improved, while the cycle performance was similar to that of the cell without EDPN when cycled between 3.0 and 4.2 V. Further evidence of a stable protective interphase film can be formed on the LiNi1/3Co1/3Mn1/3O2 electrode surface due to the presence of EDPN in the electrolyte. This process effectively suppresses the oxidative decomposition of electrolyte and the growth in the charge-transfer resistance of the LiNi1/3Co1/3Mn1/3O2 electrode and greatly improves the high-voltage electrochemical properties for the cells. In contrast, EDPN has no positive effect on the cyclic performance of the LiNi0.5Co0.2Mn0.3O2-based cell under high operating voltage.

  7. 10 CFR 960.3-1-5 - Basis for site evaluations.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Basis for site evaluations. 960.3-1-5 Section 960.3-1-5 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL SITES FOR A... understanding of the potential effects of engineered barriers on the overall performance of the...

  8. Stimulation of 5-HT1A, 5-HT1B, 5-HT2A/2C, 5-HT3 and 5-HT4 receptors or 5-HT uptake inhibition: short- and long-term memory.

    PubMed

    Meneses, Alfredo

    2007-11-22

    In order to determine whether short- (STM) and long-term memory (LTM) function in serial or parallel manner, serotonin (5-hydroxtryptamine, 5-HT) receptor agonists were tested in autoshaping task. Results show that control-vehicle animals were modestly but significantly mastering the autoshaping task as illustrated by memory scores between STM and LTM. Thus, post-training administration of 8-OHDPAT (agonist for 5-HT(1A/7) receptors) only at 0.250 and 0.500 mg/kg impaired both STM and LTM. CGS12066 (agonist for 5-HT(1B)) produced biphasic affects, at 5.0 mg/kg impaired STM but at 1.0 and 10.0 mg/kg, respectively, improved or impaired LTM. DOI (agonist for 5-HT(2A/2C) receptors) dose-dependently impaired STM and, at 10.0 mg/kg only impaired LTM. Both, STM and LTM were impaired by either mCPP (mainly agonist for 5-HT(2C) receptors) or mesulergine (mainly antagonist for 5-HT(2C) receptors) lower dose. The 5-HT(3) agonist mCPBG at 1.0 impaired STM and its higher dose impaired both STM and LTM. RS67333 (partial agonist for 5-HT(4) receptors), at 5.0 and 10.0 mg/kg facilitated both STM and LTM. The higher dose of fluoxetine (a 5-HT uptake inhibitor) improved both STM and LTM. Using as head-pokes during CS as an indirect measure of food-intake showed that of 30 memory changes, 21 of these were unrelated to the former. While some STM or LTM impairments can be attributed to decrements in food-intake, but not memory changes (either increase or decreases) produced by 8-OHDPAT, CGS12066, RS67333 or fluoxetine. Except for animals treated with DOI, mCPBG or fluoxetine, other groups treated with 5-HT agonists 6 h following autoshaping training showed similar LTM and unmodified CS-head-pokes scores.

  9. 5-(Adamantan-1-yl)-3-[(4-benzyl­piperazin-1-yl)meth­yl]-1,3,4-oxadiazole-2(3H)-thione

    PubMed Central

    El-Emam, Ali A.; El-Brollosy, Nasser R.; Attia, Mohamed I.; Said-Abdelbaky, Mohammed; García-Granda, Santiago

    2012-01-01

    The mol­ecule of the title compound, C24H32N4OS, is a functionalized 1,3,4-oxadiazole-2-thione with substituted piperazine and adamantanyl substituents attached at the 3- and 5-positions, respectively, of the oxadiazole spacer with an approximately C-shaped conformation. In the crystal, mol­ecules form dimers via C—H⋯S inter­action. The piperazine ring has a chair conformation; the substituents S, methyl­ene C and adamantane C of the essentially planar oxadiazole ring are approximately in the same plane, with distances of −0.046 (2), −0.085 (5) and 0.003 (4) Å, respectively. The dihedral angle between the planes of the phenyl and oxadiazole rings is 31.3 (3)°. PMID:22798843

  10. Synthesis of Substituted 2,3,5,6-tetraarylbenzo(1,2-b:5,4-b')difurans

    NASA Technical Reports Server (NTRS)

    Abdul-Aziz, Mahmoud; Auping, Judith V.; Meador, Michael A.

    1995-01-01

    A series of substituted 2,3,5,6-tetraarylbenzo(l,2-b:5,4-b')difurans 1 was synthesized. This synthesis is based upon the photocyclization of 2,5-dibenzoylresorcinol dibenzyl ethers to the corresponding tetrahydrobenzo(1,2-b:5,4-b')difurans. Treatment of the photoproducts with methanesulfonyl chloride in pyridine afforded 1 in overall yields ranging from 30-72%. A number of these compounds have high fluorescence quantum yields (of phi(sub f) = 0.76-0.90), and their fluorescence spectra exhibit large solvatochromic shifts. These compounds may be suitable for use as fluorescent probes.

  11. Synaptic PI(3,4,5)P3 is required for Syntaxin1A clustering and neurotransmitter release.

    PubMed

    Khuong, Thang Manh; Habets, Ron L P; Kuenen, Sabine; Witkowska, Agata; Kasprowicz, Jaroslaw; Swerts, Jef; Jahn, Reinhard; van den Bogaart, Geert; Verstreken, Patrik

    2013-03-20

    PI(3,4,5)P3 is a low-abundance lipid thought to play a role in the regulation of synaptic activity; however, the mechanism remains obscure. We have constructed novel split Venus-based probes and used superresolution imaging to localize PI(3,4,5)P3 at Drosophila larval neuromuscular synapses. We find the lipid in membrane domains at neurotransmitter release sites, where it concentrates with Syntaxin1A, a protein essential for vesicle fusion. Reducing PI(3,4,5)P3 availability disperses Syntaxin1A clusters and increasing PI(3,4,5)P3 levels rescues this defect. In artificial giant unilamellar vesicles, PI(3,4,5)P3 also induces Syntaxin1A domain formation and this clustering, in vitro and in vivo, is dependent on positively charged residues in the Syntaxin1A-juxtamembrane domain. Functionally, reduced PI(3,4,5)P3 causes temperature-sensitive paralysis and reduced neurotransmitter release, a phenotype also seen in animals expressing a Syntaxin1A with a mutated juxtamembrane domain. Thus, our data indicate that PI(3,4,5)P3, based on electrostatic interactions, clusters Syntaxin1A at release sites to regulate neurotransmitter release.

  12. 1,1',4,5-tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[d,f][1,3,2]dioxaphosphepine-6',6'''-dibenzo[d,f][1,3,2]dioxaphosphepine

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The title compound 1,1',4,5-tetrahydrotrispiro[1,3,2-diazaphosphole-2,2'-[1,3,5,2,4,6]triazatriphosphinine-4',6''-dibenzo[d,f][1,3,2]dioxaphosphepine-6',6'''-dibenzo[d,f][1,3,2]dioxaphosphepine], C26H22N5O4P3, at 100°K has monoclinic (P21/c) symmetry and is achieved in a two step synthesis that does...

  13. Molecular docking studies of (1E,3E,5E)-1,6-Bis(substituted phenyl)hexa-1,3,5-triene and 1,4-Bis(substituted trans-styryl)benzene analogs as novel tyrosinase inhibitors.

    PubMed

    Ha, Young Mi; Lee, Hye Jin; Park, Daeui; Jeong, Hyoung Oh; Park, Ji Young; Park, Yun Jung; Lee, Kyung Jin; Lee, Ji Yeon; Moon, Hyung Ryong; Chung, Hae Young

    2013-01-01

    We simulated the docking of the tertiary structure of mushroom tyrosinase with our compounds. From the structure-tyrosinase inhibitory activity relationship, it is notable that compounds 4, 8 and 11 showed similar or better activity rates than kojic acid which was used as a positive control. Compounds 17, 21, and 23 among benzene analogs that possess the same substituent showed significantly lower tyrosinase inhibitory effects. Therefore, we have confirmed that among the compounds showing better tyrosinase inhibitory effects than kojic acid, the compounds with triene analogs have better tyrosinase inhibitory effect than the compounds with benzene analogs. Docking simulation suggested the mechanism of compounds by several key residues which had possible hydrogen bonding interactions. The pharmacophore model underlined the features of active compounds, 4,4'-((1E,3E,5E)-hexa-1,3,5-triene-1,6-diyl)diphenol, 5,5'-((1E,3E,5E)-hexa-1,3,5-triene-1,6-diyl)bis(2-methoxy-phenol), and 5,5'-((1E,3E,5E)-hexa-1,3,5-triene-1,6-diyl)dibenzene-1,3-diol among triene derivatives which had several hydrogen bond groups on both terminal rings. The soundness of the docking results and the agreement with the pharmacophores suggest that it can be conveniently exploited to design inhibitors with an improved affinity for tyrosinase.

  14. RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) biodegradation in aquifer sediments under manganese-reducing conditions

    USGS Publications Warehouse

    Bradley, Paul M.; Dinicola, Richard S.

    2005-01-01

    A shallow, RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine)–contaminated aquifer at Naval Submarine Base Bangor has been characterized as predominantly manganese-reducing, anoxic with local pockets of oxic conditions. The potential contribution of microbial RDX degradation to localized decreases observed in aquifer RDX concentrations was assessed in sediment microcosms amended with [U-14C] RDX. Greater than 85% mineralization of 14C-RDX to 14CO2 was observed in aquifer sediment microcosms under native, manganese-reducing, anoxic conditions. Significant increases in the mineralization of 14C-RDX to 14CO2 were observed in anoxic microcosms under NO3-amended or Mn(IV)-amended conditions. No evidence of 14C-RDX biodegradation was observed under oxic conditions. These results indicate that microbial degradation of RDX may contribute to natural attenuation of RDX in manganese-reducing aquifer systems.

  15. Ab initio study of coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) explosive

    NASA Astrophysics Data System (ADS)

    Mohammed, Abdelsalam; Ågren, Hans; Thorvaldsen, Andreas J.; Ruud, Kenneth

    2010-01-01

    Coherent anti-Stokes Raman scattering (CARS) of the 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) C 3H 6N 6O 6 molecule is studied by ab initio methods. The results are compared to available experimental observations and against calculations and experimental observations of the conventional non-resonant Raman spectrum for RDX. It is found that all intense bands in the observed CARS spectrum and all Raman differential cross sections are well reproduced by the calculations. The features of the resonant CARS signal vary strongly from the corresponding Raman signal, and are obtained with a considerably larger cross section, a fact that could further facilitate the use of CARS spectroscopy in applications of stand-off detection of gaseous samples at ultra-low concentrations.

  16. Overestimation of nitrate and nitrite concentrations in water samples due to the presence of nitroglycerin or hexahydro-1,3,5-trinitro-1,3,5-triazine.

    PubMed

    Bordeleau, Geneviève; Martel, Richard; Lévesque, Richard; Ampleman, Guy; Thiboutot, Sonia; Marois, André

    2012-08-24

    A large number of laboratory studies have reported nitrite (NO(2)(-)) and nitrate (NO(3)(-)) to be among the most common degradation products of the high explosives nitroglycerin (NG) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Additionally, several field studies have reported the presence of RDX or NG along with NO(3)(-) in groundwater near production plants. Most studies, however, did not specify whether their NO(2)(-) and NO(3)(-) analyses were performed on samples which also contained RDX or NG. Inconsistent NO(2)(-)/NO(3)(-) results obtained in our laboratory suggested that the presence of RDX or NG in water samples caused an overestimation of NO(2)(-) and NO(3)(-) concentrations when using two of the most common analytical methods, namely ionic chromatography and automated colorimetry. This could have important implications for mass balance calculations and for environmental decisions. This paper focused on quantifying the overestimation of NO(2)(-)/NO(3)(-) due to the presence of RDX and NG, and finding a method for extracting RDX and NG from water samples without affecting NO(2)(-)/NO(3)(-). Results showed that the overestimation can be predicted using regression coefficients; however the margin of error at the 95% confidence level was between 5 and 15%. Alternatively, a cartridge was found which retains both RDX and NG without affecting NO(2)(-)/NO(3)(-). The cartridge can be used for concentrating the RDX or NG in dilute environmental samples, while removing RDX/NG from solution to allow the interference-free analysis of NO(2)(-)/NO(3)(-). Additionally, if recovery of RDX/NG from the cartridges is not desired, the cartridges could be used for the extraction of more than one sample, thus reducing the costs.

  17. Drosophila 14-3-3/PAR-5 is an essential mediator of PAR-1 function in axis formation.

    PubMed

    Benton, Richard; Palacios, Isabel M; St Johnston, Daniel

    2002-11-01

    PAR-1 kinases are required to determine the anterior-posterior (A-P) axis in C. elegans and Drosophila, but little is known about their molecular function. We identified 14-3-3 proteins as Drosophila PAR-1 interactors and show that PAR-1 binds a domain of 14-3-3 distinct from the phosphoserine binding pocket. PAR-1 kinases phosphorylate proteins to generate 14-3-3 binding sites and may therefore directly deliver 14-3-3 to these targets. 14-3-3 mutants display identical phenotypes to par-1 mutants in oocyte determination and the polarization of the A-P axis. Together, these results indicate that PAR-1's function is mediated by the binding of 14-3-3 to its substrates. The C. elegans 14-3-3 protein, PAR-5, is also required for A-P polarization, suggesting that this is a conserved mechanism by which PAR-1 establishes cellular asymmetries.

  18. Synthesis and antitubercular activity of novel 4-substituted imidazolyl-2,6-dimethyl-N3,N5-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides.

    PubMed

    Fassihi, Afshin; Azadpour, Zahra; Delbari, Neda; Saghaie, Lotfollah; Memarian, Hamid R; Sabet, Razieh; Alborzi, Abdolvahab; Miri, Ramin; Pourabbas, Bahman; Mardaneh, Jalal; Mousavi, Pegah; Moeinifard, Behzad; Sadeghi-Aliabadi, Hojjat

    2009-08-01

    A series of 4-substituted imidazolyl-2,6-dimethyl-N(3),N(5)-bisaryl-1,4-dihydropyridine-3,5-dicarboxamides were prepared. They were screened as antitubercular agents against Mycobacterium tuberculosis H(37)Rv. Minimum inhibitory concentrations (MICs) were determined using agar proportion method. Compound 3i with 1-benzyl-2-methylthio-1H-imidazole-5-yl substituent at C-4 position and 4'-chloromophenyl group at C-3 and C-5 positions of the 1,4-dihydropyridine ring was the most potent one among the tested compounds. It was as potent as rifampicin against M. tuberculosis H(37)RV. Compound 3l also was an active antitubercular agent with the same substituent as compound 3i at the C-4 position and 3'-pyridyl group at C-3 and C-5 positions of the 1,4-dihydropyridine ring.

  19. 1-(2-Ethoxyethyl)-1H-pyrazolo[4,3-d]pyrimidines as potent phosphodiesterase 5 (PDE5) inhibitors.

    PubMed

    Tollefson, Michael B; Acker, Brad A; Jacobsen, E J; Hughes, Robert O; Walker, John K; Fox, David N A; Palmer, Michael J; Freeman, Sandra K; Yu, Ying; Bond, Brian R

    2010-05-15

    1H-Pyrazolo[4,3-d]pyrimidines are a class of potent and selective second generation phosphodiesterase 5 (PDE5) inhibitors. This work explores the potency, selectivity and efficacy of 1-(2-ethoxyethyl)-1H-pyrazolo[4,5-d]pyrimidines as PDE5 inhibitors resulting in the advancement of a clinical candidate.

  20. Synthesis, spectral characterization, single crystal and conformational study of 1,5-dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one derivatives

    NASA Astrophysics Data System (ADS)

    Venkateswaramoorthi, R.; John Francis Xavier, J.; Krishnasamy, K.; Saleem, H.

    2012-03-01

    1,5-Dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one 1 and their derivatives 2-8 were obtained by condensation of 2,6-dimethyl cyclohexanone, Ammonium acetate and substituted aromatic aldehydes and characterized by FT-IR, FT-Raman, 1H NMR, 13C NMR, GC-MS, HOMOCOSY, HSQC, NOESY, single crystal X-ray diffraction analysis and theoretical DFT calculation. Compound 1 crystallized in the Triclinic system, space group P-1 with a = 6.8950(5) Ǻ, b = 11.5889(9) Ǻ, c = 11.9172(9) Ǻ, α = 76.277(4)°, β = 78.000(3)°, γ = 72.920(4)°, V = 874.41(12) Ǻ3 and Z = 2. 1,5-Dimethyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one 1 and their derivatives 2-8 were exist in boat-chair conformation with equatorial orientation of all the substituents at piperidine ring (two phenyl rings at C-2 and C-4 position, two methyl substituents at C-1 and C-5 position) of compound 1. In the crystal structure of compound 1, the molecules are connected by Nsbnd H⋯Odbnd C intermolecular hydrogen bonds. The existence of boat-chair conformation was confirmed by single crystal X-ray diffraction analysis and theoretical DFT calculation.

  1. Cosubstrate independent mineralization of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by a Desulfovibrio species under anaerobic conditions.

    PubMed

    Arnett, Clint M; Adrian, Neal R

    2009-02-01

    Past handling practices associated with the manufacturing and processing of the high explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) has resulted in extensive environmental contamination. In-situ biodegradation is a promising technology for remediating RDX contaminated sites but often relies on the addition of a cosubstrate. A sulfate-reducing bacterium isolated from an RDX-degrading enrichment culture was studied for its ability to grow on RDX as a sole source of carbon and nitrogen and for its ability to mineralize RDX in the absence of a cosubstrate. The results showed the isolate degraded 140 muM RDX in 63 days when grown on RDX as a carbon source. Biomass within the carbon limited culture increased 9-fold compared to the RDX unamended controls. When the isolate was incubated with RDX as sole source of nitrogen it degraded 160 muM RDX in 41 days and exhibited a 4-fold increase in biomass compared to RDX unamended controls. Radiolabeled studies under carbon limiting conditions with (14)C-hexahydro-1,3,5-trinitro-1,3,5-triazine confirmed mineralization of the cyclic nitramine. After 60 days incubation 26% of the radiolabel was recovered as (14)CO(2), while in the control bottles less than 1% of the radiolabel was recovered as (14)CO(2). Additionally, approximately 2% of the radiolabeled carbon was found to be associated with the biomass. The 16S rDNA gene was sequenced and identified the isolate as a novel species of Desulfovibrio, having a 95.1% sequence similarity to Desulfovibrio desulfuricans. This is the first known anaerobic bacterium capable of mineralizing RDX when using it as a carbon and energy source for growth.

  2. PPIP5K1 modulates ligand competition between diphosphoinositol polyphosphates and PtdIns(3,4,5)P3 for polyphosphoinositide-binding domains.

    PubMed

    Gokhale, Nikhil A; Zaremba, Angelika; Janoshazi, Agnes K; Weaver, Jeremy D; Shears, Stephen B

    2013-08-01

    We describe new signalling consequences for PPIP5K1 (diphosphoinositol pentakisphosphate kinase type 1)-mediated phosphorylation of InsP6 and 5-InsP7 to 1-InsP7 and InsP8. In NIH 3T3 cells, either hyperosmotic stress or receptor activation by PDGF (platelet-derived growth factor) promoted translocation of PPIP5K1 from the cytoplasm to the plasma membrane. The PBD1 (polyphosphoinositide-binding domain) in PPIP5K1 recapitulated that translocation. Mutagenesis of PBD1 to reduce affinity for PtdIns(3,4,5)P3 prevented translocation. Using surface plasmon resonance, we found that PBD1 association with vesicular PtdIns(3,4,5)P3 was inhibited by InsP6 and diphosphoinositol polyphosphates. However, the inhibition by PPIP5K1 substrates (IC50: 5-InsP7=5 μM and InsP6=7 μM) was substantially more potent than that of the PPIP5K1 products (IC50: InsP8=32 μM and 1-InsP7=43 μM). This rank order of ligand competition with PtdIns(3,4,5)P3 was also exhibited by the PH (pleckstrin homology) domains of Akt (also known as protein kinase B), GRP1 (general receptor for phosphoinositides 1) and SIN1 (stress-activated protein kinase-interaction protein 1). We propose that, in vivo, PH domain binding of InsP6 and 5-InsP7 suppresses inappropriate signalling ('noise') from stochastic increases in PtdIns(3,4,5)P3. That restraint may be relieved by localized depletion of InsP6 and 5-InsP7 at the plasma membrane following PPIP5K1 recruitment. We tested this hypothesis in insulin-stimulated L6 myoblasts, using mTOR (mechanistic/mammalian target of rapamycin)-mediated phosphorylation of Akt on Ser473 as a readout for SIN1-mediated translocation of mTORC (mTOR complex) 2 to the plasma membrane [Zoncu, Efeyan and Sabatini (2011) Nat. Rev. Mol. Cell Biol. 12, 21-35]. Knockdown of PPIP5K1 expression was associated with a 40% reduction in Ser473 phosphorylation. A common feature of PtdIns(3,4,5)P3-based signalling cascades may be their regulation by PPIP5K1.

  3. Toxic effects of oral hexahydro-1,3,5-trinitro-1,3,5-triazine in the western fence lizard (Sceloporus occidentalis).

    PubMed

    McFarland, Craig A; Quinn, Michael J; Bazar, Matthew A; Talent, Larry G; Johnson, Mark S

    2009-05-01

    Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) has been widely used as an explosive in munition formulations, resulting in contamination of wildlife habitat on military installations. To estimate health effects for reptilian species, acute, subacute, and subchronic oral toxicity studies were conducted using the Western fence lizard (Sceloporus occidentalis). Estimated oral median lethal doses were 72 (95% confidence interval [CI], 49-106) mg/kg body weight (slope, 3.754) for males and 88 (95% CI, 65-119) mg/kg (slope, 4.525) for females. Toxicity from RDX suggested the neurological system as the critical target tissue. A 14-d subacute study followed with males dosed orally with RDX (corn oil) at 0, 10, 20, 25, 30, 45, and 60 mg/kg/d. Signs of toxicity frequently included a characteristic body posture. A significant dose-survival relationship was seen over the range of doses, with a significant decrease in survival at 20 mg/kg/d. Males in the 60-d subchronic study were dosed at 0, 1, 2.5, 5, 8, and 11 mg/kg/d, and signs of toxicity included lethargy, cachexia, and anorexia. Survival was decreased at 8 and 11 mg/kg/d. Reduced growth rate and food consumption occurred at 5 mg/kg/d. Brain tissue was assayed for RDX when seizures were observed at a residue concentration of at least 18 microg/g. No abnormalities were observed in the hematologic indices, whereas plasma proteins were reduced. Hepatic enlargement and decreased testes mass occurred at 8 and 11 mg/kg/d. Plasma testosterone concentrations, sperm counts, and motility measures were variable for all treatment levels. Based on survival, growth rate, food intake, and testes to brain weight ratios, these data suggest a lowest-observed-adverse effect level of 5 mg/kg/d and a no-observed-adverse effect level of 2.5 mg/kg/d.

  4. Matching of Bragg condition of holographic phase gratings in 1.3-1.5um region

    NASA Astrophysics Data System (ADS)

    Silvennoinen, Raimo V. J.; Hamalainen, Rauno M.

    1991-10-01

    The spectral diffraction efficiency of phase holograms depends on refractive index modulation, grating spacing, and the thickness of a holographic grating, e.g., the refractive index modulation of the dichromatic gelatin grating (DCG) can be increased so that the diffraction efficiency of 90% measured in Bragg angle without refractive index matching can be achieved in the recording wavelength. The use of the same holographic grating in longer wavelength regions in accordance with the Bragg condition demands the refractive index matching. In our applications, holographic phase gratings in hololens form (HOL) are used as a wavelength selective elements in conventional optical multi-/demultiplexing (mux/demux) applications, where various wavelengths are multiplexed to the detectors needed. On the other hand, the novel applications of the HOL element used as a monochromator in the external cavity construction of a semiconductor laser according to the refractive index matching the Bragg condition are theoretically investigated in the wavelength region from 1.3 micrometers to 1.5 micrometers .

  5. The voltage-dependent K(+) channels Kv1.3 and Kv1.5 in human cancer.

    PubMed

    Comes, Núria; Bielanska, Joanna; Vallejo-Gracia, Albert; Serrano-Albarrás, Antonio; Marruecos, Laura; Gómez, Diana; Soler, Concepció; Condom, Enric; Ramón Y Cajal, Santiago; Hernández-Losa, Javier; Ferreres, Joan C; Felipe, Antonio

    2013-10-10

    Voltage-dependent K(+) channels (Kv) are involved in a number of physiological processes, including immunomodulation, cell volume regulation, apoptosis as well as differentiation. Some Kv channels participate in the proliferation and migration of normal and tumor cells, contributing to metastasis. Altered expression of Kv1.3 and Kv1.5 channels has been found in several types of tumors and cancer cells. In general, while the expression of Kv1.3 apparently exhibits no clear pattern, Kv1.5 is induced in many of the analyzed metastatic tissues. Interestingly, evidence indicates that Kv1.5 channel shows inversed correlation with malignancy in some gliomas and non-Hodgkin's lymphomas. However, Kv1.3 and Kv1.5 are similarly remodeled in some cancers. For instance, expression of Kv1.3 and Kv1.5 correlates with a certain grade of tumorigenicity in muscle sarcomas. Differential remodeling of Kv1.3 and Kv1.5 expression in human cancers may indicate their role in tumor growth and their importance as potential tumor markers. However, despite of this increasing body of information, which considers Kv1.3 and Kv1.5 as emerging tumoral markers, further research must be performed to reach any conclusion. In this review, we summarize what it has been lately documented about Kv1.3 and Kv1.5 channels in human cancer.

  6. The voltage-dependent K+ channels Kv1.3 and Kv1.5 in human cancer

    PubMed Central

    Comes, Núria; Bielanska, Joanna; Vallejo-Gracia, Albert; Serrano-Albarrás, Antonio; Marruecos, Laura; Gómez, Diana; Soler, Concepció; Condom, Enric; Ramón y Cajal, Santiago; Hernández-Losa, Javier; Ferreres, Joan C.; Felipe, Antonio

    2013-01-01

    Voltage-dependent K+ channels (Kv) are involved in a number of physiological processes, including immunomodulation, cell volume regulation, apoptosis as well as differentiation. Some Kv channels participate in the proliferation and migration of normal and tumor cells, contributing to metastasis. Altered expression of Kv1.3 and Kv1.5 channels has been found in several types of tumors and cancer cells. In general, while the expression of Kv1.3 apparently exhibits no clear pattern, Kv1.5 is induced in many of the analyzed metastatic tissues. Interestingly, evidence indicates that Kv1.5 channel shows inversed correlation with malignancy in some gliomas and non-Hodgkin's lymphomas. However, Kv1.3 and Kv1.5 are similarly remodeled in some cancers. For instance, expression of Kv1.3 and Kv1.5 correlates with a certain grade of tumorigenicity in muscle sarcomas. Differential remodeling of Kv1.3 and Kv1.5 expression in human cancers may indicate their role in tumor growth and their importance as potential tumor markers. However, despite of this increasing body of information, which considers Kv1.3 and Kv1.5 as emerging tumoral markers, further research must be performed to reach any conclusion. In this review, we summarize what it has been lately documented about Kv1.3 and Kv1.5 channels in human cancer. PMID:24133455

  7. Synthesis and crystal structures of 7-bromo-5-(2‧-chloro)phenyl-3-hydroxy-1-methyl-1,2-dihydro-3H-1,4-benzodiazepin-2-one and 7-bromo-5-(2‧-chloro)phenyl-1-hexyl-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-2,3-dione

    NASA Astrophysics Data System (ADS)

    Kravtsov, Victor Ch.; Fonari, Marina S.; Gdaniec, Мaria; Pavlovsky, Victor I.; Andronati, Sergei A.; Semenishyna, Ekaterina A.

    2012-06-01

    Treatment of 7-bromo-5-(2'-chloro)phenyl-3-hydroxy-1,2-dihydro-3H-1,4-benzodiazepin-2-one (1) with methyl or hexyl tosylate resulted in 7-bromo-5-(2'-chloro)phenyl-3-hydroxy-1-methyl-1,2-dihydro-3H-1,4-benzodiazepin-2-one (2) and 7-bromo-5-(2'-chloro)phenyl-1-hexyl-1,2,4,5-tetrahydro-3H-1,4-benzodiazepin-2,3-dione (3). As confirmed by X-ray crystallography, the two products differ not only in the identity of the alkyl substituent in position 1 of the benzodiazepine fragment but also crystallize in different molecular forms resulting from proton migration. This alteration of the molecular structure leads to a significant change in the conformation of the central molecular fragment and influences the assembly mode in the crystal. In 3, centrosymmetric dimers formed via a pair of Nsbnd H⋯O hydrogen bonds are further linked into chains via Csbnd Br⋯Odbnd C halogen bond interaction. In turn in 2 there are two symmetry independent molecules, each giving a different set of intermolecular interactions. One of the molecules forms a dimer via Osbnd H⋯O interactions whereas the second one generates chain via Csbnd Br⋯Odbnd C halogen bond that is also assisted by a weak Osbnd H⋯Br hydrogen bond.

  8. A new calmodulin-binding motif for inositol 1,4,5-trisphosphate 3-kinase regulation.

    PubMed

    Franco-Echevarría, Elsa; Baños-Sanz, Jose I; Monterroso, Begoña; Round, Adam; Sanz-Aparicio, Julia; González, Beatriz

    2014-11-01

    IP3-3K [Ins(1,4,5)P3 3-kinase] is a key enzyme that catalyses the synthesis of Ins(1,3,4,5)P4, using Ins(1,4,5)P3 and ATP as substrates. Both inositides, substrate and product, present crucial roles in the cell. Ins(1,4,5)P3 is a key point in Ca2+ metabolism that promotes Ca2+ release from intracellular stores and together with Ins(1,3,4,5)P4 regulates Ca2+ homoeostasis. In addition, Ins(1,3,4,5)P4 is involved in immune cell development. It has been proved that Ca2+/CaM (calmodulin) regulates the activity of IP3-3K, via direct interaction between both enzymes. Although we have extensive structural knowledge of the kinase domains of the three IP3-3K isoforms, no structural information is available about the interaction between IP3-3K and Ca2+/CaM. In the present paper we describe the crystal structure of the complex between human Ca2+/CaM and the CaM-binding region of human IP3-3K isoform A (residues 158-183) and propose a model for a complex including the kinase domain. The structure obtained allowed us to identify all of the key residues involved in the interaction, which have been evaluated by site-directed mutagenesis, pull-down and fluorescence anisotropy experiments. The results allowed the identification of a new CaM-binding motif, expanding our knowledge about how CaM interacts with its partners.

  9. Theoretical study of the thermodynamic properties, phase transition wave, and phase transition velocity for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

    SciTech Connect

    Long, Yao; Chen, Jun

    2015-09-21

    We develop a phonon-electron free energy model to study the thermodynamic properties and phase transitions of δ-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine. The bulk modulus, thermal expansion coefficient, specific heat, Hugoniot curve, and phase transition curve are calculated in wide temperature and pressure ranges. The results are in agreement with the available experiments at zero pressure, and are reasonable predictions at high pressure for the lack of experiment. Two kinds of phase transition waves are investigated. We find the velocity of shock-induced phase transition wave is between 3400 m/s and 4700 m/s, and the velocity of self-sustaining phase transition wave is between 1300 m/s and 1900 m/s.

  10. Theoretical study of the thermodynamic properties, phase transition wave, and phase transition velocity for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine

    NASA Astrophysics Data System (ADS)

    Long, Yao; Chen, Jun

    2015-09-01

    We develop a phonon-electron free energy model to study the thermodynamic properties and phase transitions of δ-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine. The bulk modulus, thermal expansion coefficient, specific heat, Hugoniot curve, and phase transition curve are calculated in wide temperature and pressure ranges. The results are in agreement with the available experiments at zero pressure, and are reasonable predictions at high pressure for the lack of experiment. Two kinds of phase transition waves are investigated. We find the velocity of shock-induced phase transition wave is between 3400 m/s and 4700 m/s, and the velocity of self-sustaining phase transition wave is between 1300 m/s and 1900 m/s.

  11. Structure and dielectric dispersion in cubic-like 0.5K0.5Na0.5NbO3-0.5Na1/2Bi1/2TiO3 ceramic

    NASA Astrophysics Data System (ADS)

    Liu, Laijun; Knapp, Michael; Schmitt, Ljubomira Ana; Ehrenberg, Helmut; Fang, Liang; Fuess, Hartmut; Hoelzel, Markus; Hinterstein, Manuel

    2016-05-01

    The nature of the cubic-like state in the lead-free piezoelectric ceramics 0.5K0.5Na0.5NbO3-0.5Na1/2Bi1/2TiO3 (KNN-50BNT) has been examined in detail by synchrotron x-ray diffraction (SD), selected-area electron diffraction (SAED), neutron diffraction (ND), and temperature-dependent dielectric characterization. The SD pattern of KNN-50BNT presents a pure perovskite structure with pseudocubic symmetry. However, superlattice reflections were observed by SAED and completely indexed by tetragonal symmetry with P4bm space group in ND pattern. The relaxor behavior of KNN-50BNT is compared with Pb-based and Ba-based relaxors and discussed in the framework of the Vogel-Fulcher law and the new glass model. The KNN-50BNT ceramic exhibits the strongest dielectric dispersion among them.

  12. Toxicity of Nitroguanidine, Nitroglycerin, Hexahydro-1,3,5-Trinitro-1,3,5-Triazine (RDX), and 2,4,6-Trinitrotoluene (TNT) to Selected Freshwater Aquatic Organisms

    DTIC Science & Technology

    1993-04-01

    family in the class Osteichthyes, preferably a commercially or recreationally important warm water species, 3) third family in the phylum Chordata which...may be a fish or other aquatic Chordata , 4) planktonic crustacean, 5) benthic crustacean, 6) insect, 7) family in a phylum other than Arthropoda or... Chordata , and 8) family in any order of insect or any phylum not already represented. 2.1.2 Criterion Continuous Concentration The Criterion Continuous

  13. 1-[2-(4-Chloro­phen­yl)-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethanone

    PubMed Central

    Fun, Hoong-Kun; Arshad, Suhana; Shyma, P. C.; Kalluraya, Balakrishna; Arulmoli, T.

    2012-01-01

    In the title compound, C16H14ClN3O2, the 2,3-dihydro-1,3,4-oxadiazole ring [maximum deviation = 0.030 (1) Å] and the pyridine ring [maximum deviation = 0.012 (1) Å] are inclined slightly to one another, making a dihedral angle of 11.91 (5)°. The chloro-substituted phenyl ring is almost perpendicular to the 2,3-dihydro-1,3,4-oxadiazole and pyridine rings at dihedral angles of 86.86 (5) and 75.26 (5)°, respectively. In the crystal, π–π [centroid–centroid distance = 3.7311 (6) Å] and C—H⋯π inter­actions are observed. PMID:22719656

  14. Synthesis, crystal structures and theoretical calculations of new 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3,5-diphenyl-4,5-dihydro-(1H)-pyrazoles

    NASA Astrophysics Data System (ADS)

    Gökşen, Umut Salgın; Alpaslan, Yelda Bingöl; Kelekçi, Nesrin Gökhan; Işık, Şamil; Ekizoğlu, Melike

    2013-05-01

    1-[2-(5-Chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3-methoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5a), 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-phenyl-5-(3,4-dimethoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5b) and 1-[2-(5-chloro-2-benzoxazolinone-3-yl)acetyl]-3-(4-methylphenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-(1H)-pyrazole (5c) were synthesized. The crystal and molecular structures of the compounds 5a, 5b and 5c were determined by elemental analyses, IR, 1H NMR, ESI-MS and single-crystal X-ray diffraction. DFT method with 6-31G(d,p) basis set was used to calculate the optimized geometrical parameters, vibrational frequencies and chemical shift values. The calculated vibrational frequencies and chemical shift values were compared with experimental IR and 1H NMR values. The results represented that there was a good agreement between experimental and calculated values of the compounds 5a-5c. In addition, DFT calculations of the compounds, molecular electrostatic potentials (MEPs) and frontier molecular orbitals were performed at B3LYP/6-31G(d,p) level of theory. Furthermore, compounds were tested against three Gram-positive bacteria: Staphylococcus aureus ATCC 29213 (American Type Culture Collection), methicillin resistant S. aureus (MRSA) ATCC 43300 and Enterococcus faecalis ATCC 29212; two Gram negative bacteria: Escherichia coli ATCC 25922 and Pseudomonas aeruginosa ATCC 27853; and three fungi: Candida albicans ATCC 90028, Candida krusei ATCC 6258 and Candida parapsilosis ATCC 90018. In general, all of the compounds were found to be slightly active against tested microorganisms.

  15. N-heterocyclic carbene-catalyzed 1,3-dipolar cycloaddition reactions: a facile synthesis of 3,5-di- and 3,4,5-trisubstituted isoxazoles.

    PubMed

    Kankala, Shravankumar; Vadde, Ravinder; Vasam, Chandra Sekhar

    2011-10-26

    A first example of organo-N-heterocyclic carbene (NHC) catalyzed click-type fast 1,3-dipolar cycloaddition of nitrile oxides with alkynes was developed for the regioselective synthesis of 3,5-di- and 3,4,5-trisubstituted isoxazoles. Triethylamine (Et(3)N) was employed as an effective base to generate both nitrile oxide and the organo-NHC catalyst in situ. This catalytic approach was used to attach a variety of substituents, including other biologically active fragments, onto the isoxazole ring to selectively design multinucleus structures. Further, we have also optimized the conditions for Cu(I)-free Sonogashira cross-coupling to obtain internal alkynes in high yields, which were subsequently used in cycloaddition. A catalytic cycle is proposed and the remarkable regiocontrol in the formation of isoxazoles was ascribed to a beneficial zwitterion intermediate developed by the interaction of the strongly nucleophilic organo-NHC catalyst with alkyne followed by nitrile oxide.

  16. Interactions of antagonists with subtypes of inositol 1,4,5-trisphosphate (IP3) receptor

    PubMed Central

    Saleem, Huma; Tovey, Stephen C; Molinski, Tedeusz F; Taylor, Colin W

    2014-01-01

    BACKGROUND AND PURPOSE Inositol 1,4,5-trisphosphate receptors (IP3Rs) are intracellular Ca2+ channels. Interactions of the commonly used antagonists of IP3Rs with IP3R subtypes are poorly understood. EXPERIMENTAL APPROACH IP3-evoked Ca2+ release from permeabilized DT40 cells stably expressing single subtypes of mammalian IP3R was measured using a luminal Ca2+ indicator. The effects of commonly used antagonists on IP3-evoked Ca2+ release and 3H-IP3 binding were characterized. KEY RESULTS Functional analyses showed that heparin was a competitive antagonist of all IP3R subtypes with different affinities for each (IP3R3 > IP3R1 ≥ IP3R2). This sequence did not match the affinities for heparin binding to the isolated N-terminal from each IP3R subtype. 2-aminoethoxydiphenyl borate (2-APB) and high concentrations of caffeine selectively inhibited IP3R1 without affecting IP3 binding. Neither Xestospongin C nor Xestospongin D effectively inhibited IP3-evoked Ca2+ release via any IP3R subtype. CONCLUSIONS AND IMPLICATIONS Heparin competes with IP3, but its access to the IP3-binding core is substantially hindered by additional IP3R residues. These interactions may contribute to its modest selectivity for IP3R3. Practicable concentrations of caffeine and 2-APB inhibit only IP3R1. Xestospongins do not appear to be effective antagonists of IP3Rs. PMID:24628114

  17. Rearrangement of polybromoalkyl radical with 1,5- and 1,6-migration of hydrogen in the reduction of 1,1,1,3-tetrabromoheptane

    SciTech Connect

    Vasil'eva, T.T.; Germanova, L.F.; Nelyubin, B.V.; Freidlina, R.Kh.

    1986-08-20

    The work reported here was directed at a study of the reduction of 1,1,1,3-tetrabromoheptane (I) (TBH) under the action of a system including Fe(CO)/sub 5/ plus Et/sub 3/SiH or i-PrOH as hydrogen donors, together with an examination of the possibility that there may be rearrangement of the intermediate radicals. In the case of Et/sub 3/SiH + Fe(CO)/sub 5/ at 100/sup 0/C, 1,1,3-tetrabromoheptane (II) was formed in quantitative yield from tetrabromoheptane. In the absence of Fe(CO)/sub 5/, or when this was replaced by benzoyl peroxide (BPO), there was little or no reaction. Further reduction of an actual sample of (II) under identical conditions was not observed. In the case of i-PrOH at a ratio i-PrOH:(I) = 3:1 in the presence of Fe(CO)/sub 5/ at 100/sub 0/C there was little or no reaction. Heating to 130/sup 0/C led to the formation of the reduction product (II) in 22-46% yield and, in addition, a mixture of approximately equal quantities of 1,1,3,5-tetrabromoheptane (III) and the 1,13,6-isomer (IV) with an overall yield of up to 30%. With i-PrOH:(I) = 8:1, (II) was formed in 64% yield and the isomeric products (III) and (IV) in 15% yield.

  18. On the role of brain 5-HT7 receptor in the mechanism of hypothermia: comparison with hypothermia mediated via 5-HT1A and 5-HT3 receptor.

    PubMed

    Naumenko, Vladimir S; Kondaurova, Elena M; Popova, Nina K

    2011-12-01

    Intracerebroventricular administration of selective agonist of serotonin 5-HT(7) receptor LP44 (4-[2-(methylthio)phenyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1-pyperasinehexanamide hydrochloride; 10.3, 20.5 or 41.0 nmol) produced considerable hypothermic response in CBA/Lac mice. LP44-induced (20.5 nmol) hypothermia was significantly attenuated by the selective 5-HT(7) receptor antagonist SB 269970 (16.1 fmol, i.c.v.) pretreatment. At the same time, intraperitoneal administration of LP44 in a wide range of doses 1.0, 2.0 or 10.0 mg/kg (2.0, 4.0, 20.0 μmol/kg) did not cause considerable hypothermic response. These findings indicate the implication of central, rather than peripheral 5-HT(7) receptors in the regulation of hypothermia. The comparison of LP44-induced (20.5 nmol) hypothermic reaction in eight inbred mouse strains (DBA/2J, CBA/Lac, C57BL/6, BALB/c, ICR, AKR/J, C3H and Asn) was performed and a significant effect of genotype was found. In the same eight mouse strains, functional activity of 5-HT(1A) and 5-HT(3) receptors was studied. The comparison of hypothermic responses produced by 5-HT(7) receptor agonist LP44 (20.5 nmol, i.c.v.) and 5-HT(1A) receptor agonist 8-OH-DPAT 1.0 mg/kg, i.p. (3.0 μmol/kg), 5-HT(3) receptor agonist m-CPBG (40.0 nmol, i.c.v.) did not reveal considerable interstrain correlations between 5-HT(7) and 5-HT(1A) or 5-HT(3) receptor-induced hypothermia. The selective 5-HT(7) receptor antagonist SB 269970 (16.1 fmol, i.c.v.) failed to attenuate the hypothermic effect of 8-OH-DPAT 1.0 mg/kg, i.p. (3.0 μmol/kg) and m-CPBG (40.0 nmol, i.c.v.) indicating that the brain 5-HT(7) receptor is not involved in the hypothermic effects of 8-OH-DPAT or m-CPBG. The obtained results suggest that the central 5-HT(7) receptor plays an essential role in the mediation of thermoregulation independent of 5-HT(1A) and 5-HT(3) receptors.

  19. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt...-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt (PMN P-00-0803) is...-naphthalenedisulfonic acid, 5- ethyl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, sodium salt (1:3) (PMN......

  20. Growth changes of eighteen herbaceous angiosperms induced by Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in soil.

    PubMed

    Hagan, Frank L; Koeser, Andrew K; Dawson, Jeffrey O

    2016-01-01

    Study objectives were to describe and quantify growth responses (tolerance as shoot and root biomass accumulation) to soil-applied Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) treatments of eighteen terrestrial, herbaceous, angiospermous species and also; to determine how much of RDX, RDX transformation products, total N and RDX-derived N accumulated in the foliage. RDX altered growth of eighteen plant species or cultivars at levels of 100, 500, and 1,000 mg kg(-1)dry soil in a 75-d greenhouse study. Sixteen species or cultivars exhibited growth inhibition while two were stimulated in growth by RDX. A maximum amount of foliar RDX in a subset of three plant species was 36.0 mg per plant in Coronilla varia. Foliar concentrations of transformation products of RDX were low relative to RDX in the subset of three species. The proportion of RDX-N with respect to total N was constant, suggesting that foliar RDX transformation did not explain differences in tolerance. There was a δ (15)N shift towards that of synthetic RDX in foliage of the three species at a level of 1,000 mg kg(-1) RDX, proportional in magnitude to uptake of N from RDX and tolerance ranking.Reddened leaf margins for treated Sida spinosa indicate the potential of this species as a biosensor for RDX.

  1. Enhanced oxygen reducibility of 0.5Li2MnO3·0.5LiNi1/3Co1/3Mn1/3O2 cathode material with mild acid treatment

    NASA Astrophysics Data System (ADS)

    Xu, Guofeng; Li, Jianling; Xue, Qingrui; Ren, Xianping; Yan, Gang; Wang, Xindong; Kang, Feiyu

    2014-02-01

    Solid solution cathode material 0.5Li2MnO3·0.5LiNi1/3Co1/3Mn1/3O2 has been synthesized by a co-precipitation method and a mild acid was adopted to give rise to the H+/Li+ exchange reaction. The inductively coupled plasma-atomic emission spectrometry (ICP-AES) and atomic absorption spectroscopy (AAS) data show that the H+/Li+ exchange reaction actually occurs and the chemical composition is H0.06Li1.15Ni0.13Co0.14Mn0.55O2.03 after the material was treated. The X-ray powder diffraction patterns indicates that the structure doesn't change through the H+/Li+ exchange reaction and remains the hexagonal α-NaFeO2 layered structure with space group of R-3m. The field-emission scanning electron microscope (SEM) and transmission electron microscope (TEM) images show that there are traces of erosion on the surface of the H+/Li+ exchanged sample. The initial charge-discharge curve measured at 0.05C (12.5 mA g-1) demonstrates that the H+/Li+ exchanged electrode delivers a capacity of up to 314.0 mAh g-1 and coulombic increased initial efficiency. Cycle voltammetry (CV) measurement confirms this is attributed to the improvement of the reduction catalytic activity of oxygen released during the initial charging. The processed electrode also displays improved rate performance.

  2. Thermal dissociation and relaxation in vinyl fluoride, 1,1-difluoroethane and 1,3,5-triazine

    NASA Astrophysics Data System (ADS)

    Xu, Hui

    This study reports measurements of the thermal dissociation of 1,1-difluoroethane in the shock tube. The experiments employ laser schlieren measurements of rate for the dominant HF elimination using 10% 1,1-difluoroethane in Kr over 1500--2000 K and 43 < P < 424 torr. The product vinyl then dissociates affecting the late density gradient. We include a laser schlieren study (1717--2332 K, 75 < P < 482 torr in 10% and 4% vinyl fluoride in Kr) of this dissociation. This latter work also includes a set of experiments using shock-tube time-of-flight mass-spectrometry (4% vinyl fluoride in neon, 1500--1980 K, 500 < P < 1300 torr), which confirm the theoretical expectation that the only reaction in vinyl fluoride is HF elimination. The relaxation experiments (1--20% C2H3F in Kr, 415--1975 K, 5 < P < 50 torr, and 2% and 5% C2H4F2 in Kr, 700--1350 K, 6 < P < 22 torr) exhibit very rapid relaxation, and incubation delays should be negligible in dissociation. A RRKM model of dissociation in 1,1-difluoroethane based on a G3B3 calculation of barrier and other properties fits the experiments but requires a very large down of 1600cm-1 . Dissociation of vinyl fluoride has two parallel HF eliminations both three-center and four-center with nearly equal barriers. An RRKM fit to the observed falloff again requires an unusually large down and the experiments actually support a slightly reduced barrier. Both 1,3,5-triazine and pyrazine relax extremely rapidly with energy transfer in a few collisions, any incubation delay can be confidently discounted in dissociation. 1,3,5-triazine dissociation experiments show fall-off with a clear pressure dependence. The three body product dissociation mechanism models this dissociation perfectly. Experimental data agree well with an RRKM calculation using a down of 1200cm-1 and a barrier E0 = 84.66 kcal/mol. Dyakov et al. suggested lower barrier of E0 = 81 kcal/mole. The new RRKM calculation using this barrier seems a better

  3. Gap reversal at filling factors 3+1/3 and 3+1/5: towards novel topological order in the fractional quantum Hall regime.

    PubMed

    Kleinbaum, Ethan; Kumar, Ashwani; Pfeiffer, L N; West, K W; Csáthy, G A

    2015-02-20

    In the region of the second Landau level several theories predict fractional quantum Hall states with novel topological order. We report the opening of an energy gap at the filling factor ν=3+1/3, firmly establishing the ground state as a fractional quantum Hall state. This and other odd-denominator states unexpectedly break particle-hole symmetry. Specifically, we find that the relative magnitudes of the energy gaps of the ν=3+1/3 and 3+1/5 states from the upper spin branch are reversed when compared to the ν=2+1/3 and 2+1/5 counterpart states in the lower spin branch. Our findings raise the possibility that at least one of the former states is of an unusual topological order.

  4. A Microring Resonator Sensor for Sensitive Detection of 1,3,5-Trinitrotoluene (TNT)

    PubMed Central

    Orghici, Rozalia; Lützow, Peter; Burgmeier, Jörg; Koch, Jan; Heidrich, Helmut; Schade, Wolfgang; Welschoff, Nina; Waldvogel, Siegfried

    2010-01-01

    A microring resonator sensor device for sensitive detection of the explosive 1,3,5-trinitrotoluene (TNT) is presented. It is based on the combination of a silicon microring resonator and tailored receptor molecules. PMID:22163576

  5. (E)-4-(1,3-Benzodioxol-5-yl)but-3-en-2-one

    PubMed Central

    Sarveswari, S.; Vijayakumar, V.; Mathew, Priya Susan; Mendoza-Meroño, Rafael; García-Granda, Santiago

    2011-01-01

    In the title compound, C11H10O3, the benzodioxole ring adopts a flattened [puckering parameters: q 2 = 0.107 (2) Å, ϕ2 = 160 (1)°] envelope conformation with the methylene C atom as the flap. The crystal packing features chains, parallel to the c axis, composed of dimers connected by weak C—H–O hydrogen bonds and extending in layers in the bc plane. PMID:21522344

  6. Enhanced extraction of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in the presence of sodium dodecyl sulphate and its application to environmental samples.

    PubMed

    Guarav; Malik, Ashok Kumar; Rai, Pramod Kumar

    2008-08-01

    A method for enhanced extraction of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) from environmental samples is developed with the assistance of sodium dodecyl sulphate (SDS) surfactant. In this study, the concentration of SDS surfactant and other analytical parameters are optimized on a high-performance liquid chromatography-UV system. An isocratic flow of 1.0 mL/min with mobile phase acetonitrile-water; 70:30 (v/v) at 230 nm wavelength on a reverse-phase amide column is used for baseline separation of explosives and making calibration curves. The amount of recovered explosives from spiked soil and water samples are calculated. The limits of detection obtained for HMX and RDX standards are 1.5 and 3.8 ppb (S/N=3), respectively, which are much better than obtained by the Environmental Protection Agency method 8330. The recoveries are found to be enhanced by 1.7 and 1.6-fold with SDS solution as compared to water for HMX and RDX, respectively, from soil samples.

  7. Structure and mechanical properties of thin films deposited from 1,3,5-trimethyl-1,3,5-trivinylcyclotrisiloxane and water

    NASA Astrophysics Data System (ADS)

    Burkey, Daniel D.; Gleason, Karen K.

    2003-05-01

    Pulsed-plasma chemical vapor deposition of 1,3,5-trimethyl-1,3,5-trivinylcyclotrisiloxane (V3D3) and water produced thin films with significant Si-OH content. Subsequent annealing of the films resulted in condensation of proximal Si-OH groups, further generating a Si-O-Si network and strengthening the film. Fourier-transform infrared spectroscopy analysis showed increasing OH content with increasing plasma duty cycle, and nanoindentation results confirmed increasing hardness with duty cycle, with the 10-40 duty cycle annealed sample having a hardness value of 0.527 GPa. These results were explained within the context of the continuous random network theory and percolation of rigidity arguments. Thermal stability was excellent, with a best-case thickness retention of 99.25% after a 2 h anneal at 400 °C under N2. Dielectric constants for the annealed films ranged between 2.55 and 2.9. The moderate power involved (200 W peak) is amenable to inclusion of a porogen species, opening the possibility of using this methodology to generate a porous thin film with adequate mechanical properties via chemical vapor deposition.

  8. Syntheses and Promising Properties of Dense Energetic 5,5'-Dinitramino-3,3'-azo-1,2,4-oxadiazole and Its Salts.

    PubMed

    Tang, Yongxing; Gao, Haixiang; Mitchell, Lauren A; Parrish, Damon A; Shreeve, Jean'ne M

    2016-02-24

    A planar energetic molecule with high density, 5,5'-dinitramino-3,3'-azo-1,2,4-oxadiazole (4), was obtained by the nitration of 5,5'-diamino-3,3'-azo-1,2,4-oxadiazole using 100 % nitric acid. In addition, selected nitrogen-rich salts were prepared. Of them, the neutral compound 4 and its hydroxylammonium salt, 6, were further confirmed by single-crystal X-ray diffraction. Physicochemical and energetic properties including density, thermal stability, and sensitivity were investigated. The energetic performance from the calculated heats of formation and experimental densities indicates that many of them have potential applications as energetic materials.

  9. New Pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones Fluoroderivatives as Human A1 Adenosine Receptor Ligands.

    PubMed

    Graziano, Alessia; Giovannoni, Maria Paola; Cilibrizzi, Agostino; Crocetti, Letizia; Piaz, Vittorio Dal; Vergelli, Claudia; Trincavelli, Maria Letizia; Martini, Claudia; Giacomelli, Chiara

    2012-09-01

    In this paper we report the synthesis and biological evaluation of a new series of pyrazolo[1',5':1,6]pyrimido[4,5-d]pyridazin-4(3H)-ones as human A1 adenosine receptor ligands. The tricyclic scaffold was modified at position 6 and 9 by introducing small alkyl chains and substituted phenyls. The most interesting compounds showed Ki for A1 in the submicromolar range (0.105-0.244 µM) and the most interesting term (compound 4c) combined an appreciable affinity for A1 (Ki = 0.132 µM) with a good selectivity toward A2A (43% inhibition at 10 µM) and A3 (46% inhibition at 10 µM).

  10. Functional expression of 5-HT{sub 2A} receptor in osteoblastic MC3T3-E1 cells

    SciTech Connect

    Hirai, Takao; Kaneshige, Kota; Kurosaki, Teruko; Nishio, Hiroaki

    2010-05-28

    In the previous study, we reported the gene expression for proteins related to the function of 5-hydroxytryptamine (5-HT, serotonin) and elucidated the expression patterns of 5-HT{sub 2} receptor subtypes in mouse osteoblasts. In the present study, we evaluated the possible involvement of 5-HT receptor subtypes and its inactivation system in MC3T3-E1 cells, an osteoblast cell line. DOI, a 5-HT{sub 2A} and 5-HT{sub 2C} receptor selective agonist, as well as 5-HT concentration-dependently increased proliferative activities of MC3T3-E1 cells in their premature period. This effect of 5-HT on cell proliferation were inhibited by ketanserin, a 5-HT{sub 2A} receptor specific antagonist. Moreover, both DOI-induced cell proliferation and phosphorylation of ERK1 and 2 proteins were inhibited by PD98059 and U0126, selective inhibitors of MEK in a concentration-dependent manner. Furthermore, treatment with fluoxetine, a 5-HT specific re-uptake inhibitor which inactivate the function of extracellular 5-HT, significantly increased the proliferative activities of MC3T3-E1 cells in a concentration-dependent manner. Our data indicate that 5-HT fill the role for proliferation of osteoblast cells in their premature period. Notably, 5-HT{sub 2A} receptor may be functionally expressed to regulate mechanisms underlying osteoblast cell proliferation, at least in part, through activation of ERK/MAPK pathways in MC3T3-E1 cells.

  11. 2-Sulfanylidene-1,3-dithiolo[4,5-b]naphtho­[2,3-e][1,4]dithiine-5,10-dione

    PubMed Central

    Méndez-Rojas, Miguel Angel; Bernès, Sylvain; Pérez-Benítez, Aarón; Romero Zarazúa, María Fernanda; Castellanos-Uribe, Adrián

    2011-01-01

    The title mol­ecule, C13H4O2S5, is folded by 47.83 (6)° along the S⋯S vector of the [1,4]dithiine six-membered ring, with the naphtho­quinone and [1,3]dithiole-2-thione moieties being nearly planar [largest deviations from least-squares planes = 0.028 (2) and 0.016 (1) Å, respectively]. This boat conformation is close to that observed in the analogous compound [Mendez-Rojas et al. (2001). J. Chem. Crystallogr. 31, 17–28] including a 2-oxo group [folding angle: 42.3 (1)° at 213 (2) K]. Both compounds are indeed isomorphous, and the small difference in the folding angle probably results from the involvement of the thioxo group of the title compound in inter­molecular S⋯S contacts [3.5761 (13) Å]. In the crystal structure, mol­ecules are stacked in the [100] direction, with dithiole rings making π–π inter­actions. In a stack, alternating short and long separations are observed between the centroids of dithiole rings, 3.5254 (17) and 4.7010 (18) Å. PMID:22219881

  12. Lewis type 1 antigen synthase (beta3Gal-T5) is transcriptionally regulated by homeoproteins.

    PubMed

    Isshiki, Soichiro; Kudo, Takashi; Nishihara, Shoko; Ikehara, Yuzuru; Togayachi, Akira; Furuya, Akiko; Shitara, Kenya; Kubota, Tetsuro; Watanabe, Masahiko; Kitajima, Masaki; Narimatsu, Hisashi

    2003-09-19

    The type 1 carbohydrate chain, Galbeta1-3GlcNAc, is synthesized by UDP-galactose:beta-N-acetylglucosamine beta1,3-galactosyltransferase (beta3Gal-T). Among six beta3Gal-Ts cloned to date, beta3Gal-T5 is an essential enzyme for the synthesis of type 1 chain in epithelium of digestive tracts or pancreatic tissue. It forms the type 1 structure on glycoproteins produced from such tissues. In the present study, we found that the transcriptional regulation of the beta3Gal-T5 gene is controlled by homeoproteins, i.e. members of caudal-related homeobox protein (Cdx) and hepatocyte nuclear factor (HNF) families. We found an important region (-151 to -121 from the transcription initiation site), named the beta3Gal-T5 control element (GCE), for the promoter activity. GCE contained the consensus sequences for members of the Cdx and HNF families. Mutations introduced into this sequence abolished the transcriptional activity. Four factors, Cdx1, Cdx2, HNF1alpha, and HNF1beta, could bind to GCE and transcriptionally activate the beta3Gal-T5 gene. Transcriptional regulation of the beta3Gal-T5 gene was consistent with that of members of the Cdx and HNF1 families in two in vivo systems. 1) During in vitro differentiation of Caco-2 cells, transcriptional up-regulation of beta3Gal-T5 was observed in correlation with the increase in transcripts for Cdx2 and HNF1alpha. 2) Both transcript and protein levels of beta3Gal-T5 were determined to be significantly reduced in colon cancer. This down-regulation was correlated with the decrease of Cdx1 and HNF1beta expression in cancer tissue. This is the first finding that a glycosyltransferase gene is transcriptionally regulated under the control of homeoproteins in a tissue-specific manner. beta3Gal-T5, controlled by the intestinal homeoproteins, may play an important role in the specific function of intestinal cells by modifying the carbohydrate structure of glycoproteins.

  13. (3,5-Dimethyl­pyrazol-1-yl)[5-(3,5-dimethyl­pyrazol-1-ylcarbon­yl)-2-thien­yl]methanone

    PubMed Central

    Guzei, Ilia A.; Spencer, Lara C.; Tshivashe, Mmboneni G.; Darkwa, James

    2009-01-01

    The title compound, C16H16N4O2S, crystallizes with two symmetry-independent half-mol­ecules in the asymmetric unit. All non-H atoms in each molecule lie in a crystallographic mirror plane. The mol­ecules form sheets in the ac plane, which then form stacks along the b axis. The sheets are connected via π–π stacking inter­actions [centroid–centroid distance between pyrazolato rings = 3.6949 (8) Å]. PMID:21578338

  14. Evaluation of Biostimulation and Bioaugmentation To Stimulate Hexahydro-1,3,5-trinitro-1,3,5,-triazine Degradation in an Aerobic Groundwater Aquifer.

    PubMed

    Michalsen, Mandy M; King, Aaron S; Rule, Rebecca A; Fuller, Mark E; Hatzinger, Paul B; Condee, Charles W; Crocker, Fiona H; Indest, Karl J; Jung, Carina M; Istok, Jack D

    2016-07-19

    Hexahydro-1,3,5-trinitro-1,3,5,-triazine (RDX) is a toxic and mobile groundwater contaminant common to military sites. This study compared in situ RDX degradation rates following bioaugmentation with Gordonia sp. strain KTR9 (henceforth KTR9) to rates under biostimulation conditions in an RDX-contaminated aquifer in Umatilla, OR. Bioaugmentation was achieved by injecting site groundwater (6000 L) amended with KTR9 cells (10(8) cells mL(-1)) and low carbon substrate concentrations (<1 mM fructose) into site wells. Biostimulation (no added cells) was performed by injecting groundwater amended with low (<1 mM fructose) or high (>15 mM fructose) carbon substrate concentrations in an effort to stimulate aerobic or anaerobic microbial activity, respectively. Single-well push-pull tests were conducted to measure RDX degradation rates for each treatment. Average rate coefficients were 1.2 day(-1) for bioaugmentation and 0.7 day(-1) for high carbon biostimulation; rate coefficients for low carbon biostimulation were not significantly different from zero (p values ≥0.060). Our results suggest that bioaugmentation with KTR9 is a feasible strategy for in situ biodegradation of RDX and, at this site, is capable of achieving RDX concentration reductions comparable to those obtained by high carbon biostimulation while requiring ~97% less fructose. Bioaugmentation has potential to minimize substrate quantities and associated costs, as well as secondary groundwater quality impacts associated with anaerobic biostimulation processes (e.g., hydrogen sulfide, methane production) during full-scale RDX remediation.

  15. Correlation between micro-structural properties and ionic conductivity of Li1.5Al0.5Ge1.5(PO4)3 ceramics

    NASA Astrophysics Data System (ADS)

    Mariappan, Chinnasamy R.; Yada, Chihiro; Rosciano, Fabio; Roling, Bernhard

    2011-08-01

    We report on the structure and lithium ion transport properties of Li1.5Al0.5Ge1.5(PO4)3 (LAGP). This material is commercially available and is prepared as amorphous powders via a flame spray technique called Flash Creation Method (FCM). We crystallize and sinter the amorphous powders at different temperatures in order to alter grain size and grain boundary properties. The structure is then characterized by means of powder X-ray diffraction, atomic force microscopy, scanning electron microscopy and transmission electron microscopy with energy dispersive X-ray spectroscopy. AC impedance spectroscopy is used to study lithium ion transport. A maximum total conductivity of 2 × 10-4 S cm-1 at room temperature is found for a sample sintered at 750 °C for 2 h. In order to distinguish between grain and grain boundary contributions to the impedance spectra, equivalent circuit fits are carried out. The results are analysed in the framework of the classical brick layer model and of a finite-element approach taking into account non-ideal grain contacts. Our experimental results for the grain and grain boundary resistances are in good agreement with the predications of the finite-element approach.

  16. 3-nitro-1,2,4-triazol-5-one, a less sensitive explosive

    DOEpatents

    Lee, Kien-Yin; Coburn, Michael D.

    1988-01-01

    A less sensitive explosive, 3-nitro-1,2,4-triazol-5-one. The compound 3-nitro-1,2,4-triazol-5-one (NTO) has a crystal density of 1.93 g/cm.sup.3 and calculated detonation velocity and pressure equivalent to those of RDX. It can be prepared in high yield from inexpensive starting materials in a safe synthesis. Results from initial small-scale sensitivity tests indicate that NTO is less sensitive than RDX and HMX in all respects. A 4.13 cm diameter, unconfined plate-dent test at 92% of crystal density gave the detonation pressure predicted for NTO by the BKW calculation.

  17. On the kinetics and energetics of one-electron oxidation of 1,3,5-triazines.

    PubMed

    Azenha, M E D G; Burrows, H D; Canle, M; Coimbra, R; Fernández, M I; García, M V; Rodrigues, A E; Santaballa, J A; Steenken, S

    2003-01-07

    One-electron oxidation of 1,3,5-triazines is observed with both excited uranyl ion (*UO2(2+)) and sulfate radical anion (SO4.-) in aqueous solution, but not with Tl2+, indicating that the standard reduction potentials E degree of 1,3,5-triazine radical cations are = 2.3 +/- 0.1 V vs. NHE, consistent with theoretical calculations; this suggests that if triazines inhibit electron transfer during photosynthesis, they would need to act on the reductive part of the electron transport chain.

  18. Conformational Changes in Inositol 1,3,4,5,6-Pentakisphosphate 2-Kinase upon Substrate Binding

    PubMed Central

    Baños-Sanz, José Ignacio; Sanz-Aparicio, Julia; Whitfield, Hayley; Hamilton, Chris; Brearley, Charles A.; González, Beatriz

    2012-01-01

    Inositol 1,3,4,5,6-pentakisphosphate 2-kinase (IP5 2-K) catalyzes the synthesis of inositol 1,2,3,4,5,6-hexakisphosphate from ATP and IP5. Inositol 1,2,3,4,5,6-hexakisphosphate is implicated in crucial processes such as mRNA export, DNA editing, and phosphorus storage in plants. We previously solved the first structure of an IP5 2-K, which shed light on aspects of substrate recognition. However, failure of IP5 2-K to crystallize in the absence of inositide prompted us to study putative conformational changes upon substrate binding. We have made mutations to residues on a region of the protein that produces a clasp over the active site. A W129A mutant allowed us to capture IP5 2-K in its different conformations by crystallography. Thus, the IP5 2-K apo-form structure displays an open conformation, whereas the nucleotide-bound form shows a half-closed conformation, in contrast to the inositide-bound form obtained previously in a closed conformation. Both nucleotide and inositide binding produce large conformational changes that can be understood as two rigid domain movements, although local changes were also observed. Changes in intrinsic fluorescence upon nucleotide and inositide binding are in agreement with the crystallographic findings. Our work suggests that the clasp might be involved in enzyme kinetics, with the N-terminal lobe being essential for inositide binding and subsequent conformational changes. We also show how IP5 2-K discriminates between inositol 1,3,4,5-tetrakisphosphate and 3,4,5,6-tetrakisphosphate enantiomers and that substrate preference can be manipulated by Arg130 mutation. Altogether, these results provide a framework for rational design of specific inhibitors with potential applications as biological tools for in vivo studies, which could assist in the identification of novel roles for IP5 2-K in mammals. PMID:22745128

  19. Molecular dynamics simulations of hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) using a combined Sorescu-Rice-Thompson AMBER force field.

    PubMed

    Agrawal, Paras M; Rice, Betsy M; Zheng, Lianqing; Thompson, Donald L

    2006-12-28

    We present the results of molecular dynamics simulations of crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine (RDX) using the SRT-AMBER force field (P. M. Agrawal et al., J. Phys. Chem. B 2006, 110, 5721), which combines the rigid-molecule force field developed by Sorescu-Rice-Thompson (D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B 1997, 101, 798) with the intramolecular interactions obtained from the Generalized AMBER Force Field (Wang et al., J. Comput. Chem. 2004, 25, 1157). The calculated crystal density at room conditions is about 10% lower than the measured value, while the lattice parameters and thermodynamic melting point are within about 5% at ambient pressure. The chair and inverted chair conformation, bond lengths, and bond angles of the RDX molecule are accurately predicted; however, there are some inaccuracies in the calculated orientations of the NO2 groups. The SRT-AMBER force field predicts overall reasonable results, but modifications, probably in the torsional parameters, are needed for a more accurate force field.

  20. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  1. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  2. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  3. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  4. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl...-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl-4..., reaction products with N-butyl-2,2,6,6-tetramethyl-4-piperidinamine (PMN P-89-632) is subject to...

  5. Accumulation of hexahydro- 1,3,5-trinitro- 1,3,5-triazine in channel catfish (Ictalurus punctatus) and aquatic oligochaetes (Lumbriculus variegatus).

    PubMed

    Belden, Jason B; Lotufo, Guilherme R; Lydy, Michael J

    2005-08-01

    The extensively used military explosive hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) has been widely released to the environment during production, usage, and disposal operations. Toxic effects of RDX have been reported in terrestrial and aquatic receptors, but investigations regarding the bioaccumulation potential of RDX in aquatic systems are scarce. The objective of the present study was to describe the toxicokinetics of RDX during aqueous exposure for the channel catfish (Ictalurus punctatus) and aquatic oligochaetes (Lumbriculus variegatus) and to compare the amount of RDX accumulation in juvenile catfish following aqueous exposure only, dietary exposure only, and a combination of dietary and aqueous exposure. The toxicokinetics measurements included bioconcentration factors (BCFs), uptake rates, elimination rates, and biological half-lives. First-order, single-compartment models described the toxicokinetics for both species. Uptake of RDX into oligochaetes was relatively rapid (uptake clearance constant [k(u)] of 5.17 ml/g/h) compared to that in catfish (k(u) = 1.28 ml/g/h). However, elimination also was more rapid in oligochaetes, with biological half-lives of 0.28 and 1.09 h for oligochaetes and catfish, respectively. Thus, both species had very similar estimated BCFs of 2.1 ml/g for oligochaetes and 2.0 ml/g for catfish. Accumulation of RDX in fish that were fed oligochaetes exposed to an exceedingly high water concentration of RDX was minimal. The present investigation indicates that RDX uptake via the aqueous route is the expected dominant uptake pathway, with dietary uptake contributing minimally to the overall body burden in fish inhabiting RDX-contaminated sites. Because of the exceedingly low bioaccumulative potential and low reported toxicity of RDX, the presence of this explosive in aquatic systems is unlikely to pose unacceptable risks to invertebrates and fish.

  6. Characterization of rat brain opioid receptors by (Tyr-3,5-/sup 3/H)1, D-Ala2, Leu5-enkephalin binding

    SciTech Connect

    Benyhe, S.; Toth, G.; Kevei, J.; Szuecs, M.B.; Borsodi, A.; Di Gleria, K.; Szecsi, J.; Sueli-Vargha, H.M.; Medzihradszky, K.

    1985-05-01

    (Tyr-3,5-/sup 3/H)1, D-Ala2, Leu5-enkephalin ((/sup 3/H)DALA) was used for labeling the opioid receptors of rat brain plasma membranes. The labeled ligand was prepared from (Tyr-3,5-diiodo)1, D-Ala2, Leu5-enkephalin by catalytic reductive dehalogenation in the presence of Pd catalyst. The resulting (Tyr-3,5-/sup 3/H)1, D-Ala2, Leu5-enkephalin had a specific activity of 37.3 Ci/mmol. In the binding experiments steady-state level was reached at 24 degrees C within 45 min. The pseudo first order association rate constant was 0.1 min-1. The dissociation of the receptor-ligand complex was biphasic with k-1-s of 0.009 and 0.025 min-1. The existence of two binding sites was proved by equilibrium studies. The high affinity site showed a KD = 0.7 nM and Bmax = 60 fmol/mg protein; the low affinity site had a KD = 5 nM and Bmax = 160 fmol/mg protein. A series of opioid peptides inhibited (/sup 3/H)DALA binding more efficiently than morphine-like drugs suggesting that labeled ligand binds preferentially to the delta subtype of opioid receptors. Modification of the original peptides either at the C or N terminal ends of the molecules resulted in a decrease in their affinity.

  7. RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) biodegradation in aquifer sediments under manganese-reducing conditions

    USGS Publications Warehouse

    Bradley, Paul M.; Dinicola, Richard S.

    2005-01-01

    A shallow, RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine)–contaminated aquifer at Naval Submarine Base Bangor has been characterized as predominantly manganese-reducing, anoxic with local pockets of oxic conditions. The potential contribution of microbial RDX degradation to localized decreases observed in aquifer RDX concentrations was assessed in sediment microcosms amended with [U-14C] RDX. Greater than 85% mineralization of14C-RDX to 14CO2 was observed in aquifer sediment microcosms under native, manganese-reducing, anoxic conditions. Significant increases in the mineralization of 14C-RDX to 14CO2 were observed in anoxic microcosms under NO3-amended or Mn(IV)-amended conditions. No evidence of 14C-RDX biodegradation was observed under oxic conditions. These results indicate that microbial degradation of RDX may contribute to natural attenuation of RDX in manganese-reducing aquifer systems.

  8. Electron shuttle-mediated biotransformation of hexahydro-1,3,5-trinitro-1,3,5-triazine adsorbed to granular activated carbon.

    PubMed

    Millerick, Kayleigh; Drew, Scott R; Finneran, Kevin T

    2013-08-06

    Granular activated carbon (GAC) effectively removes hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) from groundwater but generates RDX-laden GAC that must be disposed of or regenerated. Batch reactors containing GAC to which RDX was preadsorbed were used in experiments to test the potential for adsorbed RDX reduction and daughter product formation using (i) chemically reduced anthrahydroquinone-2,6-disulfonate (AH2QDS), (ii) resting Geobacter metallireducens strain GS-15, and (iii) a combined system containing AQDS and GS-15. Approximately 97.0% of the adsorbed RDX was transformed in each of these experimental systems by 90 h. Chemically reduced AQDS (AH2QDS) transformed 99.2% of adsorbed RDX; formaldehyde was produced rapidly and was stoichiometric (3 mol HCHO per mol RDX). Geobacter metallireducens also reduced RDX with and without AQDS present. This is the first study to demonstrate biological transformation of RDX adsorbed to GAC. Formaldehyde increased and then decreased in biological systems, suggesting a previously unreported capacity for G. metallireducens to oxidize formaldehyde, which was confirmed with resting cell suspensions. These data suggest the masses of GAC waste currently produced by activated carbon at RDX remediation sites can be minimized, decreasing the carbon footprint of the treatment technology. Alternatively, this strategy may be used to develop a Bio-GAC system for ex situ RDX treatment.

  9. Validation of a novel extraction method for studying hexahydro-1,3,5-trinitro-1,3,5 triazine (RDX) biodegradation by ruminal microbiota.

    PubMed

    Giarrizzo, J G; Murty, L; Tanaree, D; Walker, K; Craig, A M

    2013-04-15

    A simple, fast liquid-liquid extraction method was developed for studying hexahydro-1,3,5-trinitro-1,3,5 triazine (RDX) biodegradation using small sample volumes. The method was tested in vitro with anaerobic incubations of RDX with whole rumen fluid (WRF) and a commercial Sporanaerobacter acetigenes strain in methanogenic media for RDX. Additionally, validation experiments were conducted in deionized water in order to show applicability toward various aqueous matrices. Conditions for extraction were as follows: 300 μL of sample were mixed with an equal volume of a 0.34 M ammonium hydroxide solution to reach a basic pH, extracted with a hexane/ethyl acetate 1:1 (v/v) solution (1 mL) and shaken vigorously for 10 s. The resulting organic phase was transferred, then dried under a constant flow of N2 and reconstituted with acetonitrile (300 μL) for HPLC-UV and LC-MS/MS analysis. Percent recovery values were obtained (83-101%) in all matrices for RDX. In WRF (n=3 animals), RDX degradation was observed with almost 100% elimination of RDX after 4 h. The five nitroso and ring cleavage metabolites were observed by mass spectrometry. Liquid cultures of S. acetigenes did not show significant RDX biodegradation activity. RDX extractions from deionized water samples indicated acceptable recoveries with low variability, suggesting suitability of the method for aqueous matrices. Overall, the new method demonstrated acceptable efficiency and reproducibility across three matrices, providing an advantageous alternative for studies where complex matrices and small volume samples are in use.

  10. Genetic characterization of clade 2.3.2.1 avian influenza A(H5N1) viruses, Indonesia, 2012.

    PubMed

    Dharmayanti, Ni Luh Putu Indi; Hartawan, Risza; Wibawa, Hendra; Balish, Amanda; Donis, Ruben; Davis, C Todd; Samaan, Gina

    2014-04-01

    After reports of unusually high mortality rates among ducks on farms in Java Island, Indonesia, in September 2012, influenza A(H5N1) viruses were detected and characterized. Sequence analyses revealed all genes clustered with contemporary clade 2.3.2.1 viruses, rather than enzootic clade 2.1.3 viruses, indicating the introduction of an exotic H5N1 clade into Indonesia.

  11. Cyclization and N-iodosuccinimide-induced electrophilic iodocyclization of 3-aza-1,5-enynes to synthesize 1,2-dihydropyridines and 3-iodo-1,2-dihydropyridines.

    PubMed

    Xin, Xiaoyi; Wang, Dongping; Wu, Fan; Li, Xincheng; Wan, Boshun

    2013-04-19

    Metal-free cyclization and N-iodosuccinimide-induced electrophilic iodocyclization of readily available 3-aza-1,5-enynes have been developed. The reactions selectively give 1,2-dihydropyridines and 3-iodo-1,2-dihydropyridines involving an aza-Claisen rearrangement and a 6π-electrocyclization step. Furthermore, the reaction could be carried out in 10 g scale for the synthesis of 1,2-dihydropyridines.

  12. New 5H-[1,3]thiazolo[3,2-a]pyrido[3,2-e]pyrimidin-5-one derivatives as diuretics.

    PubMed

    Monge, A; Martinez-Merino, V; Simon, M A; Sanmartin, C

    1995-03-01

    A series of new 5H-[1,3]thiazolo[3,2-a]pyrido[3,2-e] pyrimidin-5-ones 3-substituted and/or 8,9-hydrogenated was prepared and tested for their diuretic, natriuretic and kaliuretic activities on male Wistar rats at a dosage of 25 mg/kg or less. Diuretic and saliuretic activities were strongly influenced by substituents in 3-position. Quantitative structure-activity relationships show that electron withdrawn substituents in 3-position enhance both diuretic and saliuretic activities at 25 mg/kg. Global analysis of the variations introduced on pyridine, pyrimidine and thiazole rings of this tricyclic system showed an increases of diuretic and natriuretic activities when the formal charge on N9a and C9b increases. Potassium ion excretion also increases, although not as drastically a in the earlier cases. Regression equations were calculated by partial least squares method (PLS) and validated by the cross-validation (leave-one-out) technique.

  13. CHRONIC TOXICITY OF 1,3,5-TRINITROBENZENE IN FISCHER 344 RATS

    EPA Science Inventory

    The chronic toxicity of 1,3,5-trinitrobenzene (TNB) in male and female Fischer 344 (F344) rats was evaluated by feeding a diet containing 0, 5, 60 and 300 ppm of TNB for 2 years. The calculated average TNB intake over 2 years for males and females was 0.22, 2.64, 13.44 and 0.23,...

  14. Accelerators (3/5)

    ScienceCinema

    None

    2016-07-12

    1a) Introduction and motivation 1b) History and accelerator types 2) Transverse beam dynamics 3a) Longitudinal beam dynamics 3b) Figure of merit of a synchrotron/collider 3c) Beam control 4) Main limiting factors 5) Technical challenges Prerequisite knowledge: Previous knowledge of accelerators is not required.

  15. Exposure of Pt(553) and Rh(111) to atomic and molecular oxygen: do defects enhance subsurface oxygen formation?

    PubMed

    Farber, Rachael G; Turano, Marie E; Oskorep, Eleanor C N; Wands, Noelle T; Juurlink, Ludo B F; Killelea, Daniel R

    2017-04-26

    Subsurface oxygen is known to form in transition metals, and is thought to be an important aspect of their ability to catalyze chemical reactions. The formation of subsurface oxygen is not, however, equivalent across all catalytically relevant metals. As a result, it is difficult to predict the stability and ease of the formation of subsurface oxygen in metals, as well as how the absorbed oxygen affects the chemical and physical properties of the metal. In comparing how a stepped platinum surface, Pt(553), responds to exposure to gas-phase oxygen atoms under ultra-high vacuum conditions to planar Rh(111), we are able to determine what role, if any, steps have on the capacity of a metal for subsurface oxygen formation. Despite the presence of regular defects, we found that only surface-bound oxygen formed on Pt(553). Alternatively, on the Rh(111) surface, oxygen readily absorbed into the selvedge of the metal. These results suggest that defects alone are insufficient for the formation of subsurface oxygen, and the ability of the metal to absorb oxygen is the primary factor in the formation and stabilization of subsurface oxygen.

  16. Exposure of Pt(553) and Rh(111) to atomic and molecular oxygen: do defects enhance subsurface oxygen formation?

    NASA Astrophysics Data System (ADS)

    Farber, Rachael G.; Turano, Marie E.; Oskorep, Eleanor C. N.; Wands, Noelle T.; Juurlink, Ludo B. F.; Killelea, Daniel R.

    2017-04-01

    Subsurface oxygen is known to form in transition metals, and is thought to be an important aspect of their ability to catalyze chemical reactions. The formation of subsurface oxygen is not, however, equivalent across all catalytically relevant metals. As a result, it is difficult to predict the stability and ease of the formation of subsurface oxygen in metals, as well as how the absorbed oxygen affects the chemical and physical properties of the metal. In comparing how a stepped platinum surface, Pt(553), responds to exposure to gas-phase oxygen atoms under ultra-high vacuum conditions to planar Rh(111), we are able to determine what role, if any, steps have on the capacity of a metal for subsurface oxygen formation. Despite the presence of regular defects, we found that only surface-bound oxygen formed on Pt(553). Alternatively, on the Rh(111) surface, oxygen readily absorbed into the selvedge of the metal. These results suggest that defects alone are insufficient for the formation of subsurface oxygen, and the ability of the metal to absorb oxygen is the primary factor in the formation and stabilization of subsurface oxygen.

  17. (+/-)-4-Aryl-4,5-dihydro-3H-1,3-benzodiazepines. 2. Nuclear-substituted analogues of (+/-)-4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine and (+/-)-4,5-dihydro-2-ethyl-3-methyl-4-phenyl-3H-1,3-benzodiazepine as potential antidepressant agents.

    PubMed

    Martin, L L; Setescak, L L; Worm, M; Crichlow, C A; Geyer, H M; Wilker, J C

    1982-04-01

    Antidepressant-like activity, as evidenced by marked inhibition of tetrabenazine-induced ptosis, was previously reported for (+/-)-4,5-dihydro-4-phenyl-3H-1,3-benzodiazepine derivatives. Since optimal antitetrabenazine activity was associated with (+/-)-4,5-dihydro-2,3-dimethyl-4-phenyl-3H-1,3-benzodiazepine (9k, HRP 543) and the 2-ethyl-3-methyl analogue (10k), the synthesis and evaluation of nuclear-substituted derivatives of these two compounds was also investigated. The initial synthesis involved Friedel-Crafts acylation of substituted benzenes with 2-nitrophenylacetyl chloride to afford 1-aryl-2-(2-nitrophenyl)ethanones 2, which were converted in five steps to (+/-)-alpha-aryl-N-methyl-2-nitrobenzeneethanamines 7. Greater flexibility with respect to the introduction of nuclear substituents was achieved by conversion of 2-nitrotoluene derivatives to 2 via acylation of intermediate beta-(dimethylamino)-2-nitrostyrenes with various aroyl chlorides and hydrolysis. Reductive amination of 2 with methylamine and sodium cyanoborohydride afforded 7 directly and significantly reduced the number of synthetic steps. Reduction of 7a-j to diamines 8a-j and cyclization with appropriate ortho esters gave nuclear-substituted analogues of 9k and 10k. Marked antitetrabenazine activity was associated with many of these compounds. Significant enhancement of activity with respect to the unsubstituted analogues 9k and 10k was not observed, with the exception of 9c which appeared to be slightly more potent than 9k.

  18. 1-(2-(2,2,2-trifluoroethoxy)ethyl-1H-pyrazolo[4,3-d]pyrimidines as potent phosphodiesterase 5 (PDE5) inhibitors.

    PubMed

    Tollefson, Michael B; Acker, Brad A; Jacobsen, E J; Hughes, Robert O; Walker, John K; Fox, David N A; Palmer, Michael J; Freeman, Sandra K; Yu, Ying; Bond, Brian R

    2010-05-15

    1H-Pyrazolo[4,3-d]pyrimidines were previously disclosed as a potent second generation class of phosphodiesterase 5 (PDE5) inhibitors. This work explores the advancement of more selective and potent PDE5 inhibitors resulting from the substitution of 2-(2,2,2-trifluoroethoxy)ethyl at the 1 position in the so-called alkoxy pocket.

  19. Synthesis, spectroscopic characterization and DFT calculations of monohydroxyalkylated derivatives of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione

    NASA Astrophysics Data System (ADS)

    Szyszkowska, Agnieszka; Hęclik, Karol; Trzybiński, Damian; Woźniak, Krzysztof; Klasek, Antonin; Zarzyka, Iwona

    2017-01-01

    Synthesis of new derivatives with an imidazo[1,5-c]quinazoline-3,5-dione ring has been presented. Two new alcohols with the imidazo[1,5-c]quinazoline-3,5-dione ring were obtained and characterized by spectral (1H, 13C NMR, IR and UV) and crystallography methods. A reaction chemoselectivity has been observed with a formation of monohydroxyalkyl derivatives of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione substituted at the 2. nitrogen atom. The absence of derivatives substituted at the 6. nitrogen atom was proven experimentally. The synthesis with chemoselectivity over 99% without control of the substituent effect happens very rarely. The HOMO-LUMO mappings are reported which reveals the different charge transfer possibilities within the molecule of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione in the region of the 2. and the 6. nitrogen atoms. Quantum-mechanical DFT calculations proved to be very useful to explain the reason of selectivity reaction of 1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione with oxiranes.

  20. Cycloadditions of 1,2,3-Triazines Bearing C5-Electron Donating Substituents: Robust Pyrimidine Synthesis

    PubMed Central

    Glinkerman, Christopher M.; Boger, Dale L.

    2015-01-01

    The examination of the cycloaddition reactions of 1,2,3-triazines 17–19, bearing electron-donating substituents at C5, are described. Despite the noncomplementary 1,2,3-triazine C5 substituents, amidines were found to undergo a powerful cycloaddition to provide 2,5-disubstituted pyrimidines in excellent yields (42–99%; EDG = SMe > OMe > NHAc). Even select ynamines and enamines were capable of cycloadditions with 17, but not 18 or 19, to provide trisubstituted pyridines in modest yields (37–40% and 33% respectively). PMID:26172042

  1. Structural analysis of Pt(1 1 1)c(√3 × 5)rect. CO using photoelectron diffraction

    NASA Astrophysics Data System (ADS)

    Nisbet, G.; Lamont, C. L. A.; Polcik, M.; Terborg, R.; Sayago, D. I.; Hoeft, J. T.; Kittel, M.; Toomes, R. L.; Woodruff, D. P.

    2007-03-01

    Core level shift scanned-energy mode photoelectron diffraction using the two distinct components of the C 1s emission has been used to determine the structure of the Pt(1 1 1)c(√3 × 5)rect.-CO phase formed by 0.6 ML of adsorbed CO. The results confirm earlier assignments of these components to CO in atop and bridging sites, further confirm that the best structural model involves a 2:1 occupation ratio of these two sites, and provides quantitative structural parameter values. In particular the Pt-C chemisorption bondlengths for the atop and bridging sites are, respectively, 1.86 ± 0.02 Å and 2.02 ± 0.04 Å. These values are closely similar to those found in the 0.5 ML coverage c(4 × 2) phase, involving an atop:bridge occupation ratio of 1:1, obtained in earlier quantitative low energy electron diffraction studies. The results also indicate a clear tilt of the molecular axis of atop CO species in this compression phase, consistent with the finding of an earlier electron-stimulated desorption ion angular distribution investigation.

  2. Fatigue in 0.5Li2MnO3:0.5Li(Ni1/3Co1/3Mn1/3)O2 positive electrodes for lithium ion batteries

    NASA Astrophysics Data System (ADS)

    Riekehr, Lars; Liu, Jinlong; Schwarz, Björn; Sigel, Florian; Kerkamm, Ingo; Xia, Yongyao; Ehrenberg, Helmut

    2016-09-01

    Two different Li-rich nickel-cobalt-manganese-oxide (Li-rich NCM) active materials with the same nominal composition 0.5Li2MnO3:0.5Li(Ni1/3Co1/3Mn1/3)O2 but different pristine nano structure have been analyzed structurally and electrochemically in different cycling states. For structural characterization, transmission electron microscopy (TEM) and high resolution synchrotron powder diffraction (S-XRD) experiments were conducted. The changes in structure with increasing cycle number are correlated with characteristic features in the corresponding electrochemical dQ/dV-profiles that were obtained by galvanostatically cycling the two different active materials. The presented data demonstrates that structural changes upon cycling, e.g. LiMnO2 and spinel formation, strongly depend on the degree oxygen is involved in the reversible charge compensation for delithiation/lithiation. According to our data, firstly a twin-like environment with nanometer dimensions is formed within the R-3m matrix during the initial cycle, which then gradually transforms into a spinel-like structure with increasing cycle number. As another result, we can show that Li2MnO3 to LiMnO2 transformation is not directly dependent in the irreversible oxygen loss in the first cycle but more importantly on transition metal migration. A model is presented explaining the dependency of LiMnO2 and spinel formation on the ability of Li-rich active materials to include oxygen in the charge compensation process.

  3. Accumulation of hexahydro-1,3,5-trinitro-1,3,5-triazine by the earthworm Eisenia andrei in a sandy loam soil.

    PubMed

    Sarrazin, Manon; Dodard, Sabine G; Savard, Kathleen; Lachance, Bernard; Robidoux, Pierre Y; Kuperman, Roman G; Hawari, Jalal; Ampleman, Guy; Thiboutot, Sonia; Sunahara, Geoffrey I

    2009-10-01

    The heterocyclic polynitramine hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) is a highly energetic compound found as a soil contaminant at some defense installations. Although RDX is not lethal to soil invertebrates at concentrations up to 10,000 mg/kg, it decreases earthworm cocoon formation and juvenile production at environmentally relevant concentrations found at contaminated sites. Very little is known about the uptake of RDX in earthworms and the potential risks for food-chain transfer of RDX in the environment. Toxicokinetic studies were conducted to quantify the bioaccumulation factors (BAFs) using adult earthworms (Eisenia andrei) exposed for up to 14 d to sublethal concentrations of nonlabeled RDX or [14C]RDX in a Sassafras sandy loam soil. High-performance liquid chromatography of acetonitrile extracts of tissue and soil samples indicated that nonlabeled RDX can be accumulated by the earthworm in a concentration- and time-dependent manner. The BAF, expressed as the earthworm tissue to soil concentration ratio, decreased from 6.7 to 0.1 when the nominal soil RDX concentrations were increased from 1 to 10,000 mg/kg. Tissue concentrations were comparable in earthworms exposed to nonlabeled RDX or [14C]RDX. The RDX bioaccumulation also was estimated using the kinetically derived model (BAFK), based on the ratio of the uptake to elimination rate constants. The established BAFK of 3.6 for [14C]RDX uptake was consistent with the results for nonlabeled RDX. Radioactivity also was present in the tissue residues of [14C]RDX-exposed earthworms following acetonitrile extraction, suggesting the formation of nonextractable [14C]RDX metabolites associated with tissue macromolecules. These findings demonstrated a net accumulation of RDX in the earthworm and the potential for food-chain transfer of RDX to higher-trophic-level receptors.

  4. The synthesis and characterization of the 'research chemical' N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (3,5-AB-CHMFUPPYCA) and differentiation from its 5,3-regioisomer.

    PubMed

    McLaughlin, Gavin; Morris, Noreen; Kavanagh, Pierce V; Power, John D; Twamley, Brendan; O'Brien, John; Talbot, Brian; Dowling, Geraldine; Brandt, Simon D

    2016-09-01

    This study presents the identification of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide that was termed 3,5-AB-CHMFUPPYCA. This compound was obtained from a UK-based Internet vendor, who erroneously advertised this 'research chemical' as AZ-037 and which would have been associated with (S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(5-fluoropentyl)-5-(4-fluorophenyl)-1H-pyrazole-3-carboxamide. The presence of the pyrazole core indicates a bioisosteric replacement of an indazole ring that is frequently associated with synthetic cannabinoids of the PINACA, FUBINACA, and CHMINACA series. The pyrazole ring system present in 3,5-AB-CHMFUPPYCA gives rise to the regioisomer N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-1H-pyrazole-3-carboxamide (named 5,3-AB-CHMFUPPYCA) and both isomers were synthesized using two specific routes which supported the correct identification of the 'research chemical' as 3,5-AB-CHMFUPPYCA. Both isomers could be conveniently differentiated. Interestingly, a route specific chlorine-containing by-product also was observed during the synthesis of 3,5-AB-CHMFUPPYCA and identified as N-(1-amino-3-methyl-1-oxobutan-2-yl)-4-chloro-1-(cyclohexylmethyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide. An extensive analytical characterization included chromatographic, spectroscopic, mass spectrometric platforms as well as crystal structure analysis. The syntheses and analytical characterizations of both AB-CHMFUPPYCA isomers are reported for the first time and serves as a reminder that the possibility of mislabeling of 'research chemicals' cannot be excluded. The pharmacological activities of both AB-CHMFUPPYCA isomers remain to be explored. Copyright © 2015 John Wiley & Sons, Ltd.

  5. 75 FR 55327 - Tetrahydro-3,5-dimethyl-2H-1,3,5-thiadiazine-2-thione (Dazomet); Notice of Receipt of Request to...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-09-10

    ... withdraws its request. If this request is granted, any sale, distribution, or use of products listed in this... voluntarily amend two tetrahydro-3,5-dimethyl-2H-1,3,5-thiadiazine-2-thione product registrations to terminate...- thione products registered for use in the United States. EPA intends to grant this request at the...

  6. Nitro Derivatives of 1,3,5-Triazepine as Potential High-Energy Materials

    NASA Astrophysics Data System (ADS)

    Singh, Hari Ji; Upadhyay, Manish Kumar

    2013-10-01

    Structure optimization and frequency calculation of six nitro derivatives of 1,3,5-triazepine were performed using a MP2(FULL)/6-311G(d,p) method. In order to obtain reliable energy data, single-point energy and subsequently thermodynamic properties of the species considered were calculated at a fairly high level of theory, CCSD(T)/6-311G(d,p). Solid-phase heats of formation and crystal density were determined using an electrostatic potential (ESP) method utilizing wave function analysis-surface analysis suite (WFA-SAS) code. The result shows that all nitro derivatives possess high positive heats of formation that increase with an increase in the number of nitro groups attached to the ring moiety. The crystal density was found to be in the range of 1.67-1.90 g/cm3. Detonation properties of the compounds were estimated using the Kamlet-Jacobs equation. The results showed that detonation velocity (D) and detonation pressure (P) increased with an increase in the number of nitro groups attached at the ring moiety. It was found that all six nitro derivatives of the title compound had better or comparable performance characteristics than the most widely used commercial explosives, such as TNT, research and development explosives (RDX), and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). The trinitro derivative (1,3,5-trinitro-1,3,5-triazepine, F) yielded detonation pressure (P) and detonation velocity (D) of 45.5 GPa and 9.23 km/s, respectively, at a loading density of 1.90 g/cm3, which are superior to the most powerful available explosive HMX (P = 39.00 GPa and D = 9.11 km/s). The results obtained during the present study show that the title compounds can be used as promising futuristic high-energy-density materials (HEDMs).

  7. Preparation of 1,3,5-triamo-2,4,6-trinitrobenzene of submicron particle size

    DOEpatents

    Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

    2001-05-01

    A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

  8. Preparation of 1,3,5-triamino-2,4,6-trinitrobenzene of submicron particle size

    DOEpatents

    Rigdon, Lester P.; Moody, Gordon L.; McGuire, Raymond R.

    2001-01-01

    A method is disclosed for the preparation of very small particle size, relatively pure 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). Particles of TATB prepared according to the disclosed method are of submicron size and have a surface area in the range from about 3.8 to 27 square meters per gram.

  9. Synthesis of 14C-Labelled Octahydor-1,3,5,7-Tetranitro-1,3,5,7-Tetrazocine (HMx0 and 15N-Isotopic Hexahyrro-1,3,5-Trinitro-1,3,5-Triazine (RDX) for use in Microcosm Experiments.

    DTIC Science & Technology

    2000-02-01

    bioremediation process. To synthesize C(14)HMX, acetylation of labelled hexamethylenetetramine (C(14)HMTA) was done yielding 3,7-diacetyl-1,3,5,7... hexamethylenetetramine (N(15)HMTA) was done according to the Hale Process. N(15)HMTA was prepared by reaching cold formaldehyde with isotopic nitrogen-15 ammonium hydroxide.

  10. In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation.

    PubMed

    Sviatenko, Liudmyla K; Gorb, Leonid; Hill, Frances C; Leszczynska, Danuta; Shukla, Manoj K; Okovytyy, Sergiy I; Hovorun, Dmytro; Leszczynski, Jerzy

    2016-09-20

    HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine), an energetic material used in military applications, may be released to the environment during manufacturing, transportation, storage, training, and disposal. A detailed investigation of a possible mechanism of alkaline hydrolysis, as one of the most promising methods for HMX remediation, was performed by computational study at PCM(Pauling)/M06-2X/6-311++G(d,p) level. Obtained results suggest that HMX hydrolysis at pH 10 represents a highly exothermic multistep process involving initial deprotonation and nitrite elimination, hydroxide attachment accompanied by cycle cleavage, and further decomposition of cycle-opened intermediate to the products caused by a series of C-N bond ruptures, hydroxide attachments, and proton transfers. Computationally predicted products of HMX hydrolysis such as nitrite, 4-nitro-2,4-diazabutanal, formaldehyde, nitrous oxide, formate, and ammonia correspond to experimentally observed species. Based on computed reaction pathways for HMX decomposition by alkaline hydrolysis, the kinetics of the entire process was modeled. Very low efficiency of this reaction at pH 10 was observed. Computations predict significant increases (orders of magnitude) of the hydrolysis rate for hydrolysis reactions undertaken at pH 11, 12, and 13.

  11. Dissolution and sorption of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) and 2,4,6-trinitrotoluene (TNT) residues from detonated mineral surfaces.

    PubMed

    Jaramillo, Ashley M; Douglas, Thomas A; Walsh, Marianne E; Trainor, Thomas P

    2011-08-01

    Composition B (Comp B) is a commonly used military formulation composed of the toxic explosive compounds 2,4,6-trinitrotoluene (TNT), and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Numerous studies of the temporal fate of explosive compounds in soils, surface water and laboratory batch reactors have been conducted. However, most of these investigations relied on the application of explosive compounds to the media via aqueous addition and thus these studies do not provide information on the real world loading of explosive residues during detonation events. To address this we investigated the dissolution and sorption of TNT and RDX from Comp B residues loaded to pure mineral phases through controlled detonation. Mineral phases included nontronite, vermiculite, biotite and Ottawa sand (quartz with minor calcite). High Performance Liquid Chromatography and Attenuated Total Reflectance Fourier Transform Infrared spectroscopy were used to investigate the dissolution and sorption of TNT and RDX residues loaded onto the mineral surfaces. Detonation resulted in heterogeneous loading of TNT and RDX onto the mineral surfaces. Explosive compound residues dissolved rapidly (within 9 h) in all samples but maximum concentrations for TNT and RDX were not consistent over time due to precipitation from solution, sorption onto mineral surfaces, and/or chemical reactions between explosive compounds and mineral surfaces. We provide a conceptual model of the physical and chemical processes governing the fate of explosive compound residues in soil minerals controlled by sorption-desorption processes.

  12. (3E,5E)-3,5-Bis(naphthalen-1-yl­methyl­idene)piperidin-4-one

    PubMed Central

    Kia, Yalda; Osman, Hasnah; Murugaiyah, Vikneswaran; Arshad, Suhana; Razak, Ibrahim Abdul

    2012-01-01

    In the title compound, C27H21NO, the piperidine ring adopts a chair conformation. The mean plane through the piperidine ring makes dihedral angles of 49.27 (5) and 63.07 (5)° with the naphthalene ring systems. In the crystal, mol­ecules are linked into dimers via pairs of inter­molecular C—H⋯O inter­actions, generating ten-membered R 2 2(10) ring motifs. C—H⋯π inter­actions further stabilize the crystal structure. PMID:22412671

  13. (3E,5E)-3,5-Bis(naphthalen-1-yl-methyl-idene)piperidin-4-one.

    PubMed

    Kia, Yalda; Osman, Hasnah; Murugaiyah, Vikneswaran; Arshad, Suhana; Razak, Ibrahim Abdul

    2012-03-01

    In the title compound, C(27)H(21)NO, the piperidine ring adopts a chair conformation. The mean plane through the piperidine ring makes dihedral angles of 49.27 (5) and 63.07 (5)° with the naphthalene ring systems. In the crystal, mol-ecules are linked into dimers via pairs of inter-molecular C-H⋯O inter-actions, generating ten-membered R(2) (2)(10) ring motifs. C-H⋯π inter-actions further stabilize the crystal structure.

  14. 1-(3,5-Dinitro-1H-pyrazol-4-yl)-3-nitro-1H-1,2,4-triazol-5-amine (HCPT) and its energetic salts: highly thermally stable energetic materials with high-performance.

    PubMed

    Li, Chuan; Zhang, Man; Chen, Qishan; Li, Yingying; Gao, Huiqi; Fu, Wei; Zhou, Zhiming

    2016-11-28

    A novel energetic heat-resistant explosive, 1-(3,5-dinitro-1H-pyrazol-4-yl)-3-nitro-1H-1,2,4-triazol-5-amine (HCPT), has been synthesized along with its salts. An intensive characterization of the compounds is given, including (1)H and (13)C NMR spectroscopy, IR spectroscopy, and elemental analysis. The crystal structures of neutral HCPT (3), its triaminoguanidinium salt (10), 3,4,5-triamino-1,2,4-triazolium salt (12), and copper(ii) complex (16) were determined by single-crystal X-ray diffraction. The physicochemical properties of the compounds, such as density, thermal stability, and sensitivity towards impact and friction were evaluated; all energetic compounds exhibited excellent thermal stabilities with decomposition temperatures ranging from 215 °C to 340 °C, and high positive heats of formation between 622.8 kJ mol(-1) and 1211.7 kJ mol(-1). The detonation pressures and velocities for the energetic compounds were calculated using EXPLO5 (V6.01) based on experimental densities and calculated heats of formation, and the corresponding values were in the ranges of 26.5 GPa to 37.8 GPa and 8236 m s(-1) to 9167 m s(-1). Based on thermal stability values and energetic parameters, compounds 3 and 7 were superior to those of all of the commonly used heat-resistant explosives, which may find potential application as heat-resistant energetic materials.

  15. The synthesis of 2 14C-labelled 2-(3-alkoxyphenyl)-5,6-dihydro-5-trazolo[5, 1-a] isoquinoline compounds, novel antifertility agents.

    PubMed

    Sartori, G; Consonni, P; Omodei-sale, A

    1981-04-01

    2 new compounds, L-10503, 2-(3-methoxyphenyl)-5,6-dihydro-s-triazolo [5,1-a] isoquinoline and DL-204 IT, 2-(3-ethoxyphenyl)-5,6-dihydro-s-triazolo [5,1-a] isoquinoline have been developed in the Lepetit Research Laboratories in Milan, Italy. These compounds have been tested in monkeys and rats and have been shown to terminate pregnancy after a single intramuscular injection. Pharmocokinetical, metabolic, and placental absorption studies of these compounds required synthesis of 14 C labelled forms for both. This article describes in details the laboratory procedures to obtain synthesis of these compounds.

  16. Genetic and antigenic characterization of H5N1 viruses of clade 2.3.2.1 isolated in India.

    PubMed

    Bhat, Sushant; Bhatia, Sandeep; Pillai, Aravind S; Sood, Richa; Singh, Vikas Kumar; Shrivas, Om Prakash; Mishra, Suchitra K; Mawale, Namrata

    2015-11-01

    The recurrent circulation of highly pathogenic avian influenza (HPAI) H5N1 in Indian poultry since 2006 resulted in emergence of the viruses of distinct antigenic clades of haemagglutinin (HA) with the majority of the H5N1 outbreaks since 2011 belonging to clade 2.3.2.1. The present study was aimed to characterize the antigenic profile of a collection of H5N1 HPAI viruses of clade 2.3.2.1 isolated in India by applying antigenic cartography, serological data and phylogenetic analysis. Eleven H5N1 viruses (2 of clade 2.2 and 9 of clade 2.3.2.1) were selected based on genetic analysis and were further characterized by antigenic cartography analysis based on cross HI (hemagglutination inhibition) data. This study highlights the intercladal antigenic differences between clades 2.3.2.1 and 2.2 and the intracladal antigenic divergence among the clade 2.3.2.1 viruses. Five viruses of clade 2.3.2.1 were also studied for analysis of glycosylation pattern of Hemagglutinin (HA) gene and the growth kinetics analysis in MDCK cells in which the viruses CL03485/H5N1 and 03CL488/H5N1 showed better replication kinetics than other viruses. The study presents a baseline data of antigenicity and other factors that can be used in the selection of suitable H5 vaccine strains or HA donor viruses to develop H5 vaccine strains by reverse genetics or other methods for control of currently circulating H5N1 viruses in Indian region.

  17. Adsorption-desorption of 2,4,6-trinitrotoluene and hexahydro-1,3,5-trinitro-1,3,5-triazine in soils

    SciTech Connect

    Xue, S.K.; Selim, H.M.; Iskandar, I.K.

    1995-11-01

    This study studied the adsorption-desorption behavior of TNT (2, 4, 6-trinitrotoluene) and RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) in a bentonite/sand reference material (Swy-1 montmorillonite clay mixed with acid-washed sand) and two selected soils (Norwood and Kolin). Release of TNT,RDX, and other compounds from a contaminated soil obtained from the Louisiana Army Ammunition Plant (AAP) site was also investigated. The kinetics of TNT and RDX retention were measured using batch methods for a range of input concentrations. For RDX, the adsorption isotherms were distinctly linear. The TNT adsorption isotherm for bentonite/sand mixture appeared linear and was described equally well using linear, Freundlich, Langmuir, and a modified Langmuir model. For the Norwood and Kolin soils, TNT adsorption isotherms exhibited distinct nonlinearity and the Freundlich model provided the best fit. As indicated by the K{sub d} values, TNT exhibited stronger retention or affinity to all soils and the bentonite/sand mixture than for RDX. The RDX retention data indicated little time-dependent behavior. The TNT retention data indicated a continued decrease in TNT concentration with time in the Norwood and Kolin soils. This was possibly caused by the formation and subsequent adsorption of transformation products because transformation products, such as amino nitro toluene compounds, were identified during batch experiments. For the bentonite/sand mixture, TNT retention was rapid initially and reached apparent equilibrium within 1 day. Unlike Kolin and Norwood soils, there was no hysteretic behavior of TNT adsorption-desorption by the bentonite/sand mixture and a mass balance suggested fully reversible retention mechanisms. 15 refs., 13 figs., 2 tabs.

  18. 4. PART 1 OF 3 PART PANORAMA WITH NOS. CA265J5 ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    4. PART 1 OF 3 PART PANORAMA WITH NOS. CA-265-J-5 AND CA-265-J-6 OF FIGUEROA STREET AND LOS ANGELES RIVER VIADUCTS. NOTE TUNNEL NO.1 NORTH PORTAL AT LEFT REAR. LOOKING 268°W. - Arroyo Seco Parkway, Figueroa Street Viaduct, Spanning Los Angeles River, Los Angeles, Los Angeles County, CA

  19. FOURTEEN-DAY TOXICITY STUDY OF 1,3,5-TRINITROBENZENE IN FISCHER 344 RATS

    EPA Science Inventory

    Toxic effects of 1,3,5-trinitrobenzene (TNB) in male and female rats were evaluated by feeding powdered certified laboratory chow diet supplemented with varied concentrations of TNB (0,50,200,400,800 and 1200 mg kg-1 diet) for 14 days. Food intake by female rats in 400,800 and 12...

  20. 2-D interwoven and 3-D 5-fold interpenetrating silver(I) complexes of 1-(isocyanidomethyl)-1H-benzotriazole and 1,3-bis(dicyanomethylidene)indan.

    PubMed

    Ino, I; Zhong, J C; Munakata, M; Kuroda-Sowa, T; Maekawa, M; Suenaga, Y; Kitamori, Y

    2000-09-18

    This paper presents novel and distinctive organosilver polymers with intriguing structure motifs, constructed from iodoacetonitrile (L1), 1-(isocyanidomethyl)-1H-benzotriazole (L2), 1,3-bis(dicyanomethylidene)indan (L3), and silver(I) salts, respectively. Treatment of L1 with AgClO4 generated [Ag(L1)(ClO4)]n (1), whose X-ray determination revealed a 2-D wavy sheet structure with square grids. Reaction of L2 with AgPF6 gave rise to a novel 2-D wavy interwoven network, ([Ag(L2)(PO2F2)0.5])n (2). The complex [Ag2(L3)2]n (3) obtained by reaction of AgClO4 with L3 can be regarded as unprecedented 3-D 5-fold interpenetrating nets with columnar aromatic stacks and indicates semiconductive behavior. The IR, ESR spectroscopic results, conductivities, and structural features of the complexes are discussed, respectively. The present findings may provide insight into the coordination versatility of silver(I) and polynitrile ligands and an inspiration for the self-assembly of novel supramolecular networks with multifunctional ligands. Crystal data: 1, C2H2AgINClO4, orthorhombic, Pca2(1) (No. 29), a = 14.503(1) A, b = 5.104(2) A, c = 10.2019(9) A, Z = 4; 2, C8H6AgN4PF4O, orthorhombic, Pnna (No. 52), a = 12.2705(3) A, b = 21.150(1) A, c = 10.040(1) A, Z = 8; 3, C30H10Ag2N8, triclinic, P1 (No. 2), a = 14.920(2) A, b = 11.896(2) A, c = 7.400(4) A, alpha = 86.55(2) degrees, beta = 80.87(2) degrees, gamma = 74.47(1) degrees, Z = 2.

  1. The ML1Nx2 Phosphatidylinositol 3,5-Bisphosphate Probe Shows Poor Selectivity in Cells.

    PubMed

    Hammond, Gerald R V; Takasuga, Shunsuke; Sasaki, Takehiko; Balla, Tamas

    2015-01-01

    Phosphatidylinositol (3,5)-bisphosphate (PtdIns(3,5)P2) is a quantitatively minor phospholipid in eukaryotic cells that plays a fundamental role in regulating endocytic membrane traffic. Despite its clear importance for cellular function and organism physiology, mechanistic details of its biology have so far not been fully elucidated. In part, this is due to a lack of experimental tools that specifically probe for PtdIns(3,5)P2 in cells to unambiguously identify its dynamics and site(s) of action. In this study, we have evaluated a recently reported PtdIns(3,5)P2 biosensor, GFP-ML1Nx2, for its veracity as such a probe. We report that, in live cells, the localization of this biosensor to sub-cellular compartments is largely independent of PtdIns(3,5)P2, as assessed after pharmacological, chemical genetic or genomic interventions that block the lipid's synthesis. We therefore conclude that it is unwise to interpret the localization of ML1Nx2 as a true and unbiased biosensor for PtdIns(3,5)P2.

  2. Interconversion of inositol (1,4,5)-trisphosphate to inositol (1,3,4,5)-tetrakisphosphate and (1,3,4)-trisphosphate in permeabilized adrenal glomerulosa cells is calcium-sensitive and ATP-dependent

    SciTech Connect

    Rossier, M.F.; Dentand, I.A.; Lew, P.D.; Capponi, A.M.; Vallotton, M.B.

    1986-08-29

    The metabolism of (/sub 3/H)inositol (1,4,5)-trisphosphate was followed in permeabilized bovine adrenal glomerulosa cells. At low Ca++ concentration (pCa = 7.2), more than 90% of (/sub 3/H)inositol (1,4,5)-trisphosphate had disappeared within 2 min, while two other metabolites, (/sub 3/H)inositol (1,3,4)-trisphosphate and (/sub 3/H)inositol (1,3,4,5)-tetrakisphosphate appeared progressively. At higher Ca++ concentrations (pCa = 5.7 and 4.8), the formation of these two metabolites was markedly increased, but completely abolished if the medium was ATP-depleted. The peak levels for the generation of (/sub 3/H)inositol (1,3,4,5)-tetrakisphosphate (1 min) preceded those of (3H)inositol (1,3,4)-trisphosphate and were closely correlated. These results suggest that, in adrenal glomerulosa cells, the isomer inositol (1,3,4)-trisphosphate is generated from inositol (1,4,5)-trisphosphate via a calcium-sensitive and ATP-dependent phosphorylation/dephosphorylation pathway involving the formation of inositol (1,3,4,5)-tetrakisphosphate.

  3. Emission spectra of the cations of 1,3- and 1,4-dibromotetrafluorobenzene and of 1,3,5-tribromotrifluorobenzene in the gaseous phase

    USGS Publications Warehouse

    Maier, John Paul; Marthaler, O.; Mohraz, Manijeh; Shiley, R.H.

    1980-01-01

    A search was made for radiative decay of electronically excited cations of 24 bromobenzenes and of their fluoro-substituted derivatives in the gaseous phase. The only emission spectra detected were for the cations of 1,3- and 1,4-dibromotetrafluorobenzene and of 1,3,5-tribromotrifluorobenzene. The band systems, which are found between 670 and 830 nm, are assigned to the B(??-1) ??? A(??-1), X(??-1) electronic transitions of these cations. The assignments are based on the Ne(I) photoelectron spectra which are also presented for some of the studied species. The interpretation for the absence of detectable emission is that the nature of the B cationic states is ??-1, except in the case of 1,3- and 1,4-dibromobenzene cations for which B states are still formed by ??-1 processes. Possible reasons for these observations are discussed. The symmetries of the lowest three electronic states of the studied cations are given. ?? 1980.

  4. Computational prediction of probabilistic ignition threshold of pressed granular Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under shock loading

    NASA Astrophysics Data System (ADS)

    Kim, Seokpum; Miller, Christopher; Horie, Yasuyuki; Molek, Christopher; Welle, Eric; Zhou, Min

    2016-09-01

    The probabilistic ignition thresholds of pressed granular Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine explosives with average grain sizes between 70 μm and 220 μm are computationally predicted. The prediction uses material microstructure and basic constituent properties and does not involve curve fitting with respect to or prior knowledge of the attributes being predicted. The specific thresholds predicted are James-type relations between the energy flux and energy fluence for given probabilities of ignition. Statistically similar microstructure sample sets are computationally generated and used based on the features of micrographs of materials used in actual experiments. The predicted thresholds are in general agreement with measurements from shock experiments in terms of trends. In particular, it is found that grain size significantly affects the ignition sensitivity of the materials, with smaller sizes leading to lower energy thresholds required for ignition. For example, 50% ignition threshold of the material with an average grain size of 220 μm is approximately 1.4-1.6 times that of the material with an average grain size of 70 μm in terms of energy fluence. The simulations account for the controlled loading of thin-flyer shock experiments with flyer velocities between 1.5 and 4.0 km/s, constituent elasto-viscoplasticity, fracture, post-fracture contact and friction along interfaces, bulk inelastic heating, interfacial frictional heating, and heat conduction. The constitutive behavior of the materials is described using a finite deformation elasto-viscoplastic formulation and the Birch-Murnaghan equation of state. The ignition thresholds are determined via an explicit analysis of the size and temperature states of hotspots in the materials and a hotspot-based ignition criterion. The overall ignition threshold analysis and the microstructure-level hotspot analysis also lead to the definition of a macroscopic ignition parameter (J) and a microscopic

  5. Sensitivity of 2,6-Diamino-3, 5-Dinitropyrazine-1-Oxide

    SciTech Connect

    Tarver, C M; Urtiew, P A; Tran, T D

    2005-01-20

    The thermal and shock sensitivities of plastic bonded explosive formations based on 2,6-diamino-3,5-dinitropyrazine-1-oxide (commonly called LLM-105 for Lawrence Livermore Molecule No.105) are reported. The One Dimensional Time to Explosion (ODTX) apparatus was used to generate times to thermal explosion at various initial temperatures. A four-reaction chemical decomposition model was developed to calculate the time to thermal explosion versus inverse temperature curve. Three embedded manganin pressure gauge experiments were fired at different initial pressures to measure the pressure buildup and the distance required for transition to detonation. An Ignition and Growth reactive model was calibrated to this shock initiation data. LLM-105 exhibited thermal and shock sensitivities intermediate between those of triaminotrinitrobenzene (TATB) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazine (HMX).

  6. Microbial Hydroxylation of 5-Anilino-1,2,3,4-Thiatriazole

    PubMed Central

    Theriault, Robert J.; Longfield, Thomas H.

    1973-01-01

    Two hundred eighty-five fungi, including 100 basidiomycetes and 35 yeasts, 75 actinomycetes, and 40 bacteria were screened for their ability to convert 5-anilino-1,2,3,4-thiatriazole (AT) to 5-(p-hydroxyanilino)-1,2,3,4-thiatriazole (p-HT). Eleven cultures were found that formed p-HT, which was isolated and whose structure was determined. Aspergillus tamarii NRRL 3280 formed 8.6 g of p-HT/liter from 10 g of AT/liter (78.9% conversion) in shaken flasks and 4.57 g of p-HT/liter from 6 g of AT/liter (69.8% conversion) in 30-liter fermentors. Washed cells of A. tamarii NRRL 3280 also carried out this conversion. 5-(o-hydroxyanilino)-1,2,3,4-thiatriazole (o-HT) was identified as a second product formed by Aspergillus terreus NRRL 1960. PMID:4699219

  7. 1,3,2,5-Diazadiborinine featuring nucleophilic and electrophilic boron centres

    PubMed Central

    Wu, Di; Kong, Lingbing; Li, Yongxin; Ganguly, Rakesh; Kinjo, Rei

    2015-01-01

    The seminal discovery in 1865 by Kekulé that benzene nucleus exists with cyclic skeleton is considered to be the beginning of aromatic chemistry. Since then, a myriad of cyclic molecules displaying aromatic property have been synthesized. Meanwhile, borazine (B3N3H6), despite the isostructural and isoelectronic relationships with benzene, exhibits little aromaticity. Herein, we report the synthesis of a 1,3,2,5-diazadiborinine (B2C2N2R6) derivative, a hybrid inorganic/organic benzene, and we present experimental and computational evidence for its aromaticity. In marked contrast to the reactivity of benzene, borazine, and even azaborinines previously reported, 1,3,2,5-diazadiborinine readily forms the adducts with methyl trifluoromethanesulfonate and phenylacetylene without any catalysts. Moreover, 1,3,2,5-diazadiborine activates carbon dioxide giving rise to a bicycle[2,2,2] product, and the binding process was found to be reversible. These results, thus, demonstrate that 1,3,2,5-diazadiborinine features both nucleophilic and electrophilic boron centres, with a formal B(+I)/B(+III) mixed valence system, in the aromatic six-membered B2C2N2 ring. PMID:26073993

  8. Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide

    NASA Astrophysics Data System (ADS)

    Arslan, Hakan; Demircan, Aydın; Göktürk, Ersen

    2008-01-01

    The IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide (COTDO) has been recorded in the region 4000-525 cm -1. The optimized molecular geometry, frequency and intensity of the vibrational bands of COTDO in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional methods with 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental IR spectra. The calculated geometrical parameters and harmonic vibrations are predicted in a very good agreement with the experimental data. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. With the help of this modern technique we were able to complete the assignment of the vibrational spectra of the title compound.

  9. Short Communication: HIV-1 Variants That Use Mouse CCR5 Reveal Critical Interactions of gp120's V3 Crown with CCR5 Extracellular Loop 1.

    PubMed

    Platt, Emily J; Durnin, James P; Kabat, David

    2015-10-01

    The CCR5 coreceptor amino terminus and extracellular (ECL) loops 1 and 2 have been implicated in HIV-1 infections, with species differences in these regions inhibiting zoonoses. Interactions of gp120 with CD4 and CCR5 reduce constraints on metastable envelope subunit gp41, enabling gp41 conformational changes needed for infection. We previously selected HIV-1JRCSF variants that efficiently use CCR5(Δ18) with a deleted amino terminus or CCR5(HHMH) with ECL2 from an NIH/Swiss mouse. Unexpectedly, the adaptive gp120 mutations were nearly identical, suggesting that they function by weakening gp120's grip on gp41 and/or by increasing interactions with ECL1. To analyze this and further wean HIV-1 from human CCR5, we selected variants using CCR5(HMMH) with murine ECL1 and 2 sequences. HIV-1JRCSF mutations adaptive for CCR5(Δ18) and CCR5(HHMH) were generally maladaptive for CCR5(HMMH), whereas the converse was true for CCR5(HMMH) adaptations. The HIV-1JRCSF variant adapted to CCR5(HMMH) also weakly used intact NIH/Swiss mouse CCR5. Our results strongly suggest that HIV-1JRCSF makes functionally critical contacts with human ECL1 and that adaptation to murine ECL1 requires multiple mutations in the crown of gp120's V3 loop.

  10. Fused polycyclic compounds via cycloaddition of 4-(1'-cyclohexenyl)-5-iodo-1,2,3-triazoles with 4-phenyl-1,2,4-triazoline-3,5-dione: the importance of a sacrificial iodide leaving group.

    PubMed

    Michaels, Heather A; Simmons, J Tyler; Clark, Ronald J; Zhu, Lei

    2013-05-17

    4-(1'-Cyclohexenyl)-5-iodo-1,2,3-triazole and 4-phenyl-1,2,4-triazoline-3,5-dione undergo a formal Diels-Alder reaction, which following an S(N)2' solvolysis process to displace the iodo group affords a fused polycyclic compound.

  11. Determination of high mitochondrial membrane potential in spermatozoa loaded with the mitochondrial probe 5,5',6,6'tetrachloro-1,1',3,3'-tetraethylbenzimidazolyl-carbocyanine iodide (JC-1) using flow cytometry.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A flow cytometric method was developed to identify viable, energized sperm cells with high mitochondrial inner transmembrane potential (''m), > 80-100 mV using the mitochondrial probe 5, 5', 6, 6'-tetrachloro-1, 1', 3, 3'-tetraethylbenzimidazolylcarbocyanine iodide (JC-1) and the impermeant nuclear ...

  12. 3-nitro-1,2,4-triazol-5-one: A less sensitive explosive

    DOEpatents

    Lee, Kien-Yin; Coburn, M.D.

    1987-01-30

    A less sensitive explosive, 3-nitro-1,2,4-triazol-5-one. The compound 3-nitro--1,2,4-triazol-5-one (NTO) has a crystal density of 1.93 g/cm/sup 3/ and calculated detonation velocity and pressure equivalent to those of RDX. It can be prepared in high yield from inexpensive starting materials in a safe synthesis. Results from initial small-scale sensitivity tests indicate that NTO is less sensitive than RDX and HMX in all respects. A 4.13 cm diameter, unconfined plate-dent test at 92% of crystal density gave the detonation pressure predicted for NTO by the BKW calculation. 3 tabs.

  13. Histone H3 Recogntion and Presentation by the WDR5 Module of the MLL1 Complex

    SciTech Connect

    Ruthenburg,A.; Wang, W.; Graybosch, D.; Li, H.; Allis, D.; Patel, D.; Verdine, G.

    2006-01-01

    WDR5 is a core component of SET1-family complexes that achieve transcriptional activation via methylation of histone H3 on Nzeta of Lys4 (H3K4). The role of WDR5 in the MLL1 complex has recently been described as specific recognition of dimethyl-K4 in the context of a histone H3 amino terminus; WDR5 is essential for vertebrate development, Hox gene activation and global H3K4 trimethylation. We report the high-resolution X-ray structures of WDR5 in the unliganded form and complexed with histone H3 peptides having unmodified and mono-, di- and trimethylated K4, which together provide the first comprehensive analysis of methylated histone recognition by the ubiquitous WD40-repeat fold. Contrary to predictions, the structures reveal that WDR5 does not read out the methylation state of K4 directly, but instead serves to present the K4 side chain for further methylation by SET1-family complexes.

  14. Magnetically isolated Cu(II)Gd(III) pairs in the series [Cu(acacen)Gd(pta)(3)], [Cu(acacen)Gd(hfa)(3)], [Cu(salen)Gd(pta)(3)], and [Cu(salen)Gd(hfa)(3)], [acacen = N,N'-ethylenebis(acetylacetoniminate(-)), salen = N,N'-ethylenebis(salicylideniminate(-)), hfa = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate(-), pta = 1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionate(-)].

    PubMed

    Ryazanov, M; Nikiforov, V; Lloret, F; Julve, M; Kuzmina, N; Gleizes, A

    2002-04-08

    [Cu(salen)Gd(pta)(3)] (1), [Cu(acacen)Gd(pta)(3)] (2), and [Cu(acacen)Gd(hfa)(3)] (3) are three heterobimetallic [Cu(II)Gd(III)] complexes of general formula [Cu(SB)Gd(beta-dik)(3)], in which a N,N',O,O' Schiff base (SB) ligand [acacen = N,N'-ethylenebis(acetylacetoniminate(-)), salen = N,N'-ethylenebis(salicylideneiminate(-))] tetracoordinates Cu(II) and chelates Gd(III) as a tris(beta-diketonate) complex [hfa = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate(-); pta = 1,1,1-trifluoro-5,5-dimethylhexane-2,4-dionate(-)]. They crystallize as a triclinic structure (space group P). The cell parameters are a = 9.8616(10) A, b = 12.1976(13) A, c = 18.4187(22) A, alpha = 90.671(14) degrees, beta = 100.588(13) degrees, gamma = 103.684(12) degrees, V = 2113 A(3), and Z = 2 for 1; a = 9.7560(11) A, b = 12.2924(13) A, c = 18.9368(22) A, alpha = 88.449(14) degrees, beta = 87.269(14) degrees, gamma = 67.629(12) degrees, V = 2098 A(3), and Z = 2 for 2; and a = 12.5726(15) A, b = 15.5985(18) A, c = 18.3724(21) A, alpha = 85.963(13) degrees, beta = 85.411(14) degrees, gamma = 80.766(14) degrees, V = 3539 A(3), and Z = 4 for 3. The Cu(O,O')Gd bridging cores show folding angles about O,O' in the range 139 degrees -147 degrees and intramolecular Cu small middle dot small middle dot small middle dotGd distances of about 3.3 A. In the solid state, the molecules form centrosymmetric pseudodimers [Cu(SB)Gd(beta-dik)(3)](2), through the overlap of the Cu(SB) entities. Resulting intradimer Cu...Cu distances are 5.941(1) A for 1, 4.831(1) A for 2, and 4.511(1) and 3.868(1) A for 3 which comprises two symmetrically independent dimers. The temperature dependence of complexes 1-3 was investigated in the range 1.8-300 K and revealed weak ferromagnetic interactions. Results are discussed in light of the structural features and of available magnetostructural data for other heterobimetallic [Cu(II)Gd(III)] complexes, including [Cu(salen)Gd(hfa)(3)] (4) (Ramade, I.; Kahn, O.; Jeannin, Y.; Robert, F

  15. Analysis of the xplAB-Containing Gene Cluster Involved in the Bacterial Degradation of the Explosive Hexahydro-1,3,5-Trinitro-1,3,5-Triazine

    PubMed Central

    Chong, Chun Shiong; Sabir, Dana Khdr; Lorenz, Astrid; Bontemps, Cyril; Andeer, Peter; Stahl, David A.; Strand, Stuart E.; Rylott, Elizabeth L.

    2014-01-01

    Repeated use of the explosive compound hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) on military land has resulted in significant soil and groundwater pollution. Rates of degradation of RDX in the environment are low, and accumulated RDX, which the U.S. Environmental Protection Agency has determined is a possible human carcinogen, is now threatening drinking water supplies. RDX-degrading microorganisms have been isolated from RDX-contaminated land; however, despite the presence of these species in contaminated soils, RDX pollution persists. To further understand this problem, we studied RDX-degrading species belonging to four different genera (Rhodococcus, Microbacterium, Gordonia, and Williamsia) isolated from geographically distinct locations and established that the xplA and xplB (xplAB) genes, which encode a cytochrome P450 and a flavodoxin redox partner, respectively, are nearly identical in all these species. Together, the xplAB system catalyzes the reductive denitration of RDX and subsequent ring cleavage under aerobic and anaerobic conditions. In addition to xplAB, the Rhodococcus species studied here share a 14-kb region flanking xplAB; thus, it appears likely that the RDX-metabolizing ability was transferred as a genomic island within a transposable element. The conservation and transfer of xplAB-flanking genes suggest a role in RDX metabolism. We therefore independently knocked out genes within this cluster in the RDX-degrading species Rhodococcus rhodochrous 11Y. Analysis of the resulting mutants revealed that XplA is essential for RDX degradation and that XplB is not the sole contributor of reducing equivalents to XplA. While XplA expression is induced under nitrogen-limiting conditions and further enhanced by the presence of RDX, MarR is not regulated by RDX. PMID:25128343

  16. 1,5-Bis(2-methyl-phen-yl)-3-nitro-formazan.

    PubMed

    von Eschwege, Karel G; Hosten, Eric C; Muller, Alfred

    2012-02-01

    In the title compound, C(15)H(15)N(5)O(2), the nitro O atoms are disordered over two sets of sites with an occupancy ratio of 0.75 (4):0.25 (4). Amine-imine tautomerism is observed in the formazan group. This was evident from the similar C-N bond distances in the formazan [1.319 (2) and 1.332 (3) Å], as well as the distribution of the imine proton in the Fourier difference map which refined to a 0.53 (3):0.47 (3) ratio. C-H⋯O and π-π inter-actions [centroid-centroid distances = 3.4813 (1) and 3.3976 (1) Å] are observed in the crystal packing.

  17. Crossed beam reactions of the phenyl (C6H5; X(2)A1) and phenyl-d5 radical (C6D5; X(2)A1) with 1,2-butadiene (H2CCCHCH3; X(1)A').

    PubMed

    Yang, Tao; Parker, Dorian S N; Dangi, Beni B; Kaiser, Ralf I; Kislov, Vadim V; Mebel, Alexander M

    2014-06-26

    We explored the reactions on the phenyl (C6H5; X(2)A1) and phenyl-d5 (C6D5; X(2)A1) radical with 1,2-butadiene (C4H6; X(1)A') at a collision energy of about 52 ± 3 kJ mol(-1) in a crossed molecular beam apparatus. The reaction of phenyl with 1,2-butadiene is initiated by adding the phenyl radical with its radical center to the π electron density at the C1/C3 carbon atom of 1,2-butadiene. Later, the initial collision complexes isomerize via phenyl group migration from the C1/C3 carbon atoms to the C2 carbon atom of the allene moiety of 1,2-butadiene. The resulting intermediate undergoes unimolecular decomposition through hydrogen atom emission from the methyl group of the 1,2-butadiene moiety via a rather loose exit transition state leading to 2-phenyl-1,3-butadiene in an overall exoergic reaction (ΔRG = -72 ± 10 kJ mol(-1)). This finding reveals the strong collision-energy dependence of this system when the data are compared with those of the phenyl radical with 1,2-butadiene previously recorded at collision energies up to 160 kJ mol(-1), with the previous study exhibiting the thermodynamically less stable 1-phenyl-3-methylallene (ΔRG = -33 ± 10 kJ mol(-1)) and 1-phenyl-2-butyne (ΔRG = -24 ± 10 kJ mol(-1)) to be the dominant products.

  18. Synthesis and monoamine oxidase inhibitory activities of some 3-(4-fluorophenyl)-5-aryl-n-substituted-4,5-dihydro-(1H)-pyrazole-1-carbothioamide derivatives.

    PubMed

    Koç, G Ş; Tan, O U; Uçar, G; Yildirim, E; Erol, K; Palaska, E

    2014-11-01

    28 new 3-(4-fluorophenyl)-5-aryl-N-substituted-4,5-dihydro-1H-pyrazole-1-carbothioamide derivatives were synthesized and evaluated in vitro for their monoamine oxidase (MAO) A and B inhibitory activity and selectivity. The derivatives substituted by halogen on the fifth position of pyrazole ring, inhibited MAO-A enzyme with a high selectivity index. On the other hand, compounds substituted with 2-naphthyl inhibited MAO-B enzyme with a moderate selectivity index. Docking studies were done to highlight the interactions of the most active derivative with the active site of MAO-A. In addition, in vivo antidepressant and anxiolytic activities of the compounds having selective MAO-A inhibitory effects, were investigated by using Porsolt forced swimming and elevated plus-maze tests respectively. 3-(4-Fluorophenyl)-5-(4-chloro-phenyl)-N-allyl-4,5-dihydro-1H-pyrazole-1-carbothio-amide has antidepressant, 3-(4-fluorophenyl)-5-(4-chlorophenyl)-N-methyl-4,5-dihydro-1H-pyrazole-1-carbothioamide and 3-(4-fluoro-phenyl)-5-(4-bromophenyl)-N-ethyl-4,5-dihydro-1H-pyrazole-1-carbothioamide have anxiolytic activity.

  19. Synthesis, Antimicrobial and Antiinflammatory Activity of 2,5-Disubstituted-1,3,4-oxadiazoles

    PubMed Central

    Nagalakshmi, G.

    2008-01-01

    In the present study, 2,5-disubstituted-1,3,4-oxadiazoles (3a-o) have been synthesized by the condensation of 4-methoxybenzohydrazide (1) with different aromatic acids (2a-o) in presence of phosphoryl chloride. The structural assignment of this compound (3a-o) has been made on the basis of elemental analysis, UV, IR, 1H NMR and mass spectral data. The synthesized compounds were screened for their in vitro growth inhibiting activity against different strains of bacteria and fungi viz., Staphylococcus aureus, Bacillus subtilis, Bacillus megaterium, Escherichia coli, Pseudomonas aeruginosa, Shigella dysenteriae, Candida albicans, Aspergillus niger and Aspergillus flavus were compared with the standard antibiotics such as chloramphenicol (50 μg/ml) and griseofulvin (50 μg/ml) using well agar diffusion technique. Compounds 3e, 3g, 3h and 3m exhibits highest antibacterial activity and compounds 3d, 3g and 3h showed better antifungal activity. The synthesized compounds (3a-o) were screened for their in vitro antiinflammatory activity against carrageenan-induced rat paw oedema. Compounds 3f and 3i were found to be most active compound of this series, which shows 46.42% and 50% inflammation inhibitory activity, whereas standard drug phenylbutazone exhibit 53.57% antiinflammatory activity at a dose of 50 mg/kg po. PMID:20390080

  20. MicroRNA-125b-5p inhibits proliferation and promotes adipogenic differentiation in 3T3-L1 preadipocytes.

    PubMed

    Ouyang, Dan; Ye, Yaqiong; Guo, Dongguang; Yu, Xiaofang; Chen, Jian; Qi, Junjie; Tan, Xiaotong; Zhang, Yuan; Ma, Yongjiang; Li, Yugu

    2015-05-01

    Previous evidence has indicated that the microRNA-125b (miR-125b) family plays important roles in the regulation of cancer cell growth, development, differentiation, and apoptosis. However, whether they contribute to the process of adipocyte differentiation remains unclear. In the present study, we revealed that the expression level of miR-125b-5p, a member of miR-125b family, was dramatically up-regulated during differentiation of 3T3-L1 preadipocyte into mature adipocyte. Supplement of miR-125b-5p into 3T3-L1 cells promoted adipogenic differentiation as evidenced by increased lipid droplets and mRNA levels of adipocyte-specific molecular markers, including peroxisome proliferators-activated receptor γ, CCAAT/enhancer-binding protein α, fatty acid-binding protein 4, and lipoprotein lipase, and by triglyceride accumulation. CCK-8 assay showed that miR-125b-5p supplementation significantly inhibited cell proliferation. Flow cytometry analysis showed that miR-125b-5p impaired G1/S phase transition as well as the mRNA and protein expression of G1/S-related genes, such as Cyclin D2, Cyclin D3, and CDK4. Nevertheless, it had no effect on apoptosis. Additionally, by target gene prediction, we demonstrated that smad4 may be a potential target of miR-125b-5p in mouse 3T3-L1 preadipocytes, accounting for some of miR-125b-5p's functions. Taken together, these data indicated that miR-125b-5p may serve as an important positive regulator in adipocyte differentiation, at least partially through down-regulating smad4.

  1. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2,7-Naphthalenedisulfonic acid,...

  2. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2,7-Naphthalenedisulfonic acid,...

  3. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2,7-Naphthalenedisulfonic acid,...

  4. 40 CFR 721.5262 - 2,7-Naphthalenedisulfonic acid, 5-[[4-chloro-6-[substituted] amino]-1,3,5-triazin-2-yl]amino]-4...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt... identified generically as 2,7-Naphthalenedisulfonic acid, 5- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2,7-Naphthalenedisulfonic acid,...

  5. Solid phase microextraction-high performance liquid chromatographic determination of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) in the presence of sodium dodecyl sulfate surfactant.

    PubMed

    Malik, Ashok Kumar; Rai, Parmod Kumar

    2008-07-01

    A simple and sensitive method has been developed using preconcentration technique solid phase microextraction (SPME) and analytical technique HPLC-UV for the determination of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) from the environmental samples. Aqueous solution of anionic surfactant SDS was used for the extraction of both nitramine high explosives, viz., HMX and RDX from soil samples which were subsequently sorbed on SPME fiber. The static desorption was carried out in the desorption chamber of the SPME-HPLC interface in the presence of mobile phase ACN/methanol/water (30:35:35) and the subsequent chromatographic analysis at a flow rate of 0.5 mL/min and detection at 230 nm. For this purpose, a C(18), 5 microm RP analytical column was used as a separation medium in this method. Several parameters relating to SPME, e.g., adsorption/desorption time, concentration of salt, stirring rate, etc., were optimized. The method was linear over the range of 20-400 ng/mL for HMX and RDX standards in the presence of surfactant in aqueous phase, respectively. The correlation coefficient (R(2)) for HMX and RDX are 0.9998 and 0.9982, respectively. With SPME, the detection limits (S/N = 3) in ng/mL are 0.05 and 0.1 for HMX and RDX, respectively in the presence of the SDS surfactant. The developed method has been applied successfully to the analysis of real environmental samples like bore well water, river water, and ground alluvial soil.

  6. Structural optimization and biological evaluation of 1,5-disubstituted pyrazole-3-carboxamines as potent inhibitors of human 5-lipoxygenase

    PubMed Central

    Zhou, Yu; Liu, Jun; Zheng, Mingyue; Zheng, Shuli; Jiang, Chunyi; Zhou, Xiaomei; Zhang, Dong; Zhao, Jihui; Ye, Deju; Zheng, Mingfang; Jiang, Hualiang; Liu, Dongxiang; Cheng, Jian; Liu, Hong

    2016-01-01

    Human 5-lipoxygenase (5-LOX) is a well-validated drug target and its inhibitors are potential drugs for treating leukotriene-related disorders. Our previous work on structural optimization of the hit compound 2 from our in-house collection identified two lead compounds, 3a and 3b, exhibiting a potent inhibitory profile against 5-LOX with IC50 values less than 1 µmol/L in cell-based assays. Here, we further optimized these compounds to prepare a class of novel pyrazole derivatives by opening the fused-ring system. Several new compounds exhibited more potent inhibitory activity than the lead compounds against 5-LOX. In particular, compound 4e not only suppressed lipopolysaccharide-induced inflammation in brain inflammatory cells and protected neurons from oxidative toxicity, but also significantly decreased infarct damage in a mouse model of cerebral ischemia. Molecular docking analysis further confirmed the consistency of our theoretical results and experimental data. In conclusion, the excellent in vitro and in vivo inhibitory activities of these compounds against 5-LOX suggested that these novel chemical structures have a promising therapeutic potential to treat leukotriene-related disorders. PMID:26904397

  7. 2-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-ylmeth­yl)isoindoline-1,3-dione

    PubMed Central

    Yunus, Uzma; Tahir, Mohammad Kalim; Bhatti, Moazzam Hussain; Yousaf, Naveeda; Helliwell, Madeleine

    2008-01-01

    The title compound, C11H9N5O2S, was synthesized from N-phthaloylglycine and thio­carbohydrazide by the fusion method. This is the first report of a triazole derivative of N-phthaloylglycine. The title compound exists in the thione form. The mol­ecule is non-planar, with a dihedral angle between the isoindoline ring system and the triazole ring system of 82.24 (5)°. The crystal structure is stabilized by inter­molecular hydrogen bonding linking the mol­ecules into a three-dimensional network. PMID:21201502

  8. Biological activity of novel N-substituted amides of endo-3-(3-methylthio-1,2,4-triazol-5-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid and N-substituted amides of 1-(5-methylthio-1,2,4-triazol-3-yl)cyclohexane-2-carboxylic acids.

    PubMed

    Pachuta-Stec, Anna; Kosikowska, Urszula; Chodkowska, Anna; Pitucha, Monika; Malm, Anna; Jagiełło-Wójtowicz, Ewa

    2012-01-01

    N-Substituted amides of endo-3-(3-methylthio-1,2,4-triazol-5-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid and 1-(5-methylthio-1,2,4-triazol-3-yl)cyclohexane-2-carboxylic acid were prepared by the condensation reaction of endo-S-methyl-N1-(bicyclo[2.2.1]hept-5-ene-2,3-dicarbonyl)isothiosemicarbazide and S-methyl-N1-(cyclohexane-2,3-dicarbonyl)isothiosemicarbazide with primary amines. The synthesized compounds were screened for their microbiological and pharmacological activities.

  9. National Ignition Facility sub-system design requirements integrated timing system SSDR 1.5.3

    SciTech Connect

    Wiedwald, J.; Van Aersau, P.; Bliss, E.

    1996-08-26

    This System Design Requirement document establishes the performance, design, development, and test requirements for the Integrated Timing System, WBS 1.5.3 which is part of the NIF Integrated Computer Control System (ICCS). The Integrated Timing System provides all temporally-critical hardware triggers to components and equipment in other NIF systems.

  10. The Self-Assembly Properties of a Benzene-1,3,5-tricarboxamide Derivative

    ERIC Educational Resources Information Center

    Stals, Patrick J. M.; Haveman, Jan F.; Palmans, Anja R. A.; Schenning, Albertus P. H. J.

    2009-01-01

    A series of experiments involving the synthesis and characterization of a benzene-1,3,5-tricarboxamide derivative and its self-assembly properties are reported. These laboratory experiments combine organic synthesis, self-assembly, and physical characterization and are designed for upper-level undergraduate students to introduce the topic of…

  11. 3. ALABAMA, PICKENS CO., COCHRANE RAILROAD BRIDGE AND FERRY 1.5 ...

    Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

    3. ALABAMA, PICKENS CO., COCHRANE RAILROAD BRIDGE AND FERRY 1.5 miles N. from Cochrane on Ala. route 17. Copy of photo by Jack Donnell, Columbus, Ms., 1927. West ferry landing ferry barge, andcar in foreground. Alabama, Tennessee & Northern (later Frisco) RR bridge in background. Sarcone Photography, Columbus, Ms. Sep 1978. - Bridges of the Upper Tombigbee River Valley, Cochrane, Pickens County, AL

  12. SUBCHRONIC TOXICITY OF 1,3,5-TRINITROBENZENE IN FISCHER 344 RATS

    EPA Science Inventory

    The subchronic toxicity of 1,3,5-trinitrobenzene (TNB) in male and female Fischer 344 rats was evaluated by feeding a powdered certified laboratory diet containing 0, 66.7, 400 and 800 mg TNB/kg diet for 90 days. The calculated average TNB intake was 4.29, 24.70, and 49.28 mg/kg...

  13. Crystal structure of 1-acetyl-3-(4-methylphenyl)-5-phenyl-4,5-dihydro-1 H-pyrazole

    NASA Astrophysics Data System (ADS)

    Bülbül, H.; Tinmaz, F.; Dege, N.; Özer İlhan, İ.; Sarıpınar, E.

    2014-12-01

    In the title compound, C18H18N2O, the whole molecule is not planar but the phenyl ring systems are planar individually. The central pyrazole ring system is twisted with puckering parameters Q = 0.1610(18) Å and φ = 82.2(6)°. The crystallographic structure is stabilized by C-H⋯N type intramolecular hydrogen bond, generating ring motif R(5).

  14. (3E,5E)-3,5-Bis(4-methyl-benzyl-idene)-1-[3-(piperidin-1-yl)propano-yl]piperidin-4-one.

    PubMed

    Kia, Yalda; Osman, Hasnah; Murugaiyah, Vikneswaran; Arshad, Suhana; Razak, Ibrahim Abdul

    2012-08-01

    In the title compound, C(29)H(34)N(2)O(2), the central piperidine ring adopts a half-chair conformation, whereas the terminal one adopts a chair conformation. The mean plane of the central piperidine ring [maximum deviation = 0.384 (2) Å] makes dihedral angles of 64.82 (13) and 17.55 (13)° with the benzene rings. In the crystal, mol-ecules are linked into a tape along the b axis via C-H⋯O inter-actions, generating R(2) (2)(20) and R(2) (1)(6) graph-set motifs. C-H⋯π inter-actions are observed between the tapes.

  15. In vitro and in vivo antiherpetic effects of (1R,2R)-1-(5'-methylful-3'-yl)propane-1,2,3-triol.

    PubMed

    Sasaki, Kohei; Hayashi, Kyoko; Matsuya, Yuji; Sugimoto, Kenji; Lee, Jung-Bum; Kurosaki, Fumiya; Hayashi, Toshimitsu

    2016-04-01

    In this study, we demonstrated the in vitro and in vivo antiherpetic activities of a stable furan derivative, (1R,2R)-1-(5'-methylful-3'-yl)propane-1,2,3-triol (MFPT), which had originally been isolated from Streptomyces sp. strain FV60. In the present study, we synthesized MFPT from (5-methylfuran-3-yl)methanol in 6 steps for use in the experiments. MFPT showed potent in vitro antiviral activities against two acyclovir (ACV)-sensitive (KOS and HF) strains and an ACV-resistant (A4-3) strain of herpes simplex virus type 1 (HSV-1) and an ACV-sensitive HSV type 2 (HSV-2) UW 268 strain, their selectivity indices ranging from 310 to 530. By intravaginal application of MFPT to mice, the virus yields decreased dose-dependently against the three strains of HSV-1 and HSV-2. When MFPT was applied at a dose of 1.0 mg/day, the lesion scores, as clinical signs manifested by viral infection, were extensively suppressed in HSV-1-infected mice, whereas the lesion scores in HSV-2-infected mice were not markedly decreased. Interestingly, MFPT exerted an inhibitory effect against ACV-resistant HSV-1 in mice to a similar degree as in ACV-sensitive HSV-1-infected mice. Therefore, the compound might have potential for developing a topical antiviral agent that could be also applied to the infections caused by ACV-resistant viruses.

  16. Fluorination of 1,2,3-, 1,2,4-, and 1,3,5-trihalobenzenes with potassium fluoride in dimethyl sulfone

    USGS Publications Warehouse

    Shiley, R.H.; Dickerson, D.R.; Finger, G.C.

    1972-01-01

    Three trifluorobenzenes were prepared by reaction of the corresponding trichlorobenzenes with potassium fluoride or pottassium fluoride-cesium fluoride mixtures in dimethyl sulfone. Molar yields were 12.8% for 1,2,3-, 8.3% for 1,2,4-, and 56.2% for 1,3,5-. Improved yields of the 1,2,3- (23.9%) and the 1,2,4- (34.0%) trifluorobenzenes were obtained from certain partially fluorinated intermediates. Several chlorofluorobenzene intermediates were obtained in goods yields by careful control of the reaction variables. The instability of the polyfluorobenzenes in the halogen-exchange reaction medium explains, in part, why only limited yields of the polyfluorobenzenes are obtained by using this method. ?? 1972.

  17. A new type of two-dimensional carbon crystal prepared from 1,3,5-trihydroxybenzene

    PubMed Central

    Du, Qi-Shi; Tang, Pei-Duo; Huang, Hua-Lin; Du, Fang-Li; Huang, Kai; Xie, Neng-Zhong; Long, Si-Yu; Li, Yan-Ming; Qiu, Jie-Shan; Huang, Ri-Bo

    2017-01-01

    A new two-dimensional (2D) carbon crystal, different from graphene, has been prepared from 1,3,5-trihydroxybenzene, consisting of 4-carbon and 6-carbon rings in 1:1 ratio, named 4–6 carbophene by authors, in which all carbon atoms possess sp2 hybrid orbitals with some distortion, forming an extensive conjugated π-bonding planar structure. The angles between the three σ-bonds of the carbon sp2 orbitals are roughly 120°, 90°, and 150°. Each of the three non-adjacent sides of a 6C-ring is shared with a 4C-ring; and each of the two opposite sides of a 4C-ring is shared with a 6C-ring. Dodecagonal holes with a diameter of approximate 5.8 Å are regularly located throughout the 2D carbon crystal. Even though the bond energies in 4–6 carbophene are weaker than those in the graphene, the new planar crystal is quite stable in ambient conditions. The 4–6 carbophene can be synthetized from 1,3,5-trihydroxybenzene or other benzene derivatives through dehydration and polymerization reactions, and may possess several possible patterns that form a family of 2D carbon crystals. A possible side reaction involving 1,3,5-trihydroxybenzene is also discussed, which may produce a carbon-oxygen two dimensional crystal. PMID:28094298

  18. A new type of two-dimensional carbon crystal prepared from 1,3,5-trihydroxybenzene

    NASA Astrophysics Data System (ADS)

    Du, Qi-Shi; Tang, Pei-Duo; Huang, Hua-Lin; Du, Fang-Li; Huang, Kai; Xie, Neng-Zhong; Long, Si-Yu; Li, Yan-Ming; Qiu, Jie-Shan; Huang, Ri-Bo

    2017-01-01

    A new two-dimensional (2D) carbon crystal, different from graphene, has been prepared from 1,3,5-trihydroxybenzene, consisting of 4-carbon and 6-carbon rings in 1:1 ratio, named 4–6 carbophene by authors, in which all carbon atoms possess sp2 hybrid orbitals with some distortion, forming an extensive conjugated π-bonding planar structure. The angles between the three σ-bonds of the carbon sp2 orbitals are roughly 120°, 90°, and 150°. Each of the three non-adjacent sides of a 6C-ring is shared with a 4C-ring; and each of the two opposite sides of a 4C-ring is shared with a 6C-ring. Dodecagonal holes with a diameter of approximate 5.8 Å are regularly located throughout the 2D carbon crystal. Even though the bond energies in 4–6 carbophene are weaker than those in the graphene, the new planar crystal is quite stable in ambient conditions. The 4–6 carbophene can be synthetized from 1,3,5-trihydroxybenzene or other benzene derivatives through dehydration and polymerization reactions, and may possess several possible patterns that form a family of 2D carbon crystals. A possible side reaction involving 1,3,5-trihydroxybenzene is also discussed, which may produce a carbon-oxygen two dimensional crystal.

  19. Structures of two precursors to organic charge-transfer salts: 1,3-dithiolo[4,5-b][1,4]dithlin-2-thione and 1,3-dithiolo[4.5-b] [1,4]dithilin-2-one

    SciTech Connect

    Beno, M.A.; Kini, A.M.; Williams, J.M.

    1990-09-01

    C{sub 5}H{sub 4}S{sub 4}O (1), M{sub r} = 208.343, monoclinic, P2{sub 1}/n, a = 6.664 (2), b = 16.535 (6), c = 7.281 (2) {angstrom}, {beta} = 97.84 (3), V = 794.8 (5) {angstrom}{sup 3}, Z = 4, D{sub x} = 1.741 Mg m{sup {minus}3}, {lambda} (MoK{alpha}) = 0.71073 {angstrom}, {mu} = 1.07 mm{sup {minus}1}, F(000) = 424, T = 298 K, R(F) = 0.048 for 2338 reflections. C{sub 5}H{sub 4}S{sub 5} (2), M{sub r} = 224.39, monoclinic, P2{sub 1}/n, a = 10.765 (2), b = 5.879 (2), c = 13.479 (2) {angstrom}, {beta} = 92.66 (2), V = 852.2 (4) {angstrom}{sup 3}, Z = 4, D{sub x} = 1.749 Mg m{sup {minus}3}, {lambda} (MoK{alpha}) = 0. 71073 {angstrom}, {mu} = 1.23 mm{sup {minus}1}, F(000) = 456, T = 298 K, R(F) = 0.059 for 2491 reflections. Structure determinations for intermediates 1 and 2 were undertaken as part of a qualitative theoretical study of the changes in the geometries of organic donor molecules which occur with charge transfer. Although the geometries of 1 and 2 are nearly identical, the packing of these molecules in the unit cells is quite different. The molecular packing patterns are undoubtedly related to differences in the C-H{hor_ellipsis}chalcogen interactions for the thio and keto substituents.

  20. Characterization of Hydrazinium 3,5-Dinitroamine-1,2,4-triazole

    NASA Astrophysics Data System (ADS)

    Cui, Kejian; Meng, Zihui; Xu, Zhibin; Xue, Min; Lin, Zhihui; Wang, Bozhou; Ge, Zhongxue; Qin, Guangmin

    2014-05-01

    The structure of hydrazinium 3,5-dinitroamine-1,2,4-triazole (HDNAT) was investigated with infrared (IR), mass spectrometry, 13C-NMR, scanning electron microscopy (SEM), and X-ray crystallography. The crystal density of HDNAT was determined as 1.91 g/cm3 using X-ray diffraction. The crystal belongs to a monoclinic system with the space group P2(1). The thermal decomposition process of HDNAT was investigated via thermogravimetry-differential thermal analysis (TG-DTA) at a heating rate of 10 K/min and differential scanning calorimetry (DSC) under nonisothermal conditions. The decomposition kinetic and thermodynamic parameters were obtained by the Kissinger and Ozawa method. HDNAT can be analyzed by using a C18 high-performance liquid chromatography (HPLC) column with water : acetonitrile : trifluoroacetic acid (97/3/0.1, v/v/v) as the mobile phase and a capacity factor of 1.33.

  1. Dichlorido(3,5-dimethyl-1H-pyrazole)[(3,5-dimethyl-1H-pyrazol-1-yl)(o-tol­yl)methanone]palladium(II)

    PubMed Central

    Nelana, Simphiwe M.; Kruger, Gert J.; Darkwa, James

    2008-01-01

    In the title compound, [PdCl2(C5H8N2)(C12H12N2O)], the Pd atom adopts a slightly distorted trans-PdCl2N2 square-planar arrangement. The different Pd—N bond lengths can be related to the the electron-withdrawing effect of the o-toluoyl group on the substituted pyrazole ligand. The complex crystallizes as centrosymmetric hydrogen-bonded dimers through N—H⋯Cl linkages. PMID:21200554

  2. Proton Relaxation in 1, 3, 5-Triamino-2, 4, 6-Trinitrobenzene (TATB).

    DTIC Science & Technology

    1980-06-16

    AD-AO? 209 NAVAL RESEARCH LAB WASHINGTON DC F/G 7/4 PROTON RELAXATION IN 1. 3, 5-TRIAMINO-2, 4. 6-TRINITROBENZENE C-ETC(Ul~JUN A0 A N GARROWAY , H A...TATB) 1 April - 31 September 1979 S. PERFORMING ORG. REPORT NUMBER 7. AUTHOR(a) S. CONTRACT OR GRANT NUMBER(@) A.N. Garroway and H.A. Resing DE-AP-03

  3. Spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB

    DOEpatents

    Harris, Betty W.

    1986-01-01

    A simple, sensitive and specific spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB, is described. Upon the application of the composition of matter of the present invention to samples containing in excess of 0.1 mg of this explosive, a bright orange color results. Interfering species such as TNT and Tetryl can be removed by first treating the sample with a solvent which does not dissolve much of the TATB, but readily dissolves these explosives.

  4. Spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB

    DOEpatents

    Harris, B.W.

    1984-11-29

    A simple, sensitive and specific spot test for 1,3,5-triamino-2,4,6-trinitrobenzene, TATB, is described. Upon the application of the composition of matter of the subject invention to samples containing in excess of 0.1 mg of this explosive, a bright orange color results. Interfering species such as TNT and Tetryl can be removed by first treating the sample with a solvent which does not dissolve the TATB, but readily dissolves these interfering explosives.

  5. Synthesis and biochemical evaluation of tritium-labeled 1-methyl-N-(8-methyl-8-azabicyclo(3. 2. 1)oct-3-yl)-1H-indazole-3-carboxa mide, a useful radioligand for 5HT3 receptors

    SciTech Connect

    Robertson, D.W.; Bloomquist, W.; Cohen, M.L.; Reid, L.R.; Schenck, K.; Wong, D.T. )

    1990-12-01

    The advent of potent, highly selective 5HT3 receptor antagonists has stimulated considerable interest in 5HT3 receptor mediated physiology and pharmacology. To permit detailed biochemical studies regarding interaction of the indazole class of serotonin (5HT) antagonists with 5HT3 receptors in multiple tissues, we synthesized 1-methyl-N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-1H-indazole- 3-carboxamide (LY278584, compound 9) in high specific activity, tritium-labeled form. This radioligand was selected as a synthetic target because of its potency as a 5HT3-receptor antagonist, its selectivity for this receptor viz a viz other 5HT-receptor subtypes, and the ability to readily incorporate three tritia via the indazole N-CH3 substituent. Alkylation of N-(8-methyl-8-azabicyclo(3.2.1)oct-3-yl)-1H-indazole-3-carboxamide (8) with sodium hydride and tritium-labeled iodomethane, followed by HPLC purification, resulted in (3H)-9 with a radiochemical purity of 99% and a specific activity of 80.5 Ci/mmol. This radioligand bound with high affinity to a single class of saturable recognition sites in membranes isolated from cerebral cortex of rat brain. The Kd was 0.69 nM and the Bmax was 16.9 fmol/mg of protein. The specific binding was excellent, and accounted for 83-93% of total binding at concentrations of 2 nM or less. The potencies of known 5HT3-receptor antagonists as inhibitors of (3H)-9 binding correlated well with their pharmacological receptor affinities as antagonists of 5HT-induced decreases in heart rate and contraction of guinea pig ileum, suggesting the central recognition site for this radioligand may be extremely similar to or identical with peripheral 5HT3 receptors.

  6. Design, Synthesis and Anti-Tubercular Activity of Novel 1, 4-Dihydropyrine-3, 5-Dicarboxamide Containing 4(5)-Chloro-2-Ethyl- 5(4)-Imidazolyl Moiety

    PubMed Central

    Iman, Maryam; Davood, Asghar; Lotfinia, Mahboubeh; Dehqani, Golnoush; Sardari, Soroush; Azerang, Parisa; Amini, Mohsen

    2016-01-01

    Current researches have showed that N3, N5-diaryl-2, 6-dimethyl -1, 4-dihydropyrine-3, 5- dicarboxamide analogues demonstrate notable anti-tubercular activity. In this study, Hantzsch condensation was used to design and synthesize new analogues of dihydropyridine (DHP). Different diary carboxamides were inserted at positions 3 and 5 of the DHP ring. 4(5)-chloro-2-ethyl-5(4)-imidazolyl moiety was considered at position 4 of the DHP ring. The structures of prepared ligands were characterized using TLC followed by FT-IR, elemental analysis, Mass and proton NMR. Results of anti-tubercular activity have indicated all the prepared ligands 3a-f inhibit the mycobacterium tuberculosis growth and the most potent compounds were 3c (3,4-Cl) and 3b (4-Cl). The in-vitro obtained data are agreement with our computational predictions in terms of partial atomic charge of carbonyl moieties at the positions 3 and 5 of dihydropyridine ring and the logP of the molecules. PMID:28243275

  7. An assessment of RELAP5 MOD3.1.1 condensation heat transfer modeling with GIRAFFE heat transfer tests

    SciTech Connect

    Boyer, B.D.; Parlatan, Y.; Slovik, G.C.

    1995-09-01

    RELAP5 MOD3.1.1 is being used to simulate Loss of Coolant Accidents (LOCA) for the Simplified Boiling Water Reactor (SBWR) being proposed by General Electric (GE). One of the major components associated with the SBWR is the Passive Containment Cooling System (PCCS) which provides the long-term heat sink to reject decay heat. The RELAP5 MOD3.1.1 code is being assessed for its ability to represent accurately the PCCS. Data from the Phase 1, Step 1 Heat Transfer Tests performed at Toshiba`s Gravity-Driven Integral Full-Height Test for Passive Heat Removal (GIRAFFE) facility will be used for assessing the ability of RELAP5 to model condensation in the presence of noncondensables. The RELAP5 MOD3.1.1 condensation model uses the University of California at Berkeley (UCB) correlation developed by Vierow and Schrock. The RELAP5 code uses this heat transfer coefficient with the gas velocity effect multiplier being limited to 2. This heat transfer option was used to analyze the condensation heat transfer in the GIRAFFE PCCS heat exchanger tubes in the Phase 1, Step 1 Heat Transfer Tests which were at a pressure of 3 bar and had a range of nitrogen partial pressure fractions from 0.0 to 0.10. The results of a set of RELAP5 calculations at these conditions were compared with the GIRAFFE data. The effects of PCCS cell noding on the heat transfer process were also studied. The UCB correlation, as implemented in RELAP5, predicted the heat transfer to {plus_minus}5% of the data with a three--node model. The three-node model has a large cell in the entrance region which smeared out the entrance effects on the heat transfer, which tend to overpredict the condensation. Hence, the UCB correlation predicts condensation heat transfer correlation implemented in the code must be removed to allow for accurate calculations with smaller cell sizes.

  8. ETHYLENE-INSENSITIVE5 encodes a 5'-->3' exoribonuclease required for regulation of the EIN3-targeting F-box proteins EBF1/2.

    PubMed

    Olmedo, Gabriela; Guo, Hongwei; Gregory, Brian D; Nourizadeh, Saeid D; Aguilar-Henonin, Laura; Li, Hongjiang; An, Fengying; Guzman, Plinio; Ecker, Joseph R

    2006-09-05

    Ethylene is a gaseous plant growth regulator that controls a multitude of developmental and stress responses. Recently, the levels of Arabidopsis EIN3 protein, a key transcription factor mediating ethylene-regulated gene expression, have been demonstrated to increase in response to the presence of ethylene gas. Furthermore, in the absence of ethylene, EIN3 is quickly degraded through a ubiquitin/proteasome pathway mediated by two F-box proteins, EBF1 and EBF2. Here we report the identification of ETHYLENE-INSENSITIVE5 as the 5'-->3' exoribonuclease XRN4. Specifically, we demonstrate that EIN5 is a component of the ethylene signal transduction cascade acting downstream of CTR1 that is required for ethylene-mediated gene expression changes. Furthermore, we find that the ethylene insensitivity of ein5 mutant plants is a consequence of the over-accumulation of EBF1 and EBF2 mRNAs resulting in the under-accumulation of EIN3 even in the presence of ethylene gas. Together, our results suggest that the role of EIN5 in ethylene perception is to antagonize the negative feedback regulation on EIN3 by promoting EBF1 and EBF2 mRNA decay, which consequently allows the accumulation of EIN3 protein to trigger the ethylene response.

  9. Basal and 3,3',4,4',5-pentachlorobiphenyl-induced expression of cytochrome P450 1A, 1B and 1C genes in zebrafish

    SciTech Connect

    Joensson, Maria E. . E-mail: mjonsson@whoi.edu; Orrego, Rodrigo; Woodin, Bruce R.; Goldstone, Jared V.; Stegeman, John J.

    2007-05-15

    The cytochrome P4501C (CYP1C) gene subfamily was recently discovered in fish, and zebrafish (Danio rerio) CYP1C1 transcript has been cloned. Here we cloned the paralogous CYP1C2, showing that the amino acid sequence is 78% identical to CYP1C1, and examined gene structure and expression of CYP1A, CYP1B1, CYP1C1, and CYP1C2. Xenobiotic response elements were observed upstream of the coding regions in all four genes. Zebrafish adults and embryos were exposed (24 h) to 100 nM 3,3',4,4',5-polychlorinated biphenyl (PCB126) or 20 ppm acetone and subsequently held in clean water for 24 h (adults) or 48 h (embryos). All adult organs examined (eye, gill, heart, liver, kidney, brain, gut, and gonads) and embryos showed basal expression of the four genes. CYP1A was most strongly expressed in liver, whereas CYP1B1, CYP1C1, and CYP1C2 were most strongly expressed in heart and eye. CYP1B1 and the CYP1C genes showed an expression pattern similar to one another and to mammalian CYP1B1. In embryos CYP1C1 and CYP1C2 tended to have a higher basal expression than CYP1A and CYP1B1. PCB126 induced CYP1A in all organs, and CYP1B1 and CYP1C1 in all organs except gonads, or gonads and brain, respectively. CYP1C2 induction was significant only in the liver. However, in embryos all four genes were induced strongly by PCB126. The results are consistent with CYP1C1 and CYP1C2, as well as CYP1A and CYP1B1, being regulated by the aryl hydrocarbon receptor. While CYP1A may have a protective role against AHR agonists in liver and gut, CYP1B1, CYP1C1, and CYP1C2 may also play endogenous roles in eye and heart and possibly other organs, as well as during development.

  10. Molecular dynamics simulations of melting of perfect crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine

    NASA Astrophysics Data System (ADS)

    Zheng, Lianqing; Thompson, Donald L.

    2006-08-01

    The melting mechanism of superheated perfect crystalline hexahydro-1,3,5-trinitro-1,3,5-s-triazine (α-RDX) has been investigated using molecular dynamics simulations with the fully flexible force field developed by Smith and Bharadwaj [J. Phys. Chem. B 103, 3570 (1999)]. Sequential 50ps equilibration simulations of the constant stress-constant temperature ensemble were performed at 10K intervals over the range of 300-650K, corresponding to a heating rate of 2.0×1011K/s. A solid-solid phase transition is observed between 480 and 490K, followed by melting, which occurs between 500 and 510K. The solid-solid phase transition, both displacive and rotational, is characterized by an abrupt decrease in the lengths of the unit cell edges a and b and an increase of the length of edge c. The molecular conformation in the new phase is AAE, although the axial nitro groups have different changes: one shift is more axial and the other is more equatorial. Phases other than α-RDX have been observed experimentally, however, there are insufficient data for comparisons to ascertain that the new phase observed here corresponds to a real phase. At the high heating rate (2.0×1011K /s) used in the simulations, the melted RDX reaches full orientational disorder at about 540K and translational freedom at around 580K. If the simulation at the melting temperature (510K) is run sufficiently long complete rotational freedom is achieved in a few hundreds of picoseconds, while complete translational freedom requires much longer. These results show that given a sufficiently high heating rate, the system can exist for significant periods of time in a near-liquid state in which the molecules are not as free to rotate and diffuse as in the true liquid state. The bond lengths and bond angles undergo little change upon melting, while there are significant changes in the dihedral angles. The molecular conformation of RDX changes from AAE to EEE upon melting. The ramification of this for formulating

  11. High-Pressure Studies of 1,3,5,7-Cyclooctatetraene: Experiment and Theory

    SciTech Connect

    Tkachev, Sergey N.; Pravica, Michael; Kim, Eunja; Romano, Edward; Weck, Philippe F.

    2008-11-12

    High-pressure studies of 1,3,5,7-cyclooctatetraene have been performed by using Raman spectroscopy up to 16 GPa and compared with complementary density functional calculations. Angular-dispersive X-ray diffraction studies were also performed in the solid state at elevated pressure. The lattice constants of solid 1,3,5,7-cyclooctatetraene obtained from the X-ray diffraction pattern taken at 3.8 GPa and room temperature are in good agreement with theoretical results. At least two phase transitions were observed during pressure increase followed by the loss of long-range crystallographic order, which was also associated with a strong pressure-induced luminescence that allowed estimation of band gap alterations with pressure.

  12. Thermally stable compositions including 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt

    DOEpatents

    Hiskey, Michael A.; Huynh, My Hang

    2010-01-26

    An explosive formulation including 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt and a high temperature binder is disclosed together with a process of preparing 2,4,8,10-tetranitro-5H-pyrido[3',2':4,5][1,2,3]triazolo[1,2-a]benzotriazo- l-6-ium, inner salt.

  13. Phase diagram for Bi1-xCaxMnO3 (x < 0.5)

    NASA Astrophysics Data System (ADS)

    Qin, Yuhai; Tyson, Trevor; Cheong, Sang-Wook; Xu, Xiaonong

    2007-03-01

    The multiferroic BiMnO3 system, in which ferroelectronic and ferromagnetic orders can coexist, has attracted much research work in the past years for its potential technological applications. For the more general system Bi1-xCaxMnO3, the phase diagram for the Ca rich region (x > 0.4) has been established [1]. In order to understand the multiferroic behavior near the x=0 system, the hole-doped region (05) was investigated. We have completed the magnetic, transport, and structural phase diagram of Bi1-xCaxMnO3, by performing detailed structural (XRD and XAFS), magnetization (ZFC/FC) and electrical measurements on Bi1-xCaxMnO3 (05), showing the transition form the highly distorted monoclinic phase to the orthorhombic phase. This work is supported by NSF DMR-0512196. [1] H. Woo, T. A. Tyson, M. Croft, S. W. Cheong, and J. C. Woicik, Physical Review B: Condensed Matter and Materials Physics 63, 134412/1 (2001).

  14. Total (1)H NMR assignment of 3β-acetoxypregna-5,16-dien-20-one.

    PubMed

    Becerra-Martinez, Elvia; Ramírez-Gualito, Karla E; Pérez-Hernández, Nury; Joseph-Nathan, Pedro

    2015-12-01

    This work describes the total and unambiguous assignment of the 750 MHz (1)H NMR spectrum of 3β-acetoxypregna-5,16-dien-20-one or 16-DPA (1), the well-known intermediate utilized in the synthesis of biological important commercial steroids. The task was accomplished by extracting the coupling constant values in the overlapped spectrum region by HSQC, and using these values in the (1)H iterative full spin analysis integrated in the PERCH NMR software. Comparison of the experimental vicinal coupling constants of 1 with the values calculated using Altona provides an excellent correlation. The same procedure, when applied to the published data of progesterone (2) and testosterone (3), afforded an acceptable correlation for 2 and a poor correlation for 3. In the last case, this suggested the reassignment of all four vicinal coupling constants for the methylene signals at the C-15 and C-16 positions, demonstrating the utility of this methodology.

  15. Synthesis, spectroscopy, and quantum-chemical calculations on 1-substituted phenyl-3,5-diphenylformazans.

    PubMed

    Tezcan, Habibe; Tokay, Nesrin

    2010-01-01

    In this study 1-substituted phenyl-3,5-diphenylformazans were synthesized from benzaldehyde-N-phenylhydrazone and appropriate phenyldiazonium salts having CH(3), Br, and Cl at the o-, m-, and p-positions of 1-phenyl ring. Their structures were determined by infrared and ultraviolet-visible spectra. Bathochromic effect in accordance with the electron-donating effect of CH(3), Br, and Cl group and its magnitude were dependent upon type and position of substituent on the ring. The ground-state geometries and absorption wavelengths for 1-phenyl substituted formazans were studied with density functional theory and time-dependent density functional theory. The calculations were carried out by using PBE1PBE functional with 6-311G(2d,2p) basis set for lambda(max) of the UV-vis spectra for the studied formazans. A good agreement was obtained between the experimental and computed values.

  16. Bis(5-amino-3-carb­oxy-1H-1,2,4-triazol-4-ium) dihydrogenphosphate nitrate 5-amino-1H-1,2,4-triazol-4-ium-3-carboxyl­ate

    PubMed Central

    Berrah, Fadila; Bouchene, Rafika; Bouacida, Sofiane; Daran, Jean-Claude

    2012-01-01

    In the title compound, 2C3H5N4O2 +·H2PO4 −·NO3 −·C3H4N4O2, three independent 5-amino-1H-1,2,4-triazol-3-carb­oxy­lic acid moieties are observed. Two are in the form of cations, while the third is in the zwitterionic form. The triazole rings in the two cations are almost coplanar, making an angle of 4.11 (7)°. Layers parallel to the (20-1) plane, resulting from hydrogen bonding of the organic mol­ecules and the nitrate anions, are linked via H2PO4 − infinite zigzag chains running parallel to the c axis. The crystal studied was an inversion twin, with refined components of 0.33 (7) and 0.67 (7). PMID:22590233

  17. 11H-Pyrido[3',2':4,5]pyrrolo[3,2-c]cinnoline and pyrido[3',2':4,5]pyrrolo[1,2-c][1,2,3]benzotriazine: two new ring systems with antitumor activity.

    PubMed

    Parrino, Barbara; Carbone, Anna; Muscarella, Marina; Spanò, Virginia; Montalbano, Alessandra; Barraja, Paola; Salvador, Alessia; Vedaldi, Daniela; Cirrincione, Girolamo; Diana, Patrizia

    2014-11-26

    Derivatives of new ring systems 11H-pyrido[3',2':4,5]pyrrolo[3,2-c]cinnoline and pyrido[3',2':4,5]pyrrolo[1,2-c][1,2,3]benzotriazine have been prepared from the key intermediates 2-(1H-pyrrolo[2,3-b]pyridin-2-yl)anilines in excellent yields (94-99%) and screened by the National Cancer Institute (Bethesda, MD) on about 60 human tumor cell lines derived from nine cancer cell types. The tested compounds exhibited antiproliferative activity against all the human cell lines, showing comparable MG_MID (mean graph midpoint) values in the range of 0.74-1.15 μM. A particular efficacy was observed against the leukemia subpanel (GI50 = 0.73-0.0090 μM). Flow cytometric analysis of the cell cycle demonstrated an increase in the percentage of cells in the G2/M phase. The compounds caused apoptosis of the cells, mitochondrial depolarization, generation of reactive oxygen species, and activation of caspase-3, caspase-8, and caspase-9. Moreover, they acted as topoisomerase I inhibitors.

  18. Surfactant media to grow new crystalline cobalt 1,3,5-benzenetricarboxylate metal-organic frameworks.

    PubMed

    Lu, Hai-Sheng; Bai, Linlu; Xiong, Wei-Wei; Li, Peizhou; Ding, Junfeng; Zhang, Guodong; Wu, Tom; Zhao, Yanli; Lee, Jong-Min; Yang, Yanhui; Geng, Baoyou; Zhang, Qichun

    2014-08-18

    In this report, three new metal-organic frameworks (MOFs), [Co33-OH)(HBTC)(BTC)2Co(HBTC)]·(HTEA)3·H2O (NTU-Z30), [Co(BTC)]·HTEA·H2O (NTU-Z31), [Co3(BTC)4]·(HTEA)4 (NTU-Z32), where H3BTC = 1,3,5-benzenetricarboxylic acid, TEA = triethylamine, and NTU = Nanyang Technological University, have been successfully synthesized under surfactant media and have been carefully characterized by single-crystal X-ray diffraction, powder X-ray diffraction, thermogravimetric analysis, and IR spectromtry. NTU-Z30 has an unusual trimeric [Co33-OH)(COO)7] secondary building unit (SBU), which is different from the well-known trimeric [Co3O(COO)6] SBU. The topology studies indicate that NTU-Z30 and NTU-Z32 possess two new topologies, 3,3,6,7-c net and 2,8-c net, respectively, while NTU-Z31 has a known topology rtl type (3,6-c net). Magnetic analyses show that all three materials have weak antiferromagnetic behavior. Furthermore, NTU-Z30 has been selected as the heterogeneous catalyst for the aerobic epoxidation of alkene, and our results show that this material exhibits excellent catalytic activity as well as good stability. Our success in growing new crystalline cobalt 1,3,5-benzenetricarboxylate MOFs under surfactant media could pave a new road to preparing new diverse crystalline inorganic materials through a surfactant-thermal method.

  19. 2-Methyl-sulfanyl-5,6-dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxin-2-ium tetra-fluoro-borate.

    PubMed

    Zhou, Guoquan; Chen, Xinzhi

    2012-04-01

    The title compound, C(6)H(7)O(2)S(3) (+)·BF(4) (-), consists of a planar 2-thioxo-1,3-dithiol-4,5-yl unit [maximum deviation from the ring plane = 0.020 (3) Å], with an ethyl-enedi-oxy group fused at the 4,5-positions; the ethyl-enedi-oxy C atoms are disordered over two positions with site-occupancy factors of 0.5. The 1,4-dioxine ring has a twist-chair conformation. Weak cation-anion S⋯F inter-actions [3.022 (4)-3.095 (4) Å] and an S⋯O [3.247 (4) Å] inter-action are present.

  20. Regulation of histamine- and UTP-induced increases in Ins(1,4,5)P3, Ins (1,3,4,5)P4 and Ca2+ by cyclic AMP in DDT1 MF-2 cells.

    PubMed

    Sipma, H; Duin, M; Hoiting, B; den Hertog, A; Nelemans, A

    1995-01-01

    1. Stimulation of P2U-purinoceptors with UTP or histamine H1-receptors with histamine gave rise to the formation of inositol 1,4,5-trisphosphate (Ins(1,4,5)P3) and inositol 1,3,4,5-tetrakisphosphate (Ins(1,3,4,5)P4) in DDT1 MF-2 smooth muscle cells. 2. Stimulation of P2U-purinoceptors or histamine H1-receptors caused an increase in cytoplasmic Ca2+, consisting of an initial peak, representing the release of Ca2+ from internal stores and a sustained phase representing Ca2+ influx. 3. The P2U-purinoceptor-mediated Ca(2+)-entry mechanism was more sensitive to UTP than Ca(2+)-mobilization (EC50: 3.3 microM +/- 0.4 microM vs 55.1 microM +/- 9.2 microM), in contrast to these processes activated by histamine H1-receptors (EC50: 5.8 microM +/- 0.6 microM vs 3.1 microM +/- 0.5 microM). 4. Pre-stimulation of cells with several adenosine 3':5'-cyclic monophosphate (cyclic AMP) elevating agents, reduced the histamine H1-receptor-mediated formation of Ins(1,4,5)P3 and Ins(1,3,4,5)P4. Forskolin completely inhibited Ins(1,4,5)P3 formation (IC50: 158 +/- 24 nM) whereas Ins(1,3,4,5)P4 formation was inhibited by only 45% (IC50: 173 +/- 16 nM). The P2U-purinoceptor-mediated production of these inositol phosphates was not affected by cyclic AMP. 5. Forskolin and isoprenaline reduced the histamine-induced increase in cytoplasmic Ca2+, as measured in Ca2+ containing medium and in nominally Ca(2+)-free medium but did not change the UTP-induced increase in cytoplasmic Ca2+. 6. These results clearly demonstrate that cyclic AMP differentially regulates components of the histamine induced phospholipase C signal transduction pathway. Furthermore, cyclic AMP does not affect the phospholipase C pathway activated by stimulation of P2U-purinoceptors in DDT1 MF-2 cells.

  1. (Z)-5-(3,4,5-Tri-meth-oxy-styr-yl)-2,3-di-hydro-thieno[3,4-b][1,4]dioxine.

    PubMed

    Liu, Yu-Tao; Chu, Gang

    2014-04-01

    In the title compound, C17H18O5S, an analogue of the potent anti-cancer agent combretastatin A-4, the alkene C=C bond has a cis conformation and the C-C=C-C torsion angle is 9.0 (3)°. The dihedral angle between the benzene and thio-phene rings is 54.07 (4)°. The dioxene ring adopts a half-chair conformation, with the C atoms of the methyl-ene groups displaced by -0.325 (2) and 0.341 (3) Å from the plane of the other atoms. The C atoms of the two meta-meth-oxy groups are close to being coplanar with their attached benzene ring [displacements = -0.025 (2) and -0.196 (2) Å], whereas the C atom of the para-meth-oxy group is significantly displaced [by -1.107 (2) Å]. In the crystal, C-H⋯O hydrogen bonds link the mol-ecules into [0-11] chains, which feature two different types of R 2 (2)(6) loops.

  2. Hydrogen in polar intermetallics: Syntheses and structures of the ternary Ca5Bi3D0.93, Yb5Bi3Hx, and Sm5Bi3H~1 by powder neutron or single crystal X-ray diffraction

    SciTech Connect

    Leon-Escamilla, E. Alejandro; Dervenagas, Panagiotis; Stasis, Constantine; Corbett, John D.

    2010-01-01

    The syntheses of the title compounds are described in detail. Structural characterizations from refinements of single crystal X-ray diffraction data for Yb{sub 5}Bi{sub 3}H{sub x} and Sm{sub 5}Bi{sub 3}H{sub 1} and of powder neutron diffraction data for Ca{sub 5}Bi{sub 3}D{sub 0.93(3)} are reported. These confirm that all three crystallize with the heavy atom structure type of {beta}-Yb{sub 5}Sb{sub 3}, and the third gives the first proof that the deuterium lies in the center of nominal calcium tetrahedra, isostructural with the Ca{sub 5}Sb{sub 3}F-type structure. These Ca and Yb phases are particularly stable with respect to dissociation to Mn{sub 5}Si{sub 3}-type product plus H{sub 2}. Some contradictions in the literature regarding Yb{sub 5}Sb{sub 3} and Yb{sub 5}Sb{sub 3}H{sub x} phases are considered in terms of adventitious hydrogen impurities that are generated during reactions in fused silica containers at elevated temperatures.

  3. Reactions of 1,3-Dibromo-1,1-difluoro Compounds with 1,8-Diazabicyclo[5.4.0]undec-7-ene.

    PubMed

    Elsheimer, Seth; Foti, Christopher J.; Bartberger, Michael D.

    1996-09-06

    Difluorodienes result from the double dehydrobromination of 4-aryl-1,3-dibromo-1,1-difluorobutanes with DBU. Attempted syntheses of analogous 4-alkyl or 4-alkoxy dienes yield monoelimination products under mild conditions and unexpected trifluoro compounds under more vigorous conditions. 4-Aryl-1,1-difluoro-1,3-butadienes react rapidly with 4-phenyl-1,2,4-triazoline-3,5-dione in Diels-Alder reactions, but these dienes are unreactive toward several other electron-deficient and electron-rich dienophiles.

  4. Effects of 5-Amyno-4-(1,3-benzothyazol-2-yn)-1-(3-methoxyphenyl)-1,2-dihydro-3H-pyrrol-3-one Intake on Digestive System in a Rat Model of Colon Cancer

    PubMed Central

    Kuznietsova, Halyna M.; Luzhenetska, Valentyna K.; Kotlyar, Iryna P.; Rybalchenko, Volodymyr K.

    2015-01-01

    Introduction. Pyrrol derivate 5-amyno-4-(1,3-benzothyazol-2-yn)-1-(3-methoxyphenyl)-1,2-dihydro-3H-pyrrol-3-one (D1) has shown antiproliferative activities in vitro, so investigation of the impact of D1 intake on gut organs in rats that experienced colon cancer seems to be necessary. Materials and Methods. D1 at the dose of 2.3 mg/kg was administered per os daily for 27 (from the 1st day of experiment) or 7 (from the 21st week of experiment) weeks to rats that experienced 1,2-dimethylhydrazine (DMH)-induced colon cancer for 20 weeks. 5-Fluorouracil (5FU) was chosen as reference drug and was administered intraperitoneally weekly for 7 weeks (from the 21st week of experiment) at the dose of 45 mg/kg. Results. Antitumor activity of D1 comparable with the 5FU one against DMH-induced colon cancer in rats was observed (decrease of tumor number and tumor total area up to 46%). D1 attenuated the inflammation of colon, gastric and jejunal mucosa, and the liver, caused by DMH, unlike 5FU, aggravating the latter. In addition, D1 partially normalized mucosa morphometric parameters suggesting its functional restore. Conclusions. D1 possesses, comparable with 5-fluorouracil antitumor efficacy, less damaging effects on the tissues beyond cancerous areas and contributes to partial morphological and functional gut organs recovery. PMID:26504896

  5. Application of RELAP5/MOD3.1 code to the LOFT test L3-6

    SciTech Connect

    Pylev, S.S.; Roginskaja, V.L.

    1998-02-01

    A calculation of LOFT Experiment L3-6, a small break equivalent to a 4-in diameter rupture in the cold leg of a four-loop commercial pressurized water reactor, has been performed to help validate RELAP5/MOD3.1 for this application. The version of the code to be used is SCDAP/RELAP5/MOD3.1.8d0. Three calculations were carried out in order to study the sensitivity to change break nozzle superheated discharge coefficient. Conducted comparative analysis of the LOFT L3-6 experiment shows on the whole a reasonable agreement between calculated data. Some discrepancies in the system pressure do not distort a picture of the transient. 6 refs.

  6. Effectiveness of 1-bromo-3-chloro-5,5-dimethylhydantoin against Legionella pneumophila in a cooling tower.

    PubMed Central

    Fliermans, C B; Harvey, R S

    1984-01-01

    Cooling towers are considered to be man-made amplifiers of Legionella spp. Thus, the proper maintenance and choice of biocides is important. The only biocidal measure that has thus far been shown to be effective in field tests is the judicious use of chlorination. Perturbation studies with 1-bromo-3-chloro-5, 5-dimethylhydantoin (Bromicide; Great Lakes Chemical Corp., West Lafayette, Ind.) (BCD) were conducted on an industrial cooling tower shown to contain Legionella pneumophila. At the concentrations recommended by the manufacturer, neither the density nor the activity of L. pneumophila was affected. At comcentrations greater than 2.0 ppm (2.0 micorgram/ml) free of residual, BCD was not effective in reducing L. pneumophila to source water concentrations, nor was it effective in reducing the 2-p-iodophenyl-3-p-nitrophenyl-5-phenyl tetrazolium chloride activity of the bacterium in situ. The data indicate that at concentrations up to 2.0 ppm, BCD is not effective in these tower studies. PMID:6742844

  7. Energetics and chemical bonding of the 1,3,5-tridehydrobenzene triradical and its protonated form

    NASA Astrophysics Data System (ADS)

    Nguyen, Hue Minh Thi; Höltzl, Tibor; Gopakumar, G.; Veszprémi, Tamás; Peeters, Jozef; Nguyen, Minh Tho

    2005-09-01

    Quantum chemical calculations were applied to investigate the electronic structure of the parent 1,3,5-tridehydrobenzene triradical (C 6H 3, TDB) and its anion (C6H3-), cation (C6H3+) and protonated form (C6H4+). Our results obtained using the state-averaged complete active space self-consistent-field (CASSCF) followed by second-order multi-state multi-configuration perturbation theory, MS-CASPT2, and MRMP2 in conjunction with the large ANO-L and 6-311++G(3df,2p) basis set, confirm and reveal the followings: (i) TDB has a doublet 2A 1 ground state with a 4B 2- 2A 1 energy gap of 29 kcal/mol, (ii) the ground state of the C6H3- anion in the triplet 3B 2 being 4 kcal/mol below the 1A 1 state. (iii) the electron affinity (EA), ionization energy (IE) and proton affinity (PA) are computed to be: EA = 1.6 eV, IE = 7.2 eV, PA = 227 kcal/mol using UB3LYP/6-311++G(3df,2p) + ZPE; standard heat of formation Δ Hf(298 K, 1 atm) (TDB) = 179 ± 2 kcal/mol was calculated with CBS-QB3 method. An atoms-in-molecules (AIM) analysis of the structure reveals that the topology of the electron density is similar in all compounds: hydrogens connect to a six-membered ring, except for the case of the 2A 2 state of C6H4+ (MBZ +) which is bicyclic with fused five- and three-membered rings. Properties of the chemical bonds were characterized with Electron Localization Function (ELF) analysis, as well as Wiberg indices, Laplacian and spin density maps. We found that the radicals form separate monosynaptic basins on the ELF space, however its pair character remains high. In the 2A 1 state of TDB, the radical center is mainly localized on the C1 atom, while in the 2B 2 state it is equally distributed between the C3 and C5 atoms and, due to the symmetry, in the 4B 2 state the C1, C2 and C3 atoms have the same radical character. There is no C3-C5 bond in the 2A 1 state of TDB, but the interaction between these atoms is strong. The ground state of cation C6H3+ (DHP), 1A 1, is not a diradical and has

  8. One-, two-, and three-dimensional arrays of Eu3+-4,4,5,5,5-pentafluoro-1-(naphthalen-2-yl)pentane-1,3-dione complexes: synthesis, crystal structure and photophysical properties.

    PubMed

    Ambili Raj, D B; Biju, S; Reddy, M L P

    2008-09-15

    A novel beta-diketone, 4,4,5,5,5-pentafluoro-1-(naphthalen-2-yl)pentane-1,3-dione (HPFNP), which contains polyfluorinated alkyl group, as well as the long conjugated naphthyl group, has been used for the synthesis of a series of new tris(beta-diketonate)europium(III) complexes of the general formula Eu(PFNP)3 x L [where L = H2O, 2,2'-bipyridine (bpy), 1,10-phenanthroline (phen), 4,7-diphenyl-1,10-phenanthroline (bath)] and characterized by various spectroscopic techniques. The single-crystal X-ray diffraction analysis of Eu(PFNP) 3.bpy revealed that the complex is mononuclear, the central Eu(3+) ion is coordinated by six oxygen atoms furnished by three beta-diketonate ligands, and two nitrogen atoms from a bidentate bipyridyl ligand, in an overall distorted square prismatic geometry. Further, analysis of the X-ray crystal data of the above complex also revealed interesting 1D, 2D, and 3D networks based on intra- and intermolecular hydrogen bonds. The room-temperature PL spectra of the complexes are composed of typical Eu(3+) red emissions, assigned to transitions between the first excited state ((5)D0) and the multiplet ((7)F(0-4)). The results demonstrate that the substitution of solvent molecules by bidentate nitrogen ligands in Eu(PFNP)3 x H2O x EtOH greatly enhances the quantum yields and lifetime values.

  9. Complexation of mercury(II) with 1-Phenyl-2,3-dimethylpyrazoline-5-thione in 0.1 mol/L HNO3 at 273-338 K

    NASA Astrophysics Data System (ADS)

    Beknazarova, N. S.; Shoalifov, Dzh. O.; Amindzhanov, A. A.; Safarmamadov, S. M.

    2016-12-01

    The complexation of mercury(II) with 1-phenyl-2,3-dimethylpyrazoline-5-thione is studied by means of potentiometry in 0.1 mol/L HNO3 at 273-338 K. The composition of the complexes is determined and their stepwise stability constants are calculated. A pattern is found in altering the stepwise stability constants as the temperature and number of attached 1-phenyl-2,3-dimethylpyrazoline-5-thione molecules rise.

  10. A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide.

    PubMed

    Ravi, Pasupala; Tewari, Surya P

    2013-06-01

    We report herein the structure and explosive properties of the possible isomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide computed from the B3LYP/aug-cc-pVDZ level. The optimized structures, vibrational frequencies and thermodynamic values for triazol-5-one-N-oxides were obtained in the ground state. Several designed compounds have densities varying from 2.103 to 2.177 g/cm(3). The detonation properties were evaluated by the Kamlet-Jacob equations based on the predicted density and the calculated heat of explosion. The detonation properties of triazol-5-one-N-oxides (D 9.87 to 10.11 km s(-1) and P 48.95 to 50.61 GPa) appear to be promising compared with those of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (D 9.20 km s(-1), P 42.0 Gpa) and octanitrocubane (D 9.90 km s(-1), P 48.45 GPa). The substitution of secondary amino hydrogen of the triazole ring by amino group shows better impact sensitivity/or stability however the model compounds seem to be highly sensitive.

  11. Alum Catalyzed Simple, Efficient, and Green Synthesis of 2-[3-Amino-5-methyl-5-(pyridin-3-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic Acid Derivatives in Aqueous Media

    PubMed Central

    Sachdeva, Harshita; Dwivedi, Diksha; Saroj, Rekha

    2013-01-01

    Alum (KAl(SO4)2·12H2O) is an inexpensive, efficient, and nontoxic catalyst used for the synthesis of 2-[3-amino-5-methyl-5-(pyridin-3-yl)-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid derivatives in aqueous media by the reaction of 3-acetyl pyridine (1), amino acids (2)/(6), and thiosemicarbazide (4) at 80°C. This methodology offers significant improvements for the synthesis of products with regards to the yield of products, simplicity in operation, and green aspects by avoiding toxic catalysts which uphold the motto of green chemistry. Synthesized compounds have been characterized by FT-IR, 13C NMR, and 1HNMR spectroscopy. PMID:24288503

  12. Antigenicity and transmissibility of a novel clade 2.3.2.1 avian influenza H5N1 virus.

    PubMed

    Xu, Lili; Bao, Linlin; Yuan, Jing; Li, Fengdi; Lv, Qi; Deng, Wei; Xu, Yanfeng; Yao, Yanfeng; Yu, Pin; Chen, Honglin; Yuen, Kwok-Yung; Qin, Chuan

    2013-12-01

    A genetic variant of the H5N1 influenza virus, termed subclade 2.3.2.1, was first identified in Bulgaria in 2010 and has subsequently been found in Vietnam and Laos. Several cases of human infections with this virus have been identified. Thus, it is important to understand the antigenic properties and transmissibility of this variant. Our results showed that, although it is phylogenetically closely related to other previously characterized clade 2.3 viruses, this novel 2.3.2.1 variant exhibited distinct antigenic properties and showed little cross-reactivity to sera raised against other H5N1 viruses. Like other H5N1 viruses, this variant bound preferentially to avian-type receptors, but contained substitutions at positions 190 and 158 of the haemagglutinin (HA) protein that have been postulated to facilitate HA binding to human-type receptors and to enhance viral transmissibility among mammals, respectively. However, this virus did not appear to have acquired the capacity for airborne transmission between ferrets. These findings highlight the challenges in selecting vaccine candidates for H5N1 influenza because these viruses continue to evolve rapidly in the field. It is important to note that some variants have obtained mutations that may gain transmissibility between model animals, and close surveillance of H5N1 viruses in poultry is warranted.

  13. Synthesis and Fluorescence Properties of Novel indol-3yl-thiazolo[3,2-a][1,3,5]triazines and indole-3-carbaldehyde Schiff Bases.

    PubMed

    Sravanthi, T V; Manju, S L

    2015-11-01

    Novel photoactive 4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6-substituted phenyl-2H-thiazolo[3,2-a][1,3,5]triazines were synthesized by the conjugate addition of ammonia to the indole-3-carbaldehyde Schiff bases followed by the condensation with 4-chlorobenzaldehyde. All the synthesized compounds were characterized by FT-IR, NMR, mass spectra and elemental analyses. Their antioxidant property, electrochemical and photophysical properties in different organic solvents were investigated. Comparative discussion on the photophysical properties of indole-3-carbaldehyde Schiff bases and 4-(4-chlorophenyl)-2-(1H-indol-3-yl)-6-substituted phenyl-2H-thiazolo[3,2-a][1,3,5]triazines has been described. The fluorescence quantum yield of Schiff bases (Φf = 0.66-0.70 in DMSO) found to be interestingly higher. High fluorescence quantum yield, large molar extinction coefficient, high stokes shift and smaller optical band gap positioning these new derivatives as an efficient metal free organic fluorescent and semiconductor material. Graphical Abstract ᅟ.

  14. 1,3-Dien-5-ynes: Versatile Building Blocks for the Synthesis of Carbo- and Heterocycles.

    PubMed

    Aguilar, Enrique; Sanz, Roberto; Fernández-Rodríguez, Manuel A; García-García, Patricia

    2016-07-27

    1,3-Dien-5-ynes have been extensively used as starting materials for the synthesis of a wide number of different carbo- and heterocycles. The aim of this review is to give an overview of their utility in organic synthesis, highlighting the variety of compounds that can be directly accessed from single reactions over these systems. Thus, cycloaromatization processes are initially commented, followed by reactions directed toward the syntheses of five-membered rings, other carbocycles and, finally, heterocycles. The diverse methodologies that have been developed for the synthesis of each of these types of compounds from 1,3-dien-5-ynes are presented, emphasizing the influence of the reaction conditions and the use of additional reagents in the outcome of the transformations.

  15. Design, synthesis and antiepileptic properties of novel 1-(substituted benzylidene)-3-(1-(morpholino/piperidino methyl)-2,3-dioxoindolin-5-yl)urea derivatives.

    PubMed

    Prakash, Chinnasamy Rajaram; Raja, Sundararajan

    2011-12-01

    Twenty new 1-(substituted benzylidene)-3-(1-(morpholino/piperidino methyl)-2,3-dioxoindolin-5-yl) urea derivatives were designed and synthesized. Antiepileptic screening was performed using MES and scPTZ seizures tests. The neurotoxicity was determined by rotorod test. In the preliminary screening, compounds 5c, 5g, 5j and 5n were found active in MES model, while 5o showed significant antiepileptic activity in scPTZ model. Further all these five compounds were administered orally to rats, 5c, 5g and 5n showed better activity than Phenytoin in oral route. Among these compounds 5c revealed protection in MES at a dose of 30 mg/kg and 100 mg/kg 0.5 h and 4 h after i.p. administration respectively. This molecule provided also protection in the scPTZ at a dose of 300 mg/kg in both time intervals.

  16. Solvatochromic and single crystal studies of 3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde

    NASA Astrophysics Data System (ADS)

    Singh, Pramod; Rawat, B. S.; Negi, Jagmohan S.; Pant, Geeta Joshi nee; Rawat, M. S. M.; Joshi, G. C.; Thapliyal, K.

    2013-04-01

    The structure of 3-(4-bromophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde was determined by using X-ray diffraction analysis. Photophysical studies of the title compound were investigated in the solvents with different polarities. The emission spectrum of the compound was recorded in polar solvent DMSO (356 nm). In different solvents the extinction coefficients and quantum yield of the compound vary from 1.88 × 104 to 3.53 × 104 and 0.01 to 0.25, respectively. The ratio of the dipole moment of excited state to the dipole moment of ground state was calculated by using solvatochromic shift methods.

  17. A Kv1.5 to Kv1.3 switch in endogenous hippocampal microglia and a role in proliferation.

    PubMed

    Kotecha, S A; Schlichter, L C

    1999-12-15

    The proliferation of microglia is a normal process in CNS development and in the defense against pathological insults, although, paradoxically, it contributes to several brain diseases. We have examined the types of voltage-activated K(+) currents (Kv) and their roles in microglial proliferation. Microglia were tissue-printed directly from the hippocampal region using brain slices from 5- to 14-d-old rats. Immediately after tissue prints were prepared, unipolar and bipolar microglia expressed a large Kv current, and the cells were not proliferating. Surprisingly, this current was biophysically and pharmacologically distinct from Kv1.3, which has been found in dissociated, cultured microglia, but it was very similar to Kv1.5. After several days in culture the microglia became highly proliferative, and although the Kv prevalence and current density decreased, many cells exhibited a prominent Kv that was indistinguishable from Kv1.3. The Kv1.5-like current was present in nonproliferating cells, whereas proliferating cells expressed the Kv1.3-like current. Immunocytochemical staining showed a dramatic shift in expression and localization of Kv1.3 and Kv1.5 proteins in microglia: Kv1.5 moving away from the surface and Kv1.3 moving to the surface as the cells were cultured. K(+) channel blockers inhibited proliferation, and the pharmacology of this inhibition correlated with the type of Kv current expressed. Our study, which introduces a method for the physiological examination of microglia from identified brain regions, demonstrates the differential expression of two functional Kv subunits and shows that a functional delayed rectifier current is necessary for microglia proliferation.

  18. [Dimethyl 3-benzyl-2-(4-methyl-2,5-dioxoimidazolidin-1-yl)butanedioate].

    PubMed

    Rolland, M; Jenhi, A; Lavergne, J P; Martinez, J; Hasnaoui, A

    2001-01-01

    There are two symmetry-independent formula units of the title compound, dimethyl 3-benzyl-2-(4-methyl-2,5-dioxoimidazolidin-1-yl)butanedioate, C17)H20N2O6, per cell. The two symmetry-independent molecules differ in their configuration and are diastereomers. This structural study confirms a new side reaction during the synthesis of seven-membered cyclopeptides. The stereochemistry of both diastereomers has been established.

  19. Armored Family of Vehicles (AFV). Phase 1 Report. Book 3. Volumes 5 thru 8

    DTIC Science & Technology

    1987-08-31

    Purpose Fire Support Platoon (APFSP) 3. Armored Gun System O&O Concept 4. Comparison of Direct Fire Gun Systems (105mm VS 120mm) 5. Results of the...this phase, simulators should be identified which will support both the design effort, New Equipment Training ( NET ), fielding, and sustainment...Equipment Training. (1) The AFY management organization will maintain overall program responsibility for NET in coordination with AMC and TRADOC; however

  20. Crystal structure of 3-chloro-1-methyl-5-nitro-1H-indazole

    PubMed Central

    Kouakou, Assoman; Rakib, El Mostapha; Chigr, Mohamed; Saadi, Mohamed; El Ammari, Lahcen

    2015-01-01

    The mol­ecule of the title compound, C8H6ClN3O2, is built up from fused five- and six-membered rings connected to a chlorine atom and to nitro and methyl groups. The indazole system is essentially planar with the largest deviation from the mean plane being 0.007 (2) Å. No classical hydrogen bonds are observed in the structure. Two mol­ecules form a dimer organised by a symmetry centre via a close contact between a nitro-O atom and the chlorine atom [at 3.066 (2) Å this is shorter than the sum of their van der Waals radii]. PMID:26594552

  1. Synthesis and biological activity of hydrazide hydrazones and their corresponding 3-acetyl-2,5-disubstituted-2,3-dihydro-1,3,4-oxadiazoles

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Various new 3-acetyl-2,5-disubstituted-2,3-dihydro-1,3,4-oxadiazoles (11-20) were prepared by the reaction of aryl substituted hydrazones of 4-fluorobenzoic acid hydrazide (1-10) with acetic anhydride. The structures of the newly synthesized compounds 11-20, were confirmed by UV, IR and 1H NMR spec...

  2. 1-(4-Iodo-3-phenyl­isoquinolin-1-yl)pyrrolidine-2,5-dione

    PubMed Central

    Fu, Weijun; Zhu, Mei; Hong, Dongfeng

    2009-01-01

    In the title compound, C19H13IN2O2, the isoquinoline ring makes dihedral angles of 55.92 (3)° and 76.11 (3)° with the benzene and succinimide rings, respectively. The dihedral angle between the benzene and succinimide rings is 70.37 (3)°. In the crystal structure, the iodo atom deviates from the isoquinoline plane by 0.163 (1) Å. The crystal studied was found to be a racemic twin with a domain ratio of 0.41 (5):0.59 (5). PMID:21578394

  3. THE MOST MASSIVE ACTIVE BLACK HOLES AT z ∼ 1.5-3.5 HAVE HIGH SPINS AND RADIATIVE EFFICIENCIES

    SciTech Connect

    Trakhtenbrot, Benny

    2014-07-01

    The radiative efficiencies (η) of 72 luminous unobscured active galactic nuclei at z ∼ 1.5-3.5, powered by some of the most massive black holes (BHs), are constrained. The analysis is based on accretion disk (AD) models, which link the continuum luminosity at rest-frame optical wavelengths and the BH mass (M {sub BH}) to the accretion rate through the AD, M-dot {sub AD}. The data are gathered from several literature samples with detailed measurements of the Hβ emission line complex, observed at near-infrared bands. When coupled with standard estimates of bolometric luminosities (L {sub bol}), the analysis suggests high radiative efficiencies, with most of the sources showing η > 0.2, that is, higher than the commonly assumed value of 0.1, and the expected value for non-spinning BHs (η = 0.057). Even under more conservative assumptions regarding L {sub bol} (i.e., L {sub bol} = 3 × L {sub 5100}), most of the extremely massive BHs in the sample (i.e., M {sub BH} ≳ 3 × 10{sup 9} M {sub ☉}) show radiative efficiencies which correspond to very high BH spins (a {sub *}), with typical values well above a {sub *} ≅ 0.7. These results stand in contrast to the predictions of a ''spin-down'' scenario, in which a series of randomly oriented accretion episodes leads to a {sub *} ∼ 0. Instead, the analysis presented here strongly supports a ''spin-up'' scenario, which is driven by either prolonged accretion or a series of anisotropically oriented accretion episodes. Considering the fact that these extreme BHs require long-duration or continuous accretion to account for their high masses, it is argued that the most probable scenario for the super-massive black holes under study is that of an almost continuous sequence of randomly yet not isotropically oriented accretion episodes.

  4. Synthesis of Novel 2,5-Disubstituted-1,3,4-thiadiazoles Clubbed 1,2,4-Triazole, 1,3,4-Thiadiazole, 1,3,4-Oxadiazole and/or Schiff Base as Potential Antimicrobial and Antiproliferative Agents.

    PubMed

    Rezki, Nadjet; Al-Yahyawi, Amjad M; Bardaweel, Sanaa K; Al-Blewi, Fawzia F; Aouad, Mohamed R

    2015-09-02

    In the present study, a new series of 2,5-disubstituted-1,3,4-thiadiazole tethered 1,2,4-triazole, 1,3,4-thiadiazole, 1,3,4-oxadiazole and Schiff base derivatives were synthesized and characterized by IR, ¹H-NMR, (13)C-NMR, MS and elemental analyses. All compounds were screened for their antibacterial, antifungal and antiproliferative activity. Some of the synthesized derivatives have displayed promising biological activity.

  5. Energetic Materials Based on 5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole.

    PubMed

    Klapötke, Thomas M; Leroux, Marcel; Schmid, Philipp C; Stierstorfer, Jörg

    2016-03-18

    A simple and straightforward synthesis of 5,5'-diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole by the selective nitration of 4,4',5,5'-tetraamino-3,3'-bi-1,2,4-triazole is presented. The interaction of the amino and nitramino groups improves the energetic properties of this functionalized bitriazole. For a deeper investigation of these properties, various nitrogen-rich derivatives were synthesized. The new compounds were investigated and characterized by spectroscopy ((1)H and (13)C NMR, IR, Raman), elemental analysis, mass spectrometry, differential thermal analysis (DTA), X-ray analysis, and impact and friction sensitivities (IS, FS). X-ray analyses were performed and deliver insight into structural characteristics with which the stability of the compounds can be explained. The standard enthalpies of formation were calculated for all compounds at the CBS-4M level of theory, revealing highly positive heats of formation. The energetic performance of the new molecules was predicted with the EXPLO5 V6.02 computer. A small-scale shock reactivity test (SSRT) and a toxicity test gave a first impression of the performance and toxicity of selective compounds.

  6. Three-Dimensional Metal-Organic Framework as Super Heat-Resistant Explosive: Potassium 4-(5-Amino-3-Nitro-1H-1,2,4-Triazol-1-Yl)-3,5-Dinitropyrazole.

    PubMed

    Li, Chuan; Zhang, Man; Chen, Qishan; Li, Yingying; Gao, Huiqi; Fu, Wei; Zhou, Zhiming

    2017-01-31

    A new super heat-resistant explosive, potassium 4-(5-amino-3-nitro-1H-1,2,4-triazol-1-yl)-3,5-dinitropyrazole (KCPT, 1), featuring a three-dimensional (3D) energetic metal-organic framework (MOF) was synthesized and fully characterized. The new 3D MOF was found to be extremely heat-resistant, having a high decomposition temperature of 323 °C. In addition, KCPT exhibits the best calculated detonation performance (vD =8457 m s(-1) , p=32.5 GPa) among the reported super heat-resistant explosives or energetic potassium salts while retaining a suitable impact sensitivity of 7.5 J, which makes it one of the most promising heat-resistant explosives.

  7. Synthesis, antimalarial activity and molecular docking of hybrid 4-aminoquinoline-1,3,5-triazine derivatives.

    PubMed

    Bhat, Hans Raj; Singh, Udaya Pratap; Thakur, Anjali; Kumar Ghosh, Surajit; Gogoi, Kabita; Prakash, Anil; Singh, Ramendra K

    2015-10-01

    A series of novel hybrid 4-aminoquinoline 1,3,5-triazine derivatives was synthesized in a five-steps reaction and evaluated for their in vitro antimalarial activity against chloroquine-sensitive (3D7) and chloroquine-resistant (RKL-2) strains of Plasmodium falciparum. Entire synthetic derivatives showed higher antimalarial activity on the sensitive strain while two compounds, viz., 9a and 9c displayed good activity against both the strains of P. falciparum. The observed activity was further substantiated by docking study on both wild and qradruple mutant type P. falciparum dihydrofolate reductase-thymidylate synthase (pf-DHFR-TS).

  8. Rigorous interpretation of electronic density functions of axial and equatorial conformers of dimethylphosphinoylcyclohexane, 2-(dimethylphosphinoyl)-1,3,5-trithiane, and 2-(dimethylphosphinoyl)-1,3-dithiane-1,1,3,3-tetraoxide.

    PubMed

    Madrid, G; Rochín, A; Juaristi, E; Cuevas, G

    2001-05-04

    Theoretical analysis within the frame of the Topological Theory of Atoms in Molecules confirms the repulsive steric interaction between an axial dimethylphosphinoyl group and the syn-diaxial hydrogens in cyclohexane derivative 2-ax. In seemingly good agreement with experiment, equatorial isomer 2-eq was calculated to be 1.49 kcal/mol more stable than 2-ax. (Experimental energy difference in (diphenylphosphinoyl)cyclohexane, Delta H(o) = 1.96 kcal/mol.) In contrast, axial 2-(dimethylphosphinoyl)-1,3,5-trithiane, 3-ax, was calculated to be 6.38 kcal/mol more stable than 3-eq. (Experimentally, the axial conformer of 2-(diphenylphosphinoyl)-1,3,5-trithiane, was found to be 1.43 kcal/mol more stable than the equatorial conformer, in solvent chloroform.) Theoretical analysis, in particular the electron density at the bond critical point within the C(4,6)-H...O=P bonding trajectory, implies significant bonding in this segment of interacting atoms. By the same token, substantial positive charge is acquired by the C--H bonds adjacent to the sulfonyl groups in disulfone 4. Hydrogen bonding between the phosphoryl group and H(4,6) leads to stabilization of 4-ax, which is estimated to be 5.0 kcal/mol lower in energy than 4-eq. This conclusion is supported by examination of P==O...H--C(4,6) bond trajectories, as well as from evaluation of the critical point properties along those interacting moieties. By contrast, fluorinated derivative 5 is more stable in the equatorial conformation, indicating a repulsive electrostatic interaction of the C--F...O-P entity in 5-ax.

  9. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    SciTech Connect

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-12-15

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide (III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide (II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. P-bar1 Z = 2; III crystallizes in the monoclinic system, sp. gr. P2{sub 1}/c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. {sup 1}H and {sup 13}C NMR of III has been calculated and correlated with experimental results.

  10. The phosphatidylinositol 3,5-bisphosphate (PI(3,5)P2)-dependent Tup1 conversion (PIPTC) regulates metabolic reprogramming from glycolysis to gluconeogenesis.

    PubMed

    Han, Bong-Kwan; Emr, Scott D

    2013-07-12

    Glucose/carbon metabolism is a fundamental cellular process in living cells. In response to varying environments, eukaryotic cells reprogram their glucose/carbon metabolism between aerobic or anaerobic glycolysis, oxidative phosphorylation, and/or gluconeogenesis. The distinct type of glucose/carbon metabolism that a cell carries out has significant effects on the cell's proliferation and differentiation. However, it is poorly understood how the reprogramming of glucose/carbon metabolism is regulated. Here, we report a novel endosomal PI(3,5)P2 lipid-dependent regulatory mechanism that is required for metabolic reprogramming from glycolysis to gluconeogenesis in Saccharomyces cerevisiae. Certain gluconeogenesis genes, such as FBP1 (encoding fructose-1,6-bisphosphatase 1) and ICL1 (encoding isocitrate lyase 1) are under control of the Mig1 repressor and Cyc8-Tup1 corepressor complex. We previously identified the PI(3,5)P2-dependent Tup1 conversion (PIPTC), a mechanism to convert Cyc8-Tup1 corepressor to Cti6-Cyc8-Tup1 coactivator. We demonstrate that the PIPTC plays a critical role for transcriptional activation of FBP1 and ICL1. Furthermore, without the PIPTC, the Cat8 and Sip4 transcriptional activators cannot be efficiently recruited to the promoters of FBP1 and ICL1, suggesting a key role for the PIPTC in remodulating the chromatin architecture at the promoters. Our findings expand our understanding of the regulatory mechanisms for metabolic reprogramming in eukaryotes to include key regulation steps outside the nucleus. Given that Tup1 and the metabolic enzymes that control PI(3,5)P2 are highly conserved among eukaryotes, our findings may provide important insights toward understanding glucose/carbon metabolic reprogramming in other eukaryotes, including humans.

  11. 6-Bromo-3-methyl-1H-imidazo[4,5-b]pyridin-2(3H)-one

    PubMed Central

    Ghacham, Hend Bel; Rodi, Youssef Kandri; Capet, Frédéric; Essassi, El Mokhtar; Ng, Seik Weng

    2010-01-01

    The title compound, C7H6BrN3O, was obtained from the reaction of 6-bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one with methyl iodide. All non-H atoms lie in a common plane [r.m.s deviation = 0.017 (1) Å]. The amino group is a hydrogen-bond donor to the carbonyl group of an inversion-related mol­ecule, the pair of hydrogen bonds giving rise to a hydrogen-bonded dimer. PMID:21579134

  12. Optical properties of optimally doped single-crystal Ca8.5La1.5(Pt3As8) (Fe2As2)5

    NASA Astrophysics Data System (ADS)

    Seo, Yu-il; Choi, Woo-Jae; Kimura, Shin-ichi; Bang, Yunkyu; Kwon, Yong Seung

    2017-03-01

    We have measured the reflectivity of the optimally doped Ca8.5La1.5(Pt3As8) (Fe10As10) single crystal (Tc=32.8 K ) over the broad frequency range from 40 cm-1 to 12 000 cm-1 and for temperatures from 8 K to 300 K. The optical conductivity spectra of the low-frequency region (<1000 cm-1 ) in the normal state (80 K 1 and continuously evolves into the fully opened superconducting (SC) gap structure below Tc. Theoretical calculations of the optical conductivity with the preformed Cooper pair model provide an excellent description of the temperature evolution of the PG structure above Tc into the SC gap structure below Tc. The extracted two SC gap sizes are ΔS=4.9 meV and ΔL=14.2 meV, suggesting Ca8.5La1.5(Pt3As8) (Fe10As10) as a multiple-gap superconductor with a mixed character of the weak-coupling and strong-coupling superconductivity.

  13. Pediatric cardiovascular interventional devices: effect on CMR images at 1.5 and 3 Tesla

    PubMed Central

    2013-01-01

    Background To predict the type and extent of CMR artifacts caused by commonly used pediatric trans-catheter devices at 1.5 T and 3 T as an aid to clinical planning and patient screening. Methods Eleven commonly used interventional, catheter-based devices including stents, septal occluders, vascular plugs and embolization coils made from either stainless steel or nitinol were evaluated ex-vivo at both 1.5T and 3T. Pulse sequences and protocols commonly used for cardiovascular magnetic resonance (CMR) were evaluated, including 3D high-resolution MR angiography (MRA), time-resolved MRA, 2D balanced-SSFP cine and 2D phase-contrast gradient echo imaging (GRE). We defined the signal void amplification factor (F) as the ratio of signal void dimension to true device dimension. F1 and F2 were measured in the long axis and short axes respectively of the device. We defined F3 as the maximum extent of the off-resonance dark band artifact on SSFP measured in the B0direction. The effects of field strength, sequence type, orientation, flip angle and phase encode direction were tested. Clinical CMR images in 3 patients with various indwelling devices were reviewed for correlation with the in-vitro findings. Results F1 and F2 were higher (p<0.05) at 3T than at 1.5T for all sequences except 3D-MRA. Stainless steel devices produced greater off-resonance artifact on SSFP compared to nitinol devices (p<0.05). Artifacts were most severe with the stainless steel Flipper detachable embolization coil (Cook Medical, Bloomington, IN), with F1 and F2 10 times greater than with stainless steel stents. The orientation of stents changed the size of off-resonance artifacts by up to two fold. Sequence type did influence the size of signal void or off-resonance artifact (p<0.05). Varying the flip angle and phase encode direction did not affect image artifact. Conclusion Stainless steel embolization coils render large zones of anatomy uninterpretable, consistent with predictions based on ex

  14. Eight new anthocyanins, ternatins C1-C5 and D3 and preternatins A3 and C4 from young clitoria ternatea flowers

    PubMed

    Terahara; Toki; Saito; Honda; Matsui; Osajima

    1998-11-01

    Eight new anthocyanins 1-8 (ternatins C1, C2, C3, C4, C5, and D3 and preternatins A3 and C4) were isolated from Clitoria ternatea flowers. By the application of chemical, UV-vis, and FABMS methods, the structures of 1-6 were postulated as delphinidin 3-malonylglucoside having 3'-GCGC-5'-G, 3'-GCGCG-5'-G, 3'-GC-5'-G, 3'-GCG-5'-G, 3'-G-5'-G, and 3'-GC-5'-GC, and compounds 7 and 8 as delphinidin 3-glucoside having 3'-GCG-5'-GCG and 3'-GCG-5'-G as side chains, respectively, in which Dp is delphinidin, G is D-glucose, and C is p-coumaric acid. The structures of the compounds 1, 3-5, and 7 were established completely by additional NMR methods.

  15. Luminescence quenching and scintillation response in the Ce3+ doped GdxY3-xAl5O12 (x = 0.75, 1, 1.25, 1.5, 1.75, 2) single crystals

    NASA Astrophysics Data System (ADS)

    Bartosiewicz, K.; Babin, V.; Kamada, K.; Yoshikawa, A.; Mares, J. A.; Beitlerova, A.; Nikl, M.

    2017-01-01

    The luminescence and scintillation properties of the gadolinium yttrium aluminium garnets, (Gd,Y)3Al5O12 doped with Ce3+ are investigated as a function of the Gd/Y ratio with the aim of an improved understanding of the luminescence quenching, energy transfer and phase stability in these materials. An increase of both crystal field strength and instability of the garnet phase with increasing content of Gd3+ is observed. The instability of the garnet phase results in an appearance of the perovskite phase inclusions incorporated into the garnet phase. The luminescence features of Ce3+ in the perovskite phase inclusions and in the main garnet phase are studied separately. The thermal quenching of the 5 d → 4f emission of Ce3+ in the latter phase is determined by temperature dependence of the photoluminescence decay time. The results show that the onset of the thermal quenching is moved to lower temperatures with increasing gadolinium content. The measurements of temperature dependence of delayed radiative recombination do not reveal a clear evidence that the thermal quenching is caused by thermally induced ionization of the Ce3+ 5d1 excited state. Therefore, the main mechanism responsible for the luminescence quenching is due to the non-radiative relaxation from 5d1 excited state to 4f ground state of Ce3+. The energy transfer processes between Gd3+ and Ce3+ as well as between perovskite and garnet phases are evidenced by the photoluminescence excitation and emission spectra as well as decay kinetic measurements. Thermally stimulated luminescence (TSL) studies in the temperature range 77-497 K and scintillation decays under γ excitation complete the material characterization.

  16. The Mei5-Sae3 protein complex mediates Dmc1 activity in Saccharomyces cerevisiae.

    PubMed

    Ferrari, Susan R; Grubb, Jennifer; Bishop, Douglas K

    2009-05-01

    During homologous recombination, a number of proteins cooperate to catalyze the loading of recombinases onto single-stranded DNA. Single-stranded DNA-binding proteins stimulate recombination by coating single-stranded DNA and keeping it free of secondary structure; however, in order for recombinases to load on single-stranded-DNA-binding protein-coated DNA, the activity of a class of proteins known as recombination mediators is required. Mediator proteins coordinate the handoff of single-stranded DNA from single-stranded DNA-binding protein to recombinase. Here we show that a complex of Mei5 and Sae3 from Saccharomyces cerevisiae preferentially binds single-stranded DNA and relieves the inhibition of the strand assimilation and DNA binding abilities of the meiotic recombinase Dmc1 imposed by the single-stranded DNA-binding protein replication protein A. Additionally, we demonstrate the physical interaction of Mei5-Sae3 with replication protein A. Our results, together with previous in vivo studies, indicate that Mei5-Sae3 is a mediator of Dmc1 assembly during meiotic recombination in S. cerevisiae.

  17. Synthesis of [3 alpha-3H]7-dehydrocholesterol via stable tritiated 4-phenyl-1,2,4-triazoline-3,5-dione derivative.

    PubMed

    Batta, A K; Salen, G; Tint, G S; Honda, A; Shefer, S

    1997-11-01

    Synthesis of [3 alpha-3H]7-dehydrocholesterol is described via protection of the 5,7-diene system in 7-dehydrocholesterol as the Diels-Alder adduct with 4-phenyl-1,2,4-triazoline-3,5-dione followed by oxidation of the hydroxyl group to give the 3-oxo adduct. Reduction of the keto adduct with [3H]sodium borohydride produced the adduct of [3 alpha-3H]7-dehydrocholesterol from which the radiolabeled sterol was obtained via treatment with lithium aluminum hydride. The advantage of the method is that highly labeled [3 alpha-3H]7-dehydrocholesterol can be prepared. Further, unlike 7-dehydrocholesterol, its adduct with 4-phenyl-1,2,4-triazoline-3,5-dione is stable and can be stored. This allows the preparation of small batches of [3 alpha-3H]7-dehydrocholesterol for immediate use in biological experiments, and losses due to decomposition of excess radiolabeled 7-dehydrocholesterol are minimized.

  18. The mouse Mcmd gene for DNA replication protein P1MCM3 maps to bands A3-A5 on chromosome 1 by fluorescence in situ hybridization

    SciTech Connect

    Yoshida, Ikuya; Kimura, Hiroshi; Takagi, Nobuo

    1996-03-05

    This report describes the localization of the mouse Mcmd gene for DNA replication to mouse chromosome 1, bands A3-A5 using fluorescence in situ hybridization. This finding supports the recent mapping of the human MCM3 gene to human chromosome 6p12, which shows synteny with mouse chromosome 1. The mouse Mcmd gene encodes the protein P1MCM3 which is essential for DNA replication. 13 refs., 1 fig.

  19. Reliability of MRSI brain temperature mapping at 1.5 and 3 T

    PubMed Central

    Thrippleton, Michael J; Parikh, Jehill; Harris, Bridget A; Hammer, Steven J; Semple, Scott I K; Andrews, Peter J D; Wardlaw, Joanna M; Marshall, Ian

    2014-01-01

    MRSI permits the non-invasive mapping of brain temperature in vivo, but information regarding its reliability is lacking. We obtained MRSI data from 31 healthy male volunteers [age range, 22–40 years; mean ± standard deviation (SD), 30.5 ± 5.0 years]. Eleven subjects (age range, 23–40 years; mean ± SD, 30.5 ± 5.2 years) were invited to receive four point-resolved spectroscopy MRSI scans on each of 3 days in both 1.5-T (TR/TE = 1000/144 ms) and 3-T (TR/TE = 1700/144 ms) clinical scanners; a further 20 subjects (age range, 22–40 years; mean ± SD, 30.5 ± 4.9 years) were scanned on a single occasion at 3 T. Data were fitted in the time domain to determine the water–N-acetylaspartate chemical shift difference, from which the temperature was estimated. Temperature data were analysed using a linear mixed effects model to determine variance components and systematic temperature changes during the scanning sessions. To characterise the effects of instrumental drift on apparent MRSI brain temperature, a temperature-controlled phantom was constructed and scanned on multiple occasions. Components of apparent in vivo temperature variability at 1.5 T/3 T caused by inter-subject (0.18/0.17 °C), inter-session (0.18/0.15 °C) and within-session (0.36/0.14 °C) effects, as well as voxel-to-voxel variation (0.59/0.54 °C), were determined. There was a brain cooling effect during in vivo MRSI of 0.10 °C [95% confidence interval (CI): –0.110, –0.094 °C; p < 0.001] and 0.051 °C (95% CI: –0.054, –0.048 °C; p < 0.001) per scan at 1.5 T and 3 T, respectively, whereas phantom measurements revealed minimal drift in apparent MRSI temperature relative to fibre-optic temperature measurements. The mean brain temperature at 3 T was weakly associated with aural (R = 0.55, p = 0.002) and oral (R = 0.62, p < 0.001) measurements of head temperature. In conclusion, the variability associated with MRSI brain temperature

  20. Reliability of MRSI brain temperature mapping at 1.5 and 3 T.

    PubMed

    Thrippleton, Michael J; Parikh, Jehill; Harris, Bridget A; Hammer, Steven J; Semple, Scott I K; Andrews, Peter J D; Wardlaw, Joanna M; Marshall, Ian

    2014-02-01

    MRSI permits the non-invasive mapping of brain temperature in vivo, but information regarding its reliability is lacking. We obtained MRSI data from 31 healthy male volunteers [age range, 22-40 years; mean ± standard deviation (SD), 30.5 ± 5.0 years]. Eleven subjects (age range, 23-40 years; mean ± SD, 30.5 ± 5.2 years) were invited to receive four point-resolved spectroscopy MRSI scans on each of 3 days in both 1.5-T (TR/TE = 1000/144 ms) and 3-T (TR/TE = 1700/144 ms) clinical scanners; a further 20 subjects (age range, 22-40 years; mean ± SD, 30.5 ± 4.9 years) were scanned on a single occasion at 3 T. Data were fitted in the time domain to determine the water-N-acetylaspartate chemical shift difference, from which the temperature was estimated. Temperature data were analysed using a linear mixed effects model to determine variance components and systematic temperature changes during the scanning sessions. To characterise the effects of instrumental drift on apparent MRSI brain temperature, a temperature-controlled phantom was constructed and scanned on multiple occasions. Components of apparent in vivo temperature variability at 1.5 T/3 T caused by inter-subject (0.18/0.17 °C), inter-session (0.18/0.15 °C) and within-session (0.36/0.14 °C) effects, as well as voxel-to-voxel variation (0.59/0.54 °C), were determined. There was a brain cooling effect during in vivo MRSI of 0.10 °C [95% confidence interval (CI): -0.110, -0.094 °C; p < 0.001] and 0.051 °C (95% CI: -0.054, -0.048 °C; p < 0.001) per scan at 1.5 T and 3 T, respectively, whereas phantom measurements revealed minimal drift in apparent MRSI temperature relative to fibre-optic temperature measurements. The mean brain temperature at 3 T was weakly associated with aural (R = 0.55, p = 0.002) and oral (R = 0.62, p < 0.001) measurements of head temperature. In conclusion, the variability associated with MRSI brain temperature mapping was

  1. 1-(2-Hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione Induces G1 Cell Cycle Arrest and Autophagy in HeLa Cervical Cancer Cells

    PubMed Central

    Tsai, Jie-Heng; Hsu, Li-Sung; Huang, Hsiu-Chen; Lin, Chih-Li; Pan, Min-Hsiung; Hong, Hui-Mei; Chen, Wei-Jen

    2016-01-01

    The natural agent, 1-(2-hydroxy-5-methylphenyl)-3-phenyl-1,3-propanedione (HMDB), has been reported to have growth inhibitory effects on several human cancer cells. However, the role of HMDB in cervical cancer remains unclear. Herein, we found that HMDB dose- and time-dependently inhibited growth of HeLa cervical cancer cells, accompanied with G1 cell cycle arrest. HMDB decreased protein expression of cyclins D1/D3/E and cyclin-dependent kinases (CDKs) 2/4/6 and reciprocally increased mRNA and protein levels of CDK inhibitors (p15, p16, p21, and p27), thereby leading to the accumulation of hypophosphorylated retinoblastoma (Rb) protein. HMDB also triggered the accumulation of acidic vesicles and formation of microtubule-associated protein-light chain 3 (LC3), followed by increased expression of LC3 and Beclin-1 and decreased expression of p62, suggesting that HMDB triggered autophagy in HeLa cells. Meanwhile, suppression of the expression of survivin and Bcl-2 implied that HMDB-induced autophagy is tightly linked to apoptosis. Exploring the action mechanism, HMDB induced autophagy via the modulation of AMP-activated protein kinase (AMPK) and mTOR signaling pathway rather than the class III phosphatidylinositol 3-kinase pathway. These results suggest that HMDB inhibits HeLa cell growth by eliciting a G1 arrest through modulation of G1 cell cycle regulators and by concomitantly inducing autophagy through the mediation of AMPK-mTOR and Akt-mTOR pathways, and may be a promising antitumor agent against cervical cancer. PMID:27527160

  2. Bis[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide methanol hemisolvate.

    PubMed

    Seredyuk, Maksym; Sharkina, Natalia O; Gumienna-Kontecka, Elzbieta; Kapshuk, Anatoly A

    2014-02-01

    The asymmetric unit of the title compound, C18H16N6Se·0.5CH3OH, contains two independent mol-ecules of bis-[3-methyl-5-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide with similar C-Se-C bond angles [99.30 (14) and 98.26 (13)°], and a methanol molecule of solvation. In one mol-ecule, the dihedral angles between pyrazole and neighbouring pyridine rings are 18.3 (2) and 15.8 (2)°, and the corresponding angles in the other mol-ecule are 13.5 (2) and 8.3 (2)°. In the crystal, the selenide and solvent mol-ecules are linked by classical O-H⋯N and N-H⋯N hydrogen bonds, as well as by weak C-H⋯O and C-H⋯π inter-actions, forming a three-dimensional supra-molecular architecture.

  3. GRP1 PH Domain, Like AKT1 PH Domain, Possesses a Sentry Glutamate Residue Essential for Specific Targeting to Plasma Membrane PI(3,4,5)P3

    PubMed Central

    Pilling, Carissa; Landgraf, Kyle E.; Falke, Joseph J.

    2011-01-01

    During the appearance of the signaling lipid PI(3,4,5)P3, an important subset of pleckstrin homology (PH) domains target signaling proteins to the plasma membrane. To ensure proper pathway regulation, such PI(3,4,5)P3-specific PH domains must exclude the more prevalant, constitutive plasma membrane lipid PI(4,5)P2 and bind the rare PI(3,4,5)P3 target lipid with sufficiently high affinity. Our previous study of the E17K mutant of protein kinase B (AKT1) PH domain, together with evidence from Carpten et al (1), revealed that the native AKT1 E17 residue serves as a sentry glutamate that excludes PI(4,5)P2, thereby playing an essential role in specific PI(3,4,5)P3 targeting (2). The sentry glutamate hypothesis proposes that an analogous sentry glutamate residue is a widespread feature of PI(3,4,5)P3-specific PH domains, and that charge reversal mutation at the sentry glutamate position will yield both increased PI(4,5)P2 affinity and constitutive plasma membrane targeting. To test this hypothesis the present study investigates the E345 residue, a putative sentry glutamate, of General Receptor for Phosphoinositides 1 (GRP1) PH domain. The results show that incorporation of the E345K charge reversal mutation into GRP1 PH domain enhances PI(4,5)P2 affinity 8-fold and yields constitutive plasma membrane targeting in cells, reminiscent of the effects of the E17K mutation in AKT1 PH domain. Hydrolysis of plasma membrane PI(4,5)P2 releases E345K GRP1 PH domain into the cytoplasm and the efficiency of this release increases when target Arf6 binding is disrupted. Overall, the findings provide strong support for the sentry glutamate hypothesis and suggest that the GRP1 E345K mutation will be linked to changes in cell physiology and human pathologies, as demonstrated for AKT1 E17K (1, 3). Analysis of available PH domain structures suggests that a lone glutamate residue (or, in some cases an aspartate) is a common, perhaps ubiquitous, feature of PI(3,4,5)P3-specific binding

  4. An assessment of RELAP5 MOD3.1.1 condensation heat transfer modeling with GIRAFFE heat transfer tests

    SciTech Connect

    Boyer, B.D.; Parlatan, Y.; Slovik, G.C.; Rohatgi, U.S.

    1995-09-01

    RELAP5 MOD3.1.1 is being used to simulate Loss of Coolant Accidents (LOCA) for the Simplified Boiling Water Reactor (SBWR) being proposed by General Electric (GE). One of the major components associated with the SBWR is the Passive Containment Cooling System (PCCS) which provides the long-term heat sink to reject decay heat. The RELAP5 MOD3.1.1 code is being assessed for its ability to represent accurately the PCCS. Data from the Phase 1, Step 1 Heat Transfer Tests performed at Toshiba`s Gravity-Driven Integral Full-Height Test for Passive Heat Removal (GIRAFFE) facility will be used for assessing the ability of RELAP5 to model condensation in the presence of noncondensables. The RELAP5 MOD3.1.1 condensation model uses the University of California at Berkeley (UCB) correlation developed by Vierow and Schrock. The RELAP5 code uses this heat transfer coefficient with the gas velocity effect multiplier being limited to 2. This heat transfer option was used to analyze the condensation heat transfer in the GIRAFFE PCCS heat exchanger tubes in the Phase 1, Step 1 Heat Transfer Tests which were at a pressure of 3 bar and had a range of nitrogen partial pressure fractions from 0.0 to 0.10. The results of a set of RELAP5 calculations al these conditions were compared with the GIRAFFE data. The effects of PCCS cell nodings on the heat transfer process were also studied. The UCB correlation, as implemented in RELAP5, predicted the heat transfer to {+-}5% of the data with a three-node model. The three-node model has a large cell in the entrance region which smeared out the entrance effects on the heat transfer, which tend to overpredict the condensation. Hence, the UCB correlation predicts condensation heat transfer in the presence of noncondensable gases with only a coarse mesh. The cell length term in the condensation heat transfer correlation implemented in the code must be removed to allow for accurate calculations with smaller cell sizes.

  5. Stereoselectivity of a potent calcium antagonist, 1-benzyl-3-pyrrolidinyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

    PubMed

    Tamazawa, K; Arima, H; Kojima, T; Isomura, Y; Okada, M; Fujita, S; Furuya, T; Takenaka, T; Inagaki, O; Terai, M

    1986-12-01

    Four enantiomers (3a-d) of the title compound, YM-09730 (3), were synthesized by the reaction of (-)- or (+)-5-(methoxycarbonyl)-2, 6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (1a or 1b) with (S)- or (R)-1-benzyl-3-pyrrolidinol (2a or 2b). [3H]Nitrendipine binding affinity and coronary vasodilating activity of these compounds were evaluated. The absolute configuration of the most potent enantiomer (3a) with the longest duration was unequivocally determined to be (S)-1,4-dihydropyridine-C4 and (S)-pyrrolidine-C3 (S,S) by X-ray crystallographic study on 3a X HBr as well as 3a X HCl. The configuration of 1a corresponds to R, and the other enantiomers of 3 were respectively determined by chemical correlation. The potency order of the four enantiomers was (S,S)-3a greater than (S,R)-3b greater than (R,R)-3d greater than (R,S)-3c. Latent chiral characters of nifedipine derivatives with the identical ester groups were assigned by comparison of their puckering modes of 1,4-dihydropyridine (DHP) rings with those found in 3a X HCl or 3a X HBr. On the basis of the assignment, it has been revealed that the (S)-DHP nifedipine derivatives possess the synperiplanar carbonyl group at C5. The conformational restriction may be a factor causing stereoselectivity of antagonism.

  6. Performance of a 1.3 GHZ Normal-Conducting 5-Cell Standing-Wave Cavity

    SciTech Connect

    Wang, Faya; Adolphsen, Chris; Wang, Juwen; /SLAC

    2008-11-12

    A 5-cell, normal-conducting, 1.3 GHz, standing-wave (SW) cavity was built as a prototype capture accelerator for the ILC positron source. Although the ILC uses predominantly superconducting cavities, the capture cavity location in both a high radiation environment and a solenoidal magnetic field requires it to be normal conducting. With the relatively high duty ILC beam pulses (1 msec at 5 Hz) and the high gradient required for efficient positron capture (15 MV/m), achieving adequate cavity cooling to prevent significant detuning is challenging. This paper presents the operational performance of this cavity including the processing history, characteristics of the breakdown events and the acceleration gradient witnessed by a single bunch at different injection times for different rf pulse lengths.

  7. Spinal 5-HT1A, not the 5-HT1B or 5-HT3 receptors, mediates descending serotonergic inhibition for late-phase mechanical allodynia of carrageenan-induced peripheral inflammation.

    PubMed

    Kim, Joung Min; Jeong, Seong Wook; Yang, Jihoon; Lee, Seong Heon; Kim, Woon Mo; Jeong, Seongtae; Bae, Hong Beom; Yoon, Myung Ha; Choi, Jeong Il

    2015-07-23

    Previous electrophysiological studies demonstrated a limited role of 5-hydroxytryptamine 3 receptor (5-HT3R), but facilitatory role of 5-HT1AR and 5-HT1BR in spinal nociceptive processing of carrageenan-induced inflammatory pain. The release of spinal 5-HT was shown to peak in early-phase and return to baseline in late-phase of carrageenan inflammation. We examined the role of the descending serotonergic projections involving 5-HT1AR, 5-HT1BR, and 5-HT3R in mechanical allodynia of early- (first 4h) and late-phase (24h after) carrageenan-induced inflammation. Intrathecal administration of 5-HT produced a significant anti-allodynic effect in late-phase, but not in early-phase. Similarly, intrathecal 5-HT1AR agonist (8-OH-DPAT) attenuated the intensity of late-phase allodynia in a dose dependent fashion which was antagonized by 5-HT1AR antagonist (WAY-100635), but produced no effect on the early-phase allodynia. However, other agonists or antagonists of 5-HT1BR (CP-93129, SB-224289) and 5-HT3R (m-CPBG, ondansetron) did not produce any anti- or pro-allodynic effect in both early- and late- phase allodynia. These results suggest that spinal 5-HT1A, but not 5-HT1B or 5-HT3 receptors mediate descending serotonergic inhibition on nociceptive processing of late-phase mechanical allodynia in carrageenan-induced inflammation.

  8. Circulating CXCR5+CXCR3+PD-1lo Tfh-like cells in HIV-1 controllers with neutralizing antibody breadth

    PubMed Central

    Martin-Gayo, Enrique; Cronin, Jacqueline; Hickman, Taylor; Ouyang, Zhengyu; Lindqvist, Madelene; Kolb, Kellie E.; Schulze zur Wiesch, Julian; Cubas, Rafael; Porichis, Filippos; Shalek, Alex K.; van Lunzen, Jan; Haddad, Elias K.; Walker, Bruce D.; Kaufmann, Daniel E.; Lichterfeld, Mathias; Yu, Xu G.

    2017-01-01

    HIV-1–specific broadly neutralizing antibodies (bnAbs) typically develop in individuals with continuous high-level viral replication and increased immune activation, conditions that cannot be reproduced during prophylactic immunization. Understanding mechanisms supporting bnAb development in the absence of high-level viremia may be important for designing bnAb-inducing immunogens. Here, we show that the breadth of neutralizing antibody responses in HIV-1 controllers was associated with a relative enrichment of circulating CXCR5+CXCR3+PD-1lo CD4+ T cells. These CXCR3+PD-1lo Tfh-like cells were preferentially induced in vitro by functionally superior dendritic cells from controller neutralizers, and able to secrete IL-21 and support B cells. In addition, these CXCR3+PD-1lo Tfh-like cells contained higher proportions of stem cell–like memory T cells, and upon antigenic stimulation differentiated into PD-1hi Tfh-like cells in a Notch-dependent manner. Together, these data suggest that CXCR5+CXCR3+PD-1lo cells represent a dendritic cell–primed precursor cell population for PD-1hi Tfh-like cells that may contribute to the generation of bnAbs in the absence of high-level viremia. PMID:28138558

  9. 49 CFR 172.411 - EXPLOSIVE 1.1, 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... MATERIALS REGULATIONS HAZARDOUS MATERIALS TABLE, SPECIAL PROVISIONS, HAZARDOUS MATERIALS COMMUNICATIONS..., 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label. (a) Except for size and color... addition to complying with § 172.407, the background color on the EXPLOSIVE 1.1, EXPLOSIVE 1.2...

  10. 49 CFR 172.411 - EXPLOSIVE 1.1, 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label.

    Code of Federal Regulations, 2011 CFR

    2011-10-01

    ... MATERIALS REGULATIONS HAZARDOUS MATERIALS TABLE, SPECIAL PROVISIONS, HAZARDOUS MATERIALS COMMUNICATIONS..., 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label. (a) Except for size and color... addition to complying with § 172.407, the background color on the EXPLOSIVE 1.1, EXPLOSIVE 1.2...

  11. 49 CFR 172.411 - EXPLOSIVE 1.1, 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... MATERIALS REGULATIONS HAZARDOUS MATERIALS TABLE, SPECIAL PROVISIONS, HAZARDOUS MATERIALS COMMUNICATIONS..., 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label. (a) Except for size and color... addition to complying with § 172.407, the background color on the EXPLOSIVE 1.1, EXPLOSIVE 1.2...

  12. 49 CFR 172.411 - EXPLOSIVE 1.1, 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label.

    Code of Federal Regulations, 2010 CFR

    2010-10-01

    ... MATERIALS REGULATIONS HAZARDOUS MATERIALS TABLE, SPECIAL PROVISIONS, HAZARDOUS MATERIALS COMMUNICATIONS..., 1.2, 1.3, 1.4, 1.5 and 1.6 labels, and EXPLOSIVE Subsidiary label. (a) Except for size and color... addition to complying with § 172.407, the background color on the EXPLOSIVE 1.1, EXPLOSIVE 1.2...

  13. Crystal structures of human sulfotransferases SULT1B1 and SULT1C1 complexed with the cofactor product adenosine-3'- 5'-diphosphate (PAP)

    SciTech Connect

    Dombrovski, Luidmila; Dong, Aiping; Bochkarev, Alexey; Plotnikov, Alexander N.

    2008-09-17

    Cytosolic sulfotransferases (SULTs), often referred as Phase II enzymes of chemical defense, are a superfamily of enzymes that catalyze the transfer of a sulfonate group from 3{prime}-phosphoadenosine 5{prime}-phosphosulfate (PAPS) to an acceptor group of substrates. This reaction modulates the activities of a large array of small endogenous and foreign chemicals including drugs, toxic compounds, steroid hormones, and neurotransmitters. In some cases, however, SULTs activate certain food and environmental compounds to mutagenenic and carcinogenic metabolites. Twelve human SULTs have been identified, which are partitioned into three families: SULT1, SULT2 and SULT4. The SULT1 family is further divided in four subfamilies, A, B, C, and E, and comprises eight members (1A1, 1A2, 1A3, 1B1, 1C1, 1C2, 1C3, and 1E1). Despite sequence and structural similarity among the SULTs, the family and subfamily members appear to have different biological function. SULT1 family shows substrate-binding specificity for simple phenols, estradiol, and thyroid hormones, as well as environmental xenobiotics and drugs. Human SULT1B1 is expressed in liver, colon, small intestine, and blood leukocytes, and shows substrate-binding specificity to thyroid hormones and benzylic alcohols. Human SULT1C1 is expressed in the adult stomach, kidney, and thyroid, as well as in fetal kidney and liver. SULT1C1 catalyzes the sulfonation of p-nitrophenol and N-hydroxy-2-acetylaminofluorene in vitro. However, the in vivo function of the enzyme remains unknown. We intend to solve the structures for all of the SULTs for which structural information is not yet available, and compare the structural and functional features of the entire SULT superfamily. Here we report the structures of two members of SULT1 family, SULT1B1 and SULT1C1, both in complex with the product of the PAPS cofactor, adenosine-3{prime}-5{prime}-diphosphate (PAP).

  14. Experimental (XRD, IR and NMR) and theoretical investigations on 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole

    NASA Astrophysics Data System (ADS)

    Evecen, Meryem; Tanak, Hasan; Tinmaz, Feyza; Dege, Necmi; Özer İlhan, İlhan

    2016-12-01

    The pyrazole compound 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole (I) has been synthesized and characterized by IR, NMR and X-ray diffraction methods. The compound crystallizes in the monoclinic space group C2/c with a = 36.126(5) Ǻ, b = 8.1963(7) Ǻ, c = 14.3983(18) Ǻ, β = 100.825(10)° and Z = 8. The molecular geometry, vibrational frequencies and Gauge-Independent Atomic Orbital (GIAO) 1H and 13C NMR chemical shift values of 1-(2-nitrobenzoyl)3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole in the ground state have been calculated using the density functional method (B3LYP) with the 6-311++G(d,p) basis set. The optimized parameters are in agreement with X-ray data. The calculated vibrational frequencies and chemical shift values were compared with experimental IR and NMR values. In addition, frontier molecular orbitals, molecular electrostatic potential and NBO analysis of (I) were investigated by DFT calculations.

  15. Unsymmetrical 1,5-diaryl-3-oxo-1,4-pentadienyls and their evaluation as antiparasitic agents.

    PubMed

    Ud Din, Zia; Fill, Taicia Pacheco; de Assis, Francisco Favaro; Lazarin-Bidóia, Danielle; Kaplum, Vanessa; Garcia, Francielle Pelegrin; Nakamura, Celso Vataru; de Oliveira, Kleber Thiago; Rodrigues-Filho, Edson

    2014-02-01

    In this work the synthesis and antiparasitical activity of new 1,5-diaryl-3-oxo-1,4-pentadienyl derivatives are described. First, compounds 1a, 1b, 1c and 1d were prepared by acid-catalyzed aldol reaction between 2-butanone and benzaldehyde, anisaldehyde, p-N,N-dimethylaminobenzaldehyde and p-nitrobenzaldehyde. Reacting each of the methyl ketones 1a, 1b, 1c and 1d with the p-substituted benzaldehydes under basic-catalyzed aldol reaction, we further prepared compounds 2a-2p. All twenty compounds were evaluated for antiproliferative activity, particularly for promastigote of Leishmania amazonensis and epimastigote of Trypanosoma cruzi. All compounds showed good activity while nitro compounds 2i and 2k showed inhibition activity at a few μM.

  16. Integrated 1.3/1.5 μm cyclic AWG router for λ-tunable WDM/TDM-PON.

    PubMed

    Mizuno, Takayuki; Hashizume, Yasuaki; Yamada, Takashi; Tamaki, Shinya; Nakamura, Hirotaka; Kimura, Shunji; Itoh, Mikitaka; Takahashi, Hiroshi

    2012-12-10

    We propose a cyclic NxN AWG router that can multi/demultiplex upstream and downstream signals with different channel spacings in different wavelength regions. We fabricated a 4 x 4 AWG router for our novel λ-tunable WDM/TDM-PON using silica-based PLC technology and showed that it can cyclically multi/demultiplex both 20 nm-spaced and 200 GHz-spaced signals at 1.3 and 1.5 μm, respectively.

  17. Experimental preparation and UV/IR spectroscopic characterization of 1,3-dibutanal-1,2,4,5-tetroxane.

    PubMed

    Ayala, D A; Romero, J M; Jorge, N L; Gómez-Vara, M E; Jubert, A H; Castro, E A

    2006-06-01

    We report the experimental preparation of the 1,3-butanal-1,2,4,5-tetroxane by oxidation of glutataldehyde with oxygen peroxide in presence of concentrated sulfuric acid, following the Bayer and Viller method modified by Jorge et al. The UV and IR spectra are studied from the experimental and theoretical standpoint. A rather complete vibrational assignment was performed and the nature of the electronic transitions was discussed in detail.

  18. 5 7 Fe Emission Mössbauer Study on Gd 3 Ga 5 O 1 2 implanted with dilute 5 7 Mn

    NASA Astrophysics Data System (ADS)

    Krastev, P. B.; Gunnlaugsson, H. P.; Nomura, K.; Adoons, V.; Gerami, A. M.; Johnston, K.; Ncube, M.; Mantovan, R.; Masenda, H.; Matveyev, Y. A.; Mølholt, T. E.; Unzueta, I.; Bharuth-Ram, K.; Gislason, H.; Langouche, G.; Naidoo, D.; Ólafsson, S.

    2016-12-01

    57Fe emission Mössbauer spectroscopy has been applied to study the lattice location and properties of Fe in gadolinium gallium garnet Gd3Ga5 O 12 (GGG) single crystals in the temperature interval 300 - 563 K within the extremely dilute (<10-4 at.%) regime following the implantation of57Mn ( T 1 / 2= 1.5 min.) at ISOLDE/CERN. These results are compared with earlier Mössbauer spectroscopy study of Fe-doped gadolinium gallium garnet Gd3Ga5 O 12(GGG), with implantation fluences between 8×1015 and 6×1016 atoms cm-2. Three Fe components are observed in the emission Mössbauer spectra: (i) high spin Fe2+ located at damage sites due to the implantation process, (ii) high spin Fe3+ at substitutional tetrahedral Ga sites, and (iii) interstitial Fe, probably due to the recoil imparted on the daughter57∗Fe nucleus in the β - decay of57Mn. In contrast to high fluence57Fe implantation studies the Fe3+ ions are found to prefer the tetrahedral Ga site over the octahedral Ga site. No annealing stages are evident in the temperature range investigated. Despite the very low concentration, high-spin Fe3+ shows fast spin relaxation, presumably due to an indirect interaction between nearby gadolinium atoms.

  19. Benzene-1,3,5-triyl tris­(methane­sulfonate)

    PubMed Central

    Madrigal, Domingo; Aguirre, Gerardo; Vargas, Berenice

    2010-01-01

    In the mol­ecule of the title compound, C9H12O9S3, the two methanesulfonate groups re located one above and one below the ring plane. The C—O—S angle range is 119.3 (2)–121.1 (2)°. This conformation is different from that of the benzene analog 1,2,5-tris­(p-toluene­sulfonate), which is a three-legged ‘table’ with all fragments of the p-toluene­sulfonate on top of the benzene ring. In the crystal, the supra­molecular aggregation is completed by the presence of C—H⋯O hydrogen bonds. PMID:21580584

  20. A co-crystal of 3-(3,5-dinitro­benzo­yl)-1,1-dimethyl­thio­urea and N,N-dimethyl-3,5-dinitro­benzamide

    PubMed Central

    Saeed, Sohail; Rashid, Naghmana; Butcher, Ray J.; Öztürk Yildirim, Sema; Hussain, Rizwan

    2012-01-01

    In the title compound, C10H10N4O5S·C9H9N3O5, the amide groups of 3-(3,5-dinitro-benzo­yl)-1,1-dimethyl-thio­urea and N,N-dimethyl-3,5-dinitro-benzamide mol­ecules are oriented at dihedral angles of 39.13 (8) and 55.97 (11)°, respectively, to the attached benzene rings. In the crystal, the two mol­ecules are linked by an N—H⋯O hydrogen bond. Weak C—H⋯O link the mol­ecules into a sheet parallel to the bc plane. C—H⋯S inter­actions also occur. PMID:23284434

  1. Inactivation of ribulosebisphosphate carboxylase/oxygenase from Rhodospirillum rubrum and spinach with the new affinity label 2-bromo-1,5-dihydroxy-3-pentanone 1,5-bisphosphate

    SciTech Connect

    Donnelly, M.I.; Hartman, F.C.

    1981-11-16

    In an attempt to identify the active-site base believed to initiate catalysis by ribulosebisphosphate carboxylase, we have synthesized 2-bromo-1, 5-dihydroxy-3-pentanone 1,5-bisphosphate, a reactive analogue of a postulated intermediate of carboxylation. Although highly unstable, this compound can be shown to inactivate the carboxylases from both Rhodospirillum rubrum and spinach rapidly and irreversibly. Inactivation follows pseudo first-order kinetics, shows rate saturation and is greatly reduced by saturating amounts of the competitive inhibitor, 2-carboxyribitol 1,5-bisphosphate. The incorporation of reagent, quantified by reducing the modified carboxylases with (/sup 3/H)NaBH/sub 4/, shows that inactivation results from the modification of approximately one residue per catalytic subunit of the Rhodospirillum rubrum enzyme and less than one residue per protomeric unit of the spinach enzyme.

  2. Synthesis and Properties of [Bi0.5(Na1-xAgx)0.5]1-yBayTiO3 Piezoelectric Ceramics

    NASA Astrophysics Data System (ADS)

    Wu, Lang; Xiao, Ding-Quan; Lin, Dun-Min; Zhu, Jian-Guo; Yu, Ping

    2005-12-01

    A new group of ABO3-type lead-free piezoelectric ceramics, [Bi0.5(Na1-xAgx)0.5]1-yBayTiO3, was developed, and the corresponding invention patent was submitted. The ceramics were synthesized by the conventional ceramic sintering technique using electronic grade raw materials, and the preparation techniques are very stable and convenient. The crystalline phase, microstructure and electric properties of the ceramics were also investigated. All the ceramics have high densities of about 5.70-5.84 g/cm3, which are more than 95% of the theoretical values. This system provides high piezoelectric performances: d33=168 pC/N, kp=0.31 when x=0.06, y=0.06. Moreover, the samples doped with a moderate amount of Mn could increase the mechanical quality factor Qm and reduce the dielectric loss \\mathop{tg}δ simultaneously. The temperature dependence of piezoelectric properties measured show that at up to 180°C, d33 can still remain 126 pC/N for [Bi0.5(Na0.96Ag0.04)0.5]0.90Ba0.10TiO3 ceramics, which has a d33 of 137 pC/N at room temperature.

  3. Lattice Mn3+ Behaviors in Li4Ti5O12/LiNi0.5Mn1.5O4 Full Cells

    SciTech Connect

    Zheng, Jianming; Xiao, Jie; Nie, Zimin; Zhang, Jiguang

    2013-05-28

    High voltage spinels LiNi0.5Mn1.5O4 (LNMO) with different contents of residual Mn3+ ions have been evaluated in full cells using Li4Ti5O12 (LTO) as standard anode. Greatly improved cycling stability has been observed for all spinels in LTO-limited full cell, compared with those in LNMO-limited ones, while the underlying mechanisms are quite different. It has been discovered that the participation of active Mn3+ in the extended cycling and thus its observable contribution to Li+ diffusion kinetics depend on the limiting electrode and the sufficiency of Li+ ions. Potential Mn dissolution has also been discussed to identify the key factors that need to be considered to construct full cells employing high voltage spinel as the cathode.

  4. Behavior of the irreversibility line in the new superconductor La1.5+xBa1.5+x-yCayCu3Oz

    NASA Astrophysics Data System (ADS)

    Parra Vargas, C. A.; Pimentel, J. L.; Pureur, P.; Landínez Téllez, D. A.; Roa-Rojas, J.

    2012-08-01

    The irreversibility properties of high-Tc superconductors are of major importance for technological applications. For example, a high irreversibility magnetic field is a more desirable quality for a superconductor [1]. The irreversibility line in the H-T plane is constituted by experimental points, which divides the irreversible and reversible behavior of the magnetization. The irreversibility lines for series of La1.5+xBa1.5+x-yCayCu3Oz polycrystalline samples with different doping were investigated. The samples were synthesized using the usual solid estate reaction method. Rietveld-type refinement of x-ray diffraction patterns permitted to determine the crystallization of material in a tetragonal structure. Curves of magnetization ZFC-FC for the system La1.5+xBa1.5+x-yCayCu3Oz, were measured in magnetic fields of the 10-20,000 Oe, and allowed to obtain the values for the irreversibility and critical temperatures. The data of irreversibility temperature allowed demarcating the irreversibility line, Tirr(H). Two main lines are used for the interpretation of the irreversibility line: one of those which suppose that the vortexes are activated thermally and the other proposes that associated to Tirr a phase transition occurs. The irreversibility line is described by a power law. The obtained results allow concluding that in the system La1.5+xBa1.5+x-yCayCu3Oz a characteristic bend of the Almeida-Thouless (AT) tendency is dominant for low fields and a bend Gabay-Toulouse (GT) behavior for high magnetic fields. This feature of the irreversibility line has been reported as a characteristic of granular superconductors and it corroborates the topological effects of vortexes mentioned by several authors [1,2].

  5. Structural and Biochemical Studies of the 5 - gt 3 Exoribonuclease Xrn1

    SciTech Connect

    J Chang; S Xiang; K Xiang; J Manley; L Tong

    2011-12-31

    The 5' {yields} 3' exoribonucleases (XRNs) have important functions in transcription, RNA metabolism and RNA interference. The structure of Rat1 (also known as Xrn2) showed that the two highly conserved regions of XRNs form a single, large domain that defines the active site of the enzyme. Xrn1 has a 510-residue segment after the conserved regions that is required for activity but is absent from Rat1/Xrn2. Here we report the crystal structures of Kluyveromyces lactis Xrn1 (residues 1-1,245, E178Q mutant), alone and in complex with a Mn{sup 2+} ion in the active site. The 510-residue segment contains four domains (D1-D4), located far from the active site. Our mutagenesis and biochemical studies show that their functional importance results from their ability to stabilize the conformation of the N-terminal segment of Xrn1. These domains might also constitute a platform that interacts with protein partners of Xrn1.

  6. S-substituted 3,5-dinitrophenyl 1,3,4-oxadiazole-2-thiols and tetrazole-5-thiols as highly efficient antitubercular agents.

    PubMed

    Karabanovich, Galina; Němeček, Jan; Valášková, Lenka; Carazo, Alejandro; Konečná, Klára; Stolaříková, Jiřina; Hrabálek, Alexandr; Pavliš, Oto; Pávek, Petr; Vávrová, Kateřina; Roh, Jaroslav; Klimešová, Věra

    2017-01-27

    Two new classes of antitubercular agents, namely 5-alkylsulfanyl-1-(3,5-dinitrophenyl)-1H-tetrazoles and 2-alkylsulfanyl-5-(3,5-dinitrophenyl)-1,3,4-oxadiazoles, and their structure-activity relationships are described. These compounds possessed excellent activity against Mycobacterium tuberculosis, including the clinically isolated multidrug (MDR) and extensively drug-resistant (XDR) strains, with no cross resistance with first or second-line anti-TB drugs. The minimum inhibitory concentration (MIC) values of the most promising compounds reached 0.03 μM. Furthermore, these compounds had a highly selective antimycobacterial effect because they were completely inactive against 4 gram positive and 4 gram negative bacteria and eight fungal strains and had low in vitro toxicity for four mammalian cell lines, including hepatic cell lines HepG2 and HuH7. Although the structure-activity relationship study showed that the presence of two nitro groups is highly beneficial for antimycobacterial activity, the analogues with a trifluoromethyl group instead of one of the nitro groups maintained a high antimycobacterial activity, which indicates the possibility for further structural optimization of this class of antitubercular agents.

  7. Microstructural examination of V-(3-6%)Cr-(3-5%)Ti irradiated in the ATR-A1 experiment

    SciTech Connect

    Gelles, D.S.

    1998-09-01

    Microstructural examination results are reported for four heats of V-(3-6%)Cr-(3-5%)Ti irradiated in the ATR-A1 experiment to {approximately}4 dpa at {approximately}200 and 300 C to provide an understanding of the microstructural evolution that may be associated with degradation of mechanical properties. Fine precipitates were observed in high density intermixed with small defect clusters for all conditions examined following the irradiation. The irradiation-induced precipitation does not appear to be affected by preirradiation heat treatment or composition.

  8. Unidirectional growth and characterization of 1,3,5-triphenylbenzene single crystals

    NASA Astrophysics Data System (ADS)

    Govindan, V.; Dhatchayani, S.; Sarala, N.; Sankaranarayanan, K.

    2016-05-01

    1,3,5-Triphenylbenzene single crystals has been grown by both conventional slow evaporation and Unidirectional Sankaranarayanan-Ramasamy method. Colourless, highly transparent crystal of size 20 mm × 10 mm × 3mm with well defined morphology was grown from slow evaporation solution method and <111>-oriented unidirectional bulk single crystal of size 23 mm length and 23 mm diameter was grown by the SR method. From the PXRD measurement the material has been crystallized in orthorhombic crystal system. The functional groups were assessed by the use of FTIR analysis. The optical parameter of the grown crystal was obtained from UV-visible spectral analysis and the cutoff wavelength was observed at 247 nm. Mechanical and thermal properties of the grown crystals were carried out from Vicker's hardness test method and TG-DSC analysis respectively. From the TG-DSC studies, the melting points were confirmed at 172°C and no decompose or dissociation was observed. The powder Kurtz method confirms that 1,3,5-Triphenylbenzene has second harmonic generation (SHG) and the SHG efficiency was found to be 0.7 times that of KDP.

  9. Observations in the 1.3 and 1.5 THz atmospheric windows with the Receiver Lab Telescope

    NASA Technical Reports Server (NTRS)

    Marrone, Daniel P.; Blundell, Raymond; Tong, Edward; Paine, Scott N.; Loudkov, Denis; Kawamura, Jonathan H.; Luhr, Daniel; Barrientos, Claudio

    2005-01-01

    The Receiver Lab Telescope (RLT) is a groundbased terahertz telescope; it is currently the only instrument producing astronomical data between 1 and 2 THz. The capabilities of the RLT have been expanding since observations began in late 2002. Initial observations were limited to the 850 GHz and 1.03 THz windows due to the availability of solid state local oscillators. In the last year we have begun observations with new local oscillators for the 1.3 and 1.5 THz atmospheric windows.

  10. Theoretical studies and spectroscopic characterization of novel 4-methyl-5-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)benzene-1,2-diol

    NASA Astrophysics Data System (ADS)

    Soleimani Amiri, Somayeh; Makarem, Somayeh; Ahmar, Hamid; Ashenagar, Samaneh

    2016-09-01

    The structural, electronic, and spectroscopic properties of 4-methyl-5-((5-phenyl-1,3,4 oxadiazol-2-yl)thio)benzene-1,2-diol (MPOTB) have been carried out at ab initio and DFT levels. A detailed study of geometrical parameters, Infrared spectrum, chemical shifts (13C NMR, 1H NMR), and electronic properties of the title compound is presented. The correlation between the theoretical and the experimental 13C, and 1H chemical shifts of MPOTB were about 1.02-1.03 and 0.98-1.00, respectively. The electronic properties, such as molecular electrostatic potential, NBO atomic charges, HOMO and LUMO energies were performed at above levels. Rather high hardness of MPOTB introduces it as a stable molecule. As a result, the calculated findings were compared with the observed values and generally found to be in good agreement.

  11. Synthesis, structural characterization and theoretical approach of 3-(2,6-dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

    PubMed

    Ni, Haiwei; Zhang, Yu; Zhang, Fang; Zhao, Jianying; Wu, Liubi; Chu, Xiaozhong

    2015-03-05

    3-(2,6-Dichlorobenzyl)-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine (DNOI) was synthesized and characterized by X-ray diffraction, FT-IR, FT-Raman and UV-Vis spectra. The X-ray diffraction study showed that DNOI has a one dimensional configuration, due to the intermolecular C9H⋯O1 and N4H⋯O2 hydrogen bonds. The benzene ring and the oxadiazine rings are tilted with respect to each other by 63.07° (C3N1C5C6). Vibrational spectra and electronic spectra measurements were made for the compound. Optimized geometrical structure and harmonic vibrational frequencies were computed with DFT (B3LYP, B3P86, and M062X) methods using 6-311++G(d,p) basis set. Assignments of the observed spectra were proposed. The equilibrium geometries computed by all of the methods were compared with X-ray diffraction results. The absorption spectra of the title compound were computed both in gas phase and in CH3OH solution using TD-B3LYP/6-311++G(d,p) and PCM-B3LYP/6-311++G(d,p) approaches, respectively. The calculated results provide a good description of positions of the bands maxima in the observed electronic spectrum. Temperature dependence of thermodynamic parameters in the range of 100-1000K were determined, entropy, heat capacity and enthalpy changes were increasing with temperature increasing, while for Gibbs free energy is decreasing with temperature increasing. The bond orbital occupancies, contribution from parent natural bond orbital (NBO), the natural atomic hybrids was calculated and discussed.

  12. DFT study on energetic tetrazolo-[1,5-b]-1,2,4,5-tetrazine and 1,2,4-triazolo-[4,3-b]-1,2,4,5-tetrazine derivatives.

    PubMed

    Wei, Tao; Zhu, Weihua; Zhang, Jingjing; Xiao, Heming

    2010-07-15

    The heats of formation (HOFs) for a series of tetrazolo-[1,5-b]-1,2,4,5-tetrazine (TETZ) and 1,2,4-triazolo-[4,3-b]-1,2,4,5-tetrazine (TTZ) derivatives were studied by using density functional theory. The results show that the substitution of the -N(3) or -N(NO(2))(2) group in the TETZ or TTZ ring extremely enhances its HOF values. For monosubstituted case, attachment of a substituent to position 8 in the TETZ or TTZ ring will increase its energy gaps except for the derivatives with the -NO(2) group. It is also found that the energy gap of TTZ can be tuned by incorporating a substituent into different positions in the parent ring. The substitution of the -NH(2) group in the TETZ ring is favorable for enhancing its thermal stability. For the TTZ ring, different substituted positions and number of the substituent might affect its thermal stability. The calculated detonation properties indicate that incorporating the -NO(2), -NF(2), -ONO(2), or -N(NO(2))(2) group into the TETZ or TTZ ring is very helpful for enhancing its detonation performance. Considered the detonation performance and thermal stability, four derivatives may be regarded as the promising candidates of high-energy density materials (HEDMs).

  13. Crystallization Kinetics of Fe76.5-x C6.0Si3.3B5.5P8.7Cu x (x = 0, 0.5, and 1 at. pct) Bulk Amorphous Alloy

    NASA Astrophysics Data System (ADS)

    Jung, Hyo Yun; Stoica, Mihai; Yi, Seonghoon; Kim, Do Hyang; Eckert, Jürgen

    2014-08-01

    The influence of Cu on crystallization kinetics of Fe76.5-x C6.0Si3.3B5.5P8.7Cu x (x = 0, 0.5, and 1 at. pct) bulk amorphous alloys was investigated by isothermal and isochronal differential scanning calorimetry combined with X-ray diffraction. The thermal analysis revealed that the crystallization of the amorphous matrix proceeds through at least two exothermic events. The Cu-free glassy alloy forms by primary crystallization the metastable Fe23C6 phase, while upon 0.5 at. pct Cu addition the primary crystallized phase is α-Fe. The activation energy for crystallization, calculated using both Kissinger and Ozawa methods, decreases from about 500 kJ/mol to about 330 kJ/mol. Further increase of Cu addition to 1 at. pct promotes the concomitant crystallization of several phases, as α-Fe, FeB, Fe3C, and Fe2P. In order to understand the crystallization behavior of the alloys as a function of Cu content, the Avrami exponent n, evaluated from the Johnson-Mehl-Avrami equation, was in details analyzed. The current study reveals that the minor Cu addition plays a crucial role at the initial stage of the crystallization. Among the studied alloys, the glassy samples with 0.5 at. pct Cu addition have the optimum compositional condition for the single α-Fe formation with a high nucleation rate.

  14. Crystallization Kinetics of Fe76.5- x C6.0Si3.3B5.5P8.7Cu x ( x = 0, 0.5, and 1 at. pct) Bulk Amorphous Alloy

    NASA Astrophysics Data System (ADS)

    Jung, Hyo Yun; Stoica, Mihai; Yi, Seonghoon; Kim, Do Hyang; Eckert, Jürgen

    2015-06-01

    The influence of Cu on crystallization kinetics of Fe76.5- x C6.0Si3.3B5.5P8.7Cu x ( x = 0, 0.5, and 1 at. pct) bulk amorphous alloys was investigated by isothermal and isochronal differential scanning calorimetry combined with X-ray diffraction. The thermal analysis revealed that the crystallization of the amorphous matrix proceeds through at least two exothermic events. The Cu-free glassy alloy forms by primary crystallization the metastable Fe23C6 phase, while upon 0.5 at. pct Cu addition the primary crystallized phase is α-Fe. The activation energy for crystallization, calculated using both Kissinger and Ozawa methods, decreases from about 500 kJ/mol to about 330 kJ/mol. Further increase of Cu addition to 1 at. pct promotes the concomitant crystallization of several phases, as α-Fe, FeB, Fe3C, and Fe2P. In order to understand the crystallization behavior of the alloys as a function of Cu content, the Avrami exponent n, evaluated from the Johnson-Mehl-Avrami equation, was in details analyzed. The current study reveals that the minor Cu addition plays a crucial role at the initial stage of the crystallization. Among the studied alloys, the glassy samples with 0.5 at. pct Cu addition have the optimum compositional condition for the single α-Fe formation with a high nucleation rate.

  15. Synthesis, crystal structure and DFT studies of N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide

    NASA Astrophysics Data System (ADS)

    Gautam, P.; Gautam, D.; Chaudhary, R. P.

    2013-12-01

    The title compound N-(4-acetyl-5,5-dimethyl-4,5-dihydro-1,3,4-thiadiazol-2-yl)acetamide ( III) was obtained from the reaction of 2-(propan-2-ylidene)hydrazinecarbothioamide ( II) with acetic anhydride instead of formation of the desired thiosemcarbazide derivative of Meldrum acid. The structures of II and III were established by elemental analysis, IR, NMR, Mass and X-ray crystallographic studies. II crystallizes in triclinic system, sp. gr. Z = 2; III crystallizes in the monoclinic system, sp. gr. P21/ c, Z = 8. Density functional theory (DFT) calculations have been carried out for III. 1H and 13C NMR of III has been calculated and correlated with experimental results.

  16. X-ray diffraction investigation of 1-phenyl-3-isopropyl-5-(benzothiazol-2-yl)formazan

    NASA Astrophysics Data System (ADS)

    Slepukhin, P. A.; Pervova, I. G.; Rezinskikh, Z. G.; Lipunova, G. N.; Gorbatenko, Yu. A.; Lipunov, I. N.

    2008-01-01

    The crystal structure of 1-phenyl-3-isopropyl-5-(benzothiazol-2-yl)formazan is investigated using X-ray diffraction. The compound crystallizes in the form of two crystallographically independent molecules ( A and B) in identical conformations that are stabilized by intermolecular hydrogen bonds. The intermolecular hydrogen bonds N-H…N (N…N, 2.892 and 2.939 Å) link molecules into AB dimers. Both molecules have a flattened structure, except for the isopropyl fragment. The bonds in the formazan chains are delocalized. Molecules A and B have close geometric characteristics.

  17. Preconcentration of cadmium and zinc with 1-phenyl-2, 3-dimethlypyrazolone-5-thione

    SciTech Connect

    Bikkulova, A.T.

    1985-08-20

    This paper attempts to ascertain the possibility of use of 1-phenyl-2,3-dimethyl-pyrazolone-5-thione (thiopyrine) for cadmium and zinc concentration in waste waters of oil refineries for their subsequent determination. Cadmium and zinc complexing with thiopyrine in aqueous solutions was studied by the distribution method. Cadmium and zinc in waste waters were determined by a neutron activation technique. The elemental composition and certain properties of halide complexes of cadmium and zinc with thiopyrine are shown. The constants of chloroform extraction of iodide complexes of cadmium and zinc with thiopyrine are shown.

  18. RCRA and operational monitoring 1994 fiscal year work plan, WBS 1.5.3

    SciTech Connect

    Not Available

    1993-12-01

    RCRA & Operational Monitoring (ROM) Program Office manages the direct funded Resource Conservation Recovery Act (RCRA) and Operational Monitoring under Work Breakdown Structure (WBS) 1.5.3. The ROM Program Office is a Branch of liquid Waste Disposal, a part of Restoration and Remediation of Westinghouse Hanford Company (WHC). The Fiscal Year Work Plan (FYWP) takes it direction from the Multi-Year Program Plan (MYPP). The FYWP provides the near term, enhanced details for the Program Office to use as baseline Cost, Scope and Schedule. Changs Control administered during the fiscal year is against the baseline provided by the FYWP.

  19. A far- and mid-infrared study of HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) under high pressure

    NASA Astrophysics Data System (ADS)

    Pravica, Michael; Galley, Martin; Kim, Eunja; Weck, Philippe; Liu, Zhenxian

    2010-11-01

    We report two separate synchrotron FTIR measurements of the high explosive HMX at ambient temperature and static high pressure in the far- (100-500 cm -1) and mid- (500-3200 cm -1) infrared (IR) regions up to ˜30 GPa. The sample for the far-IR experiment was loaded with no pressure-transmitting medium and the sample for the mid-IR study utilized a KBr pressurizing medium. Two possible phase transitions were observed near 5 and 12 GPa (likely into the ∈ phase). A phase transition was observed near 25 GPa probably into the δ phase. Pressure cycling in both experiments found no irreversible damage within this pressure range.

  20. Enantiopure 1,4,5-trisubstituted 1,2,3-triazoles from carbohydrates: applications of organoselenium chemistry.

    PubMed

    Bhaumik, Atanu; Samanta, Supravat; Pathak, Tanmaya

    2014-08-01

    A wide range of stable vinyl selenone-modified furanosides has been synthesized for the first time. These 2π-partners undergo 1,3-dipolar cycloaddition reactions with a wide range of organic azides to afford enantiopure trisubstituted triazoles. Furanosyl rings opened up during triazole synthesis to generate polyfunctionalized molecules, ready to undergo further transformations. This strategy is one of the most convenient methods for the synthesis of enantiopure 1,4,5-trisubstituted 1,2,3-triazoles where the chiral components are attached to C-4 or C-5 position of triazole ring. These triazoles are formed in a regioselective manner, and several pairs of regioisomeric triazoles have also been synthesized. The approach affords densely functionalized triazoles, which are amenable to further modifications because of the presence of aldehyde and hydroxyl groups. This powerful and practical route adds to the arsenals of chemists and biologists interested in the synthesis and applications of triazoles.

  1. Pharmacophore Elucidation and Molecular Docking Studies on 5-Phenyl-1-(3-pyridyl)-1H-1,2,4-triazole-3-carboxylic Acid Derivatives as COX-2 Inhibitors

    PubMed Central

    Lindner, Marc; Sippl, Wolfgang; Radwan, Awwad A.

    2010-01-01

    A set of 5-phenyl-1-(3-pyridyl)-1H-1,2,4-triazole-3-carboxylic acid derivatives (16–32) showing anti-inflammatory activity was analyzed using a three-dimensional qualitative structure-selectivity relationship (3D QSSR) method. The CatalystHipHop approach was used to generate a pharmacophore model for cyclooxygenase-2 (COX-2) inhibitors based on a training set of 15 active inhibitors (1–15). The degree of fitting of the test set compounds (16–32) to the generated hypothetical model revealed a qualitative measure of the more or less selective COX-2 inhibition of these compounds. The results indicate that most derivatives (16, 18, 20–25, and 30–32) are able to effectively satisfy the proposed pharmacophore geometry using energy accessible conformers (Econf < 20 kcal/mol). In addition, the triazole derivatives (16–32) were docked into COX-1 and COX-2 X-ray structures, using the program GOLD. Based on the docking results it is suggested that several of these novel triazole derivatives are active COX inhibitors with a significant preference for COX-2. In principle, this work presents an interesting, comprehensive approach to theoretically predict the mode of action of compounds that showed anti-inflammatory activity in an in vivo model. PMID:21179343

  2. Structure-activity study for (bis)ureidopropyl- and (bis)thioureidopropyldiamine LSD1 inhibitors with 3-5-3 and 3-6-3 carbon backbone architectures.

    PubMed

    Nowotarski, Shannon L; Pachaiyappan, Boobalan; Holshouser, Steven L; Kutz, Craig J; Li, Youxuan; Huang, Yi; Sharma, Shiv K; Casero, Robert A; Woster, Patrick M

    2015-04-01

    Methylation at specific histone lysine residues is a critical post-translational modification that alters chromatin architecture, and dysregulated lysine methylation/demethylation is associated with the silencing of tumor suppressor genes. The enzyme lysine-specific demethylase 1 (LSD1) complexed to specific transcription factors catalyzes the oxidative demethylation of mono- and dimethyllysine 4 of histone H3 (H3K4me and H3K4me2, respectively). We have previously reported potent (bis)urea and (bis)thiourea LSD1 inhibitors that increase cellular levels of H3K4me and H3K4me2, promote the re-expression of silenced tumor suppressor genes and suppress tumor growth in vitro. Here we report the design additional (bis)urea and (bis)thiourea LSD1 inhibitors that feature 3-5-3 or 3-6-3 carbon backbone architectures. Three of these compounds displayed single-digit IC50 values in a recombinant LSD1 assay. In addition, compound 6d exhibited an IC50 of 4.2μM against the Calu-6 human lung adenocarcinoma line, and 4.8μM against the MCF7 breast tumor cell line, in an MTS cell viability assay. Following treatment with 6b-6d, Calu-6 cells exhibited a significant increase in the mRNA expression for the silenced tumor suppressor genes SFRP2, HCAD and p16, and modest increases in GATA4 message. The compounds described in this paper represent the most potent epigenetic modulators in this series, and have potential for use as antitumor agents.

  3. Structure-activity study for (bis)ureidopropyl- and (bis)thioureidopropyldiamine LSD1 inhibitors with 3-5-3 and 3-6-3 carbon backbone architectures

    PubMed Central

    Nowotarski, Shannon L.; Pachaiyappan, Boobalan; Holshouser, Steven L.; Kutz, Craig J.; Li, Youxuan; Huang, Yi; Sharma, Shiv K.; Casero, Robert A.; Woster, Patrick M.

    2015-01-01

    Methylation at specific histone lysine residues is a critical post-translational modification that alters chromatin architecture, and dysregulated lysine methylation/demethylation is associated with the silencing of tumor suppressor genes. The enzyme lysine-specific demethylase 1 (LSD1) complexed to specific transcription factors catalyzes the oxidative demethylation of mono- and dimethyllysine 4 of histone H3 (H3K4me and H3K4me2 respectively). We have previously reported potent (bis)urea and (bis)thiourea LSD1 inhibitors that increase cellular levels of H3K4me and H3K4me2, promote the re-expression of silenced tumor suppressor genes and suppress tumor growth in vitro. Here we report the design additional (bis)urea and (bis)thiourea LSD1 inhibitors that feature 3-5-3 or 3-6-3 carbon backbone architectures. Three of these compounds displayed single-digit IC50 values in a recombinant LSD1 assay. In addition, compound 6d exhibited an IC50 of 4.2 μM against the Calu-6 human lung adenocarcinoma line, and 4.8 μM against the MCF7 breast tumor cell line, in an MTS cell viability assay. Following treatment with 6b–6d, Calu-6 cells exhibited a significant increase in the mRNA expression for the silenced tumor suppressor genes SFRP2, HCAD and p16, and modest increases in GATA4 message. The compounds described in this paper represent the most potent epigenetic modulators in this series, and have potential for use as antitumor agents. PMID:25725609

  4. Crystal structures of (Z)-5-[2-(benzo[b]thio-phen-2-yl)-1-(3,5-di-meth-oxy-phen-yl)ethen-yl]-1H-tetra-zole and (Z)-5-[2-(benzo[b]thio-phen-3-yl)-1-(3,4,5-tri-meth-oxy-phen-yl)ethen-yl]-1H-tetra-zole.

    PubMed

    Penthala, Narsimha Reddy; Yadlapalli, Jaishankar K B; Parkin, Sean; Crooks, Peter A

    2016-05-01

    (Z)-5-[2-(Benzo[b]thio-phen-2-yl)-1-(3,5-di-meth-oxy-phen-yl)ethen-yl]-1H-tetrazole methanol monosolvate, C19H16N4O2S·CH3OH, (I), was prepared by the reaction of (Z)-3-(benzo[b]thio-phen-2-yl)-2-(3,5-di-meth-oxy-phen-yl)acrylo-nitrile with tri-butyl-tin azide via a [3 + 2]cyclo-addition azide condensation reaction. The structurally related compound (Z)-5-[2-(benzo[b]thio-phen-3-yl)-1-(3,4,5-tri-meth-oxy-phen-yl)ethen-yl]-1H-tetra-zole, C20H18N4O3S, (II), was prepared by the reaction of (Z)-3-(benzo[b]thio-phen-3-yl)-2-(3,4,5-tri-meth-oxy-phen-yl)acrylo-nitrile with tri-butyl-tin azide. Crystals of (I) have two mol-ecules in the asymmetric unit (Z' = 2), whereas crystals of (II) have Z' = 1. The benzo-thio-phene rings in (I) and (II) are almost planar, with r.m.s deviations from the mean plane of 0.0084 and 0.0037 Å in (I) and 0.0084 Å in (II). The tetra-zole rings of (I) and (II) make dihedral angles with the mean planes of the benzo-thio-phene rings of 88.81 (13) and 88.92 (13)° in (I), and 60.94 (6)° in (II). The di-meth-oxy-phenyl and tri-meth-oxy-phenyl rings make dihedral angles with the benzo-thio-phene rings of 23.91 (8) and 24.99 (8)° in (I) and 84.47 (3)° in (II). In both structures, mol-ecules are linked into hydrogen-bonded chains. In (I), these chains involve both tetra-zole and methanol, and are parallel to the b axis. In (II), mol-ecules are linked into chains parallel to the a axis by N-H⋯N hydrogen bonds between adjacent tetra-zole rings.

  5. Spectroscopy of single Pr3+ ion in LaF3 crystal at 1.5 K

    PubMed Central

    Nakamura, Ippei; Yoshihiro, Tatsuya; Inagawa, Hironori; Fujiyoshi, Satoru; Matsushita, Michio

    2014-01-01

    Optical read-out and manipulation of the nuclear spin state of single rare-earth ions doped in a crystal enable the large-scale storage and the transport of quantum information. Here, we report the photo-luminescence excitation spectroscopy results of single Pr3+ ions in a bulk crystal of LaF3 at 1.5 K. In a bulk sample, the signal from a single ion at the focus is often hidden under the background signal originating from numerous out-of-focus ions in the entire sample. To combine with a homemade cryogenic confocal microscope, we developed a reflecting objective that works in superfluid helium with a numerical aperture of 0.99, which increases the signal by increasing the solid angle of collection to 1.16π and reduces the background by decreasing the focal volume. The photo-luminescence excitation spectrum of single Pr3+ was measured at a wing of the spectral line of the 3H4 → 3P0 transition at 627.33 THz (477.89 nm). The spectrum of individual Pr3+ ions appears on top of the background of 60 cps as isolated peaks with intensities of 20–30 cps and full-width at half-maximum widths of approximately 3 MHz at an excitation intensity of 80 W cm−2. PMID:25482137

  6. 3-Glucosylated 5-amino-1,2,4-oxadiazoles: synthesis and evaluation as glycogen phosphorylase inhibitors

    PubMed Central

    Donnier-Maréchal, Marion; Goyard, David; Folliard, Vincent; Docsa, Tibor; Gergely, Pal; Praly, Jean-Pierre

    2015-01-01

    Summary Glycogen phosporylase (GP) is a promising target for the control of glycaemia. The design of inhibitors binding at the catalytic site has been accomplished through various families of glucose-based derivatives such as oxadiazoles. Further elaboration of the oxadiazole aromatic aglycon moiety is now reported with 3-glucosyl-5-amino-1,2,4-oxadiazoles synthesized by condensation of a C-glucosyl amidoxime with N,N’-dialkylcarbodiimides or Vilsmeier salts. The 5-amino group introduced on the oxadiazole scaffold was expected to provide better inhibition of GP through potential additional interactions with the enzyme’s catalytic site; however, no inhibition was observed at 625 µM. PMID:25977724

  7. 1,3,5-Tris(pyridin-3-yl)-2,4-diaza­penta-1,4-diene

    PubMed Central

    Quiroa-Montalván, Claudia M.; Aguirre, Gerardo; Parra-Hake, Miguel

    2012-01-01

    In the solid state, the structure of the title compound, C18H15N5, is stabilized by weak C—H⋯N interactions. Mol­ecules are arranged in layers parallel to the bc plane forming an inter­esting supra­molecular structure. PMID:22412625

  8. Photo- and thermochromic spirans. 16. * 2-oxo-3-phenyl-5,5-dimethylspiro(1,3-oxazolidine-4,2'-(2H) chromenes)

    SciTech Connect

    Luk'yanov, B.S.; Chernysh, Y.E.; Minkin, V.I.; Nivorozhkin, L.E.

    1986-02-01

    New spirans of the 5,5-dimethyl-3-phenyl-2-oxazolidone series that display photochromic properties in alcohol solutions at about-80/sup 0/C were synthesized. The photoinduced forms are characterized by the presence of two long-wave absorption bands at 350-420 nm and 500-650 nm. The /sup 1/H and /sup 13/C NMR spectra were studied. Anisochronicity of the diastereotopic methyl groups of the oxazolidone ring shows up respectively. only in the /sup 13/C NMR spectra.

  9. Tuning of Cr3+ ions doping on the magnetic and magnetocaloric properties of La0.5Sr0.5Mn1-xCrxO3

    NASA Astrophysics Data System (ADS)

    Shang, C.; Xia, Z. C.; Wei, M.; Jin, Z.; Chen, B. R.; Shi, L. R.; Xiao, G. L.; Huang, S.

    2016-12-01

    The effects of Cr3+ ions doping on the magnetic and magnetocaloric properties of manganites La0.5Sr0.5Mn1-xCrxO3 (x=0.05, 0.1, 0.15, and 0.2) have been investigated. The magnetization measurements show that a ferromagnetic cluster behavior is induced by Cr3+ dopants and the paramagnetic to ferromagnetic transition temperature TC decreases from 319 to 251 K with increasing Cr3+ content from 0.05 to 0.2. The positive slope of the Arrott plots near TC indicates a second order phase transition. The magnetic entropy change (-ΔSM) is estimated from the isothermal magnetization measurements, and the maximum of the magnetic entropy change (-ΔSmaxM) near TC shows a power law dependence of magnetic field: -ΔSmaxM = m(μ0 H) n with n being close to the predicted value 2/3. The experimental results suggest that the magnetic entropy change and TC can be tuned by changing the Cr3+ ions doping level, which offers an effective method for finding an optimal doping level for magnetic refrigeration near room temperature.

  10. Effect of CYP3A4∗1G and CYP3A53 Polymorphisms on Pharmacokinetics and Pharmacodynamics of Ticagrelor in Healthy Chinese Subjects

    PubMed Central

    Liu, Shuaibing; Shi, Xiangfen; Tian, Xin; Zhang, Xiaojian; Sun, Zhiyong; Miao, Liyan

    2017-01-01

    Ticagrelor is the first reversible, direct-acting, potent P2Y12 receptor antagonist in management of acute coronary syndromes. It is rapidly absorbed and extensively metabolized. AR-C124910XX, the major active metabolite, antagonizes the P2Y12 receptor at approximately equal potency. The metabolism of ticagrelor to AR-C124910XX involves CYP3A4 and CYP3A5. CYP3A polymorphisms have been well documented, and CYP3A4∗1G (g.20230G>A, rs2242480) and CYP3A53 (g.6986A>G, rs776746) are the most important single nucleotide polymorphisms in Chinese. Genetic differences in CYP3A4 and CYP3A5 expression in human volunteers and patients might affect the clearance of ticagrelor or AR-C124910XX in vivo resulting in subsequent variable patient response. Thus, this study is designed to explore the effects of CYP3A4∗1G and CYP3A53 polymorphisms on the pharmacokinetics and pharmcodynamics of ticagrelor in healthy Chinese subjects. The results indicated that the CYP3A4∗1G polymorphism significantly influenced the pharmacokinetics of AR-C124910XX, and it may be more important than CYP3A53 with respect to influencing ticagrelor pharmacokinetics by increasing CYP3A4 activity. However, the significant effect of CYP3A4∗1G polymorphism on AR-C124910XX plasma levels did not translate into detectable effect on inhibition of platelet aggregation. Therefore, it seems not necessary to adjust the dosage of ticagrelor according to the CYP3A4 or 3A5 genotype.

  11. Cytosolic free Ca2+ oscillations induced by diadenosine 5',5"'-P1,P3-triphosphate and diadenosine 5',5"'-P1,P4-tetraphosphate in single rat hepatocytes are indistinguishable from those induced by ADP and ATP respectively.

    PubMed

    Green, A K; Cobbold, P H; Dixon, C J

    1995-09-01

    Diadenosine 5',5"'-P1,P3-triphosphate (Ap3A) and diadenosine 5',5"'-P1,P4-tetraphosphate (Ap4A) induce distinctive patterns of [Ca2+]i oscillations in single rat hepatocytes. We show here that [Ca2+]i oscillations induced by Ap3A and ADP are indistinguishable and that [Ca2+]i oscillations induced by Ap4A closely resemble those induced by ATP. These similarities embrace the following: (1) ADP and Ap3A invariably induce [Ca2+]i transients of short duration (approx. 9 s). Ap4A, like ATP, can induce, depending upon the individual cell, either transients of short duration (approx. 9 s), transients of much longer duration or a mixture of short and long transients within a single response. We show here that the pattern of oscillations induced by Ap4A is similar to that induced by ATP in the same hepatocyte. (2) Elevated intracellular cyclic AMP concentration modulates Ap3A-induced transients, like ADP-induced transients, through an increase in both the peak [Ca2+]i and the frequency of the transients. In contrast, Ap4A-induced transients, like ATP-induced transients, develop an increased duration or a sustained rise in [Ca2+]i, with no rise in peak [Ca2+]i. (3) Ap3A-induced transients, like ADP-induced transients, are abolished by low concentrations of the phorbol ester 4 beta-phorbol 12,13-dibutyrate (PDB; 5-10 nM), whereas long Ap4A-induced transients, like long ATP-induced transients, are refractory to high concentrations of PDB (100 nM). We propose that the [Ca2+]i oscillations induced in rat hepatocytes by Ap3A are mediated by the same purinoceptor that mediates the effects of ADP, whereas the oscillations induced by Ap4A are mediated by the same purinoceptor(s) that mediate the effects of ATP.

  12. Electronic Structure and Multisite Basicity of the Pyramidal Phosphinidene-Bridged Dimolybdenum Complex [Mo2(η(5)-C5H5)(μ-κ(1):κ(1),η(5)-PC5H4)(η(6)-C6H3(t)Bu3)(CO)2(PMe3)].

    PubMed

    Albuerne, Isabel G; Alvarez, M Angeles; García, M Esther; García-Vivó, Daniel; Ruiz, Miguel A

    2015-10-19

    The title phosphinidene complex could be sequentially protonated with HBF4·OEt2 or [H(OEt2)2](BAr'4) to give the phosphido-bridged derivatives [Mo2Cp(μ-κ(1):κ(1),η(5)-HPC5H4)(η(6)-HMes*)(CO)2(PMe3)]X and then the hydrides [Mo2Cp(H)(μ-κ(1):κ(1),η(5)-HPC5H4)(η(6)-HMes*)(CO)2(PMe3)]X2 (X = BF4, BAr'4; Ar' = 3,5-C6H3(CF3)2; Mes* = 2,4,6-C6H2(t)Bu3). Density functional theory (DFT) calculations revealed that the most favored site for initial electrophilic attack is the metallocene Mo atom, but attachment of the electrophile to the phosphinidene P atom gives more stable products. This was in agreement with all other reactions investigated, which invariably involved the attachment of the added electrophile at the P site. Thus, the title compound reacted with S8 at 223 K to give the thiophosphinidene-bridged complex [Mo2Cp{μ-κ(1):κ(1),η(5)-P(S)C5H4}(η(6)-HMes*)(CO)2(PMe3)], a poorly stable molecule which reacted with MeI at room temperature to give the corresponding thiolatophosphido derivative, isolated as [Mo2Cp{μ-κ(1):κ(1),η(5)-P(SMe)C5H4}(η(6)-HMes*)(CO)2(PMe3)](BAr'4) (P-S = 2.128(4) Å) after anion exchange with Na(BAr'4). Reaction of the title compound with MeI proceeded smoothly to give the corresponding methylphosphido derivative, isolated analogously as [Mo2Cp{μ-κ(1):κ(1),η(5)-P(Me)C5H4}(η(6)-HMes*)(CO)2(PMe3)](BAr'4). The related complex [Mo2Cp{μ-κ(1):κ(1),η(5)-P(Me)C5H4}(η(6)-HMes*)(CO)2(PMe2Ph)](BAr'4) (P-C(Me) = 1.841(5) Å) could be prepared analogously from the neutral precursor [Mo2Cp{μ-κ(1):κ(1),η(5)-PC5H4}(η(6)-HMes*)(CO)2(PMe2Ph)]. In contrast, reaction of the title complex with ethylene sulfide involved opening of the C2S ring and formation of new P-C and Mo-S bonds (1.886(7) and 2.493(2) Å, respectively), with displacement of the PMe3 ligand, to give the phosphido-thiolato complex [Mo2Cp{μ-κ(2)(P,S):κ(1)P,η(5)-P(C2H4S)C5H4}(η(6)-HMes*)(CO)2]. All these derivatives of the title complex displayed an unusual

  13. Sol-Gel-Derived Lithium Superionic Conductor Li1.5Al0.5Ge1.5(PO4)3 Electrolyte for Solid-State Lithium-Oxygen Batteries

    DTIC Science & Technology

    2014-03-12

    AFRL-RQ-WP-TP-2015-0055 SOL-GEL-DERIVED LITHIUM SUPERIONIC CONDUCTOR LI1.5AL0.5GE1.5(PO4)3 ELECTROLYTE FOR SOLID -STATE LITHIUM -OXYGEN...2014 4. TITLE AND SUBTITLE SOL-GEL-DERIVED LITHIUM SUPERIONIC CONDUCTOR LI1.5AL0.5GE1.5(PO4)3 ELECTROLYTE FOR SOLID -STATE LITHIUM -OXYGEN BATTERIES...attracting a great deal of attention as a solid electrolyte for lithium -oxygen (Li- O2) batteries due to its high ionic conductivity. In this study, LAGP

  14. Effects of Various 5,7-Dihydroxyflavone Analogs on Adipogenesis in 3T3-L1 Cells.

    PubMed

    Nishina, Atsuyoshi; Ukiya, Motohiko; Fukatsu, Makoto; Koketsu, Mamoru; Ninomiya, Masayuki; Sato, Daisuke; Yamamoto, Junpei; Kobayashi-Hattori, Kazuo; Okubo, Takeshi; Tokuoka, Hideyo; Kimura, Hirokazu

    2015-01-01

    We studied the effects of twelve 5,7-dihydroxyflavone analogs on adipogenesis in 3T3-L1 cells. Among the compounds, luteolin, diosmetin, and chrysoeriol partly inhibited adipogenesis by blocking the accumulation of triacylglycerol in the cells. Conversely, tricetin facilitated triacylglycerol accumulation in the cells. The induction of lipogenesis or lipolysis may depend on the number and bonding position of hydroxyl or methoxy groups on the B ring of 5,7-dihydroxyflavone. The mRNA expression levels of adipogenic and lipogenic genes were suppressed by luteolin treatment in the cells, while the mRNA levels of lipolytic genes were not affected. However, the expression levels of the adipogenic, lipogenic, and lipolytic genes, except for adipocyte protein 2 (aP2), were not affected by the addition of tricetin. Moreover, luteolin suppressed glucose transporter type 4 (GLUT4) gene and protein levels. These results indicate that luteolin decreased triacylglycerol levels in 3T3-L1 cells during adipogenesis through the suppression of adipogenic/lipogenic and GLUT4 genes and GLUT4 protein.

  15. Lithium ion conductive Li1.5Al0.5Ge1.5(PO4)3 based inorganic-organic composite separator with enhanced thermal stability and excellent electrochemical performances in 5 V lithium ion batteries

    NASA Astrophysics Data System (ADS)

    Shi, Junli; Xia, Yonggao; Han, Shaojie; Fang, Lifeng; Pan, Meizi; Xu, Xiaoxiong; Liu, Zhaoping

    2015-01-01

    Since 5 V lithium ion batteries have attracted more and more attentions and are deemed to be an important tendency in the future, the matched design of the separators has also become a necessary and significant work. In this work, the lithium ionic conducting glass ceramic Li1.5Al0.5Ge1.5(PO4)3-polypropylene (PP) based inorganic-organic composite separator (LAGP-PP) is prepared. Compared with the pristine PP separator, the LAGP-PP separator owns enhanced thermal stability and wettability. Meanwhile, the LAGP-PP separator shows higher ion conductivity than the traditional Al2O3 coated PP separator due to the more facile lithium ion diffusion channels in the coating layer. The superior C-rate capacity and cyclability in the LiNi0.5Mn1.5O4 based 5 V lithium ion batteries indicate that the LAGP-PP separator is a good alternative for the traditional inert inorganic ceramic coated polyolefin separators and is a kind of promising candidate separator for the high voltage lithium ion batteries.

  16. Highly pathogenic avian influenza H5N1 virus delays apoptotic responses via activation of STAT3.

    PubMed

    Hui, Kenrie P Y; Li, Hung Sing; Cheung, Man Chun; Chan, Renee W Y; Yuen, Kit M; Mok, Chris K P; Nicholls, John M; Peiris, J S Malik; Chan, Michael C W

    2016-06-27

    Highly pathogenic avian influenza (HPAI) H5N1 virus continues to pose pandemic threat, but there is a lack of understanding of its pathogenesis. We compared the apoptotic responses triggered by HPAI H5N1 and low pathogenic H1N1 viruses using physiologically relevant respiratory epithelial cells. We demonstrated that H5N1 viruses delayed apoptosis in primary human bronchial and alveolar epithelial cells (AECs) compared to H1N1 virus. Both caspase-8 and -9 were activated by H5N1 and H1N1 viruses in AECs, while H5N1 differentially up-regulated TRAIL. H5N1-induced apoptosis was reduced by TRAIL receptor silencing. More importantly, STAT3 knock-down increased apoptosis by H5N1 infection suggesting that H5N1 virus delays apoptosis through activation of STAT3. Taken together, we demonstrate that STAT3 is involved in H5N1-delayed apoptosis compared to H1N1. Since delay in apoptosis prolongs the duration of virus replication and production of pro-inflammatory cytokines and TRAIL from H5N1-infected cells, which contribute to orchestrate cytokine storm and tissue damage, our results suggest that STAT3 may play a previously unsuspected role in H5N1 pathogenesis.

  17. Polymorphisms in CYP1B1, CYP3A5, GSTT1, and SULT1A1 Are Associated with Early Age Acute Leukemia.

    PubMed

    Lopes, Bruno Almeida; Emerenciano, Mariana; Gonçalves, Bruno Alves Aguiar; Vieira, Tállita Meciany; Rossini, Ana; Pombo-de-Oliveira, Maria S

    2015-01-01

    Based on observational studies, early age leukemia (EAL) was associated with maternal hormone exposure during pregnancy. We studied the association between genetic polymorphisms of estrogen metabolism and EAL. Using data from the Brazilian Collaborative Study Group of Infant Acute Leukemia (2000-2012), 350 cases and 404 age-matched controls and 134 mothers of cases and controls were genotyped to explore polymorphisms in genes of the estrogen metabolism pathway: CYP1B1 (c.1294C>G, rs1056836), CYP3A4 (c.-392A>G, rs2740574), CYP3A5 (c.219-237G>A, rs776746), GSTM1/GSTT1 deletions, and SULT1A1 (c.638G>A, rs9282861; and c.667A>G, rs1801030). Logistic regression was used to calculate the odds ratios (OR) with 95% confidence intervals (CIs), and unconditional logistic regression was used to estimate adjusted odds ratios (aORs) by ethnicity. Because of multiple testing, p values < 0.01 were significant after Bonferroni correction. SULT1A1 (c.638G>A) was associated to infant acute lymphoblastic leukemia and acute myeloid leukemia (AML) risk in males (additive model: aOR = 0.52; 95% CI: 0.29-0.95, p = 0.03; dominant model: aOR = 2.18; 95% CI: 1.17-4.05, p = 0.01, respectively). CYP1B1 polymorphism was associated with a decreased risk of AML either for non-white or female children (additive model: OR = 0.24; 95% CI: 0.08-0.76, p < 0.01; additive model: aOR = 0.27; 95% CI: 0.08-0.89, p = 0.03, respectively). Since polymorphisms of Cytochrome P450 genes presented gender-specific risk associations, we also investigated their expression. CYP1B1 was not expressed in 57.1% of EAL cases, and its expression varied by genotype, gender, and leukemia subtype. Maternal-fetal GSTT1 null genotype was associated with risk of EAL. This study shows that polymorphisms in genes of estrogen metabolism confer genetic susceptibility to EAL, mainly in males, and maternal susceptibility genes modify the risk for developing EAL in newborns.

  18. Polymorphisms in CYP1B1, CYP3A5, GSTT1, and SULT1A1 Are Associated with Early Age Acute Leukemia

    PubMed Central

    Lopes, Bruno Almeida; Emerenciano, Mariana; Gonçalves, Bruno Alves Aguiar; Vieira, Tállita Meciany; Rossini, Ana; Pombo-de-Oliveira, Maria S.

    2015-01-01

    Based on observational studies, early age leukemia (EAL) was associated with maternal hormone exposure during pregnancy. We studied the association between genetic polymorphisms of estrogen metabolism and EAL. Using data from the Brazilian Collaborative Study Group of Infant Acute Leukemia (2000–2012), 350 cases and 404 age-matched controls and 134 mothers of cases and controls were genotyped to explore polymorphisms in genes of the estrogen metabolism pathway: CYP1B1 (c.1294C>G, rs1056836), CYP3A4 (c.-392A>G, rs2740574), CYP3A5 (c.219-237G>A, rs776746), GSTM1/GSTT1 deletions, and SULT1A1 (c.638G>A, rs9282861; and c.667A>G, rs1801030). Logistic regression was used to calculate the odds ratios (OR) with 95% confidence intervals (CIs), and unconditional logistic regression was used to estimate adjusted odds ratios (aORs) by ethnicity. Because of multiple testing, p values < 0.01 were significant after Bonferroni correction. SULT1A1 (c.638G>A) was associated to infant acute lymphoblastic leukemia and acute myeloid leukemia (AML) risk in males (additive model: aOR = 0.52; 95% CI: 0.29–0.95, p = 0.03; dominant model: aOR = 2.18; 95% CI: 1.17–4.05, p = 0.01, respectively). CYP1B1 polymorphism was associated with a decreased risk of AML either for non-white or female children (additive model: OR = 0.24; 95% CI: 0.08–0.76, p < 0.01; additive model: aOR = 0.27; 95% CI: 0.08–0.89, p = 0.03, respectively). Since polymorphisms of Cytochrome P450 genes presented gender-specific risk associations, we also investigated their expression. CYP1B1 was not expressed in 57.1% of EAL cases, and its expression varied by genotype, gender, and leukemia subtype. Maternal-fetal GSTT1 null genotype was associated with risk of EAL. This study shows that polymorphisms in genes of estrogen metabolism confer genetic susceptibility to EAL, mainly in males, and maternal susceptibility genes modify the risk for developing EAL in newborns. PMID:25992585

  19. Spectroscopic properties of Er3+/Yb3+ Co-doped zinc boro-tellurite glasses for 1.5 xB5m broadband optical amplifiers

    NASA Astrophysics Data System (ADS)

    Suthanthirakumar, P.; Karthikeyan, P.; Vijayakumar, R.; Marimuthu, K.

    2015-06-01

    A new series of Er3+/Yb3+ co-doped Zinc boro-tellurite glasses with the chemical composition (40-x-y)B2O3+ 25TeO2+20ZnO+15BaO+xYb2O3+yEr2O3 (where x = 0.1, 0.5, 1 and 3; y =1 in wt %) were prepared by melt quenching technique and their spectroscopic behavior were studied through UV-Vis-NIR absorption and NIR luminescence measurements. The bonding parameters (β ¯ and δ) and Judd-Ofelt (JO) intensity parameters Ωλ (λ=2, 4 and 6) have been calculated from the band positions of the absorption spectra. A broad near-infrared emission band at 1540 nm with a full width at half maximum around 80 nm was observed from the NIR luminescence spectra by monitoring an excitation at 980 nm. The absorption cross-section and emission cross-section for the4I13/2→4I15/2 transition of the Er3+ ions were also determined using McCumber theory and the results were discussed and reported.

  20. Condensed imidazo-1,2,4-azines. 15. Reaction of 1,2-diaminobenzimidazole with 5-phenyl-2,3-dihydrofuran-2,3-dione

    SciTech Connect

    Kruglenko, V.P.; Gnidets, V.P.; Klyuev, N.A.; Povstyanoi, M.V.

    1987-10-01

    The reaction of 1,2-diaminobenzimidazole with 5-phenyl-2,3-dihydrofuran-2,3-dione in acetic acid gave a mixture of 2-benzoylmethyl-1,2,4-triazino (2,3-..cap alpha..)-benzimidazol-4H-3-one and 3-benzoylmethyl-1,2,4-triazino(2,3-..cap alpha..)benzimidazol-1H-2-one, the intramolecular cyclization of which gave isomeric 2-phenylfuro-(5,4-e)- and 2-phenylfuro(4,5-e)-1,2,4-triazino(2,3-..cap alpha..)benzimidazoles. Only the corresponding furo(4,5-e)-1,2,4-triazino(2,3-..cap alpha..)benzimidazole was isolated when the reaction was carried out in sulfuric acid. The IR spectra of KBr pellets of the compounds were recorded with a UR-20 spectrometer. The electronic absorption spectra of solutions in dioxane were obtained with a Specord UV-vis spectrophotometer. The mass spectra were recorded with a Varian MAT-311a spectrometer. The quantum-chemical calculations were made by the Pariser-Parr-Pople (PPP) method with the standard parametrization.

  1. Transfer and effects of 1,2,3,5,7-pentachloronaphthalene in an experimental food chain.

    PubMed

    Slootweg, Tineke; Segner, Helmut; Mayer, Philipp; Smith, Kilian; Igumnova, Elizaveta; Nikiforov, Vladimir; Dömötörová, Milena; Oehlmann, Jörg; Liebig, Markus

    2015-03-01

    Polychlorinated naphthalenes are environmentally relevant compounds that are measured in biota at concentrations in the μg/kg lipid range. Despite their widespread occurrence, literature data on the accumulation and effects of these compounds in aquatic ecosystems are sparsely available. The goal of this study was to gain insights into the biomagnification and effects of 1,2,3,5,7-pentachloronaphthalene (PeCN52) in an experimental food chain consisting of benthic worms and juvenile rainbow trout. Worms were contaminated with PeCN52 by passive dosing from polydimethylsiloxane silicone. The contaminated worms were then used to feed the juvenile rainbow trout at 0.12, 0.25 or 0.50 μg/g fish wet weight/day, and the resulting internal whole-body concentrations of the individual fish were linked to biological responses. A possible involvement of the cellular detoxification system was explored by measuring PeCN52-induced expression of the phase I biotransformation enzyme gene cyp1a1 and the ABC transporter gene abcb1a. At the end of the 28-day study, biomagnification factors were similar for all dietary intake levels with values between 0.5 and 0.7 kg lipid(fish)/kg lipid(worm). The average uptake efficiency of 60% indicated that a high amount of PeCN52 was transferred from the worms to the fish. Internal concentrations of up to 175 mg/kg fish lipid in the highest treatment level did not result in effects on survival, behavior, or growth of the juvenile trout, but were associated with the induction of phase I metabolism which was evident from the significant up-regulation of cyp1a1 expression in the liver. In contrast, no changes were seen in abcb1a transcript levels.

  2. Novel 2-(naphthalen-1-yl)-5-stilbene-1,3,4-oxadiazole molecules: Synthesis, optical properties and DFT calculation

    NASA Astrophysics Data System (ADS)

    Lu, Huixiong; He, Daohang

    2014-02-01

    Six novel 1,3,4-oxadiazole derivatives containing naphthalene and stibene units were synthesized by Wittig-Horner reaction in good yield. Their structures were characterized by FT-IR, 1H NMR, 13C NMR and elemental analysis. The optical properties were investigated by UV-Vis absorption and fluorescence emission spectra in THF solution. Their optimized structures and the electron density distribution of HOMO and LUMO were performed by density functional theory (DFT) at the (B3LYP)/6-31G* level. The compounds exhibit blue fluorescence emission with the fluorescence quantum yield ranged from 0.05 to 0.59. The effects of substituents on the emission spectra of these compounds are interpreted. The HOMO and LUMO levels of target compounds are -5.86 to -5.64 eV and -2.79 to -2.13 eV, respectively.

  3. Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid.

    PubMed

    Alaşalvar, Can; Soylu, Mustafa Serkan; Ünver, Hüseyin; Ocak İskeleli, Nazan; Yildiz, Mustafa; Çiftçi, Murat; Banoğlu, Erden

    2014-11-11

    The title compound, 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid, has been characterized by using elemental analysis, MS, FT-IR, 1H NMR and 13C NMR spectroscopic, and crystallographic techniques. The title compound crystallizes in the triclinic space group P-1 with a=9.612(1), b=9.894(1), c=17.380(1)Å, α=90.213(5)°, β=104.99(1)°, γ=111.072(5)°, V=1481.3(2)Å3 and Dx=1.483 g cm(-3) respectively. The structure of the compound has also been examined by using quantum chemical methods. The molecular geometry and vibrational frequencies of monomeric and dimeric form of the title compound in the ground state have been calculated by using the B3LYP/6-31G(d,p) level of the theory. The calculated results show that the optimized geometry and the theoretical vibration frequencies of the dimeric form are good agreement with experimental data. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties of the title compound were performed at B3LYP/6-31G(d,p) level of theory.

  4. Crystal structure and DFT calculations of 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid

    NASA Astrophysics Data System (ADS)

    Alaşalvar, Can; Soylu, Mustafa Serkan; Ünver, Hüseyin; Ocak İskeleli, Nazan; Yildiz, Mustafa; Çiftçi, Murat; Banoğlu, Erden

    2014-11-01

    The title compound, 5-(4-Chlorophenyl)-1-(6-methoxypyridazin-3-yl)-1H-pyrazole-3-carboxylic acid, has been characterized by using elemental analysis, MS, FT-IR, 1H NMR and 13C NMR spectroscopic, and crystallographic techniques. The title compound crystallizes in the triclinic space group P-1 with a = 9.612(1), b = 9.894(1), c = 17.380(1) Å, α = 90.213(5)°, β = 104.99(1)°, γ = 111.072(5)°, V = 1481.3(2) Å3 and Dx = 1.483 g cm-3 respectively. The structure of the compound has also been examined by using quantum chemical methods. The molecular geometry and vibrational frequencies of monomeric and dimeric form of the title compound in the ground state have been calculated by using the B3LYP/6-31G(d,p) level of the theory. The calculated results show that the optimized geometry and the theoretical vibration frequencies of the dimeric form are good agreement with experimental data. In addition, HOMO-LUMO energy gap, molecular electrostatic potential map, thermodynamic properties of the title compound were performed at B3LYP/6-31G(d,p) level of theory.

  5. Synthesis of 1-substituted 3-aryl-5-aryl(hetaryl)-2-pyrazolines and study of their antitumor activity.

    PubMed

    Insuasty, Braulio; Chamizo, Leidy; Muñoz, Jhon; Tigreros, Alexis; Quiroga, Jairo; Abonía, Rodrigo; Nogueras, Manuel; Cobo, Justo

    2012-04-01

    Three series of novel 1,3,5-trisubstituted 2-pyrazoline derivatives containing thiophene and benzodioxol moieties as potential antitumor agents were synthesized. The in vitro antitumor activity of the obtained compounds was determined at the National Cancer Institute (NCI). The 5-(benzo[d][1,3]dioxol-5-yl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (9a) is the most prominent of the compounds due to its remarkable activity toward leukemia (RPMI-8226), renal cancer (UO-31) and prostate cancer (DU-145) cell lines with GI(50) values of 1.88, 1.91 and 1.94 µM, respectively.

  6. VizieR Online Data Catalog: 3.5 and 1.3mm polarimetric survey of AGN (Agudo+, 2014)

    NASA Astrophysics Data System (ADS)

    Agudo, I.; Thum, C.; Gomez, J. L.; Wiesemeyer, H.

    2014-09-01

    The observations were performed with the XPOL polarimeter connected to the E090 and E230 EMIR receiver system on the IRAM 30m telescope. The advanced design of EMIR allowed us to perform the observations simultaneously at 3.5mm (86GHz with the E090 pair of orthogonal receivers) and 1.3mm (229GHz with the E230 pair of orthogonal receivers) without loss of a significant amount of signal at either waveband. The flexibility of the VESPA autocorrelator in polarimetric mode (i.e., XPOL) also allows us to simultaneously process the 86 and 229GHz signals, although with a limited bandwidth of 640MHz for each of the two orthogonally polarized receivers of the E090 band and 320MHz for those of the E230 band. (3 data files).

  7. Vibrational Spectra of 3-(Adamantan-1-YL)-4-(2-Propen-1-YL)-1 H-1,2,4-Triazole-5(4 H)-Thione

    NASA Astrophysics Data System (ADS)

    Gladkov, L. L.; Matsukovich, A. S.; Pavich, T. A.; Gaponenko, S. V.; El-Emam, A. A.

    2017-01-01

    Vibrational spectra of 3-(adamantan-1-yl)-4-(2-propen-1-yl)-1H-1,2,4-triazole-5(4H)-thione (C15H21N3S), which was promising for drug development, were studied experimentally and theoretically. The geometric structure and normal modes of the molecule and its dimer were calculated using quantum-mechanical density functional theory. It was shown that the experimentally obtained vibrational spectra were due to dimeric C15H21N3S structures. This conclusion was confirmed by spectra of the isotopically substituted compound with a deuterated imine. Bands at 1496 and 1549 cm-1 were identified as markers of dimer formation. Bands at 936 and 1244 cm-1 were found to be markers of intermolecular interactions of adamantane fragments.

  8. Biodegradation of Navy N5RL1 carpet dye by Staphylococcus saprophyticus strain BHUSS X3.

    PubMed

    Kumari, Lata; Verma, Ajay Kumar; Tiwary, Dhanesh; Giri, Deen Dayal; Nath, Gopal; Mishra, Pradeep Kumar

    2015-10-01

    Biodegradation of Navy N5RL1, a widely used acidic azo dye in carpet industry, was studied by bacterial strain isolated from the dye-contaminated soil collected from a carpet industry premises located in Bhadohi, Sant Ravidas Nagar and Uttar Pradesh, India. The isolated strain was identified as Staphylococcus saprophyticus BHUSS X3 on the basis of morphological, biochemical and 16S rRNA gene sequencing analysis. The strain BHUSS X3 decolorized 95.7 % of dye (100 mg/l) within 6 h at optimum pH 8, temperature 35 °C, inoculum 4.0 % under static condition during 24 h incubation. The isolated bacterial strain BHUSS X3 can toralate dye concentration upto 1,000 mg/l. The dye degradation metabolites were confirmed by analysis of degraded products using UV-Vis spectrophotometric, HPLC and FTIR technique. The phytotoxicity analysis was also conducted on Phaseolus aureus and enhanced seed germination was recorded.

  9. 3-tert-Butyl-1-(3-nitro­phen­yl)-1H-pyrazol-5-amine

    PubMed Central

    Hernández-Ortega, Simón; Cuenú-Cabezas, Fernando; Abonia-González, Rodrigo; Cabrera-Ortiz, Armando

    2012-01-01

    In the title compound, C13H16N4O2, the pyrazole ring forms a dihedral angle of 50.61 (6)° with the 3-nitro-phenyl ring. The plane of the nitro group is twisted by 6.8 (7)° out of the plane of the phenyl ring. In the crystal, the mol­ecules are linked by N—H⋯N and N—H⋯O hydrogen bonds, forming sheets in the bc plane. In addition, a weak C—H⋯N inter­action is observed. PMID:23284484

  10. Synthesis of myo-inositol 1,3,4,5,6-pentakisphosphate from inositol phosphates generated by receptor activation.

    PubMed Central

    Stephens, L R; Hawkins, P T; Barker, C J; Downes, C P

    1988-01-01

    myo-[3H]Inositol 1,3,4,5,6-pentakisphosphate can be made from myo-[3H]inositol 1,4,5-trisphosphate in a rat brain homogenate or soluble fraction. Although D-myo-inositol 3,4,5,6-tetrakisphosphate can be phosphorylated by a soluble rat brain enzyme to give myo-inositol 1,3,4,5,6-pentakisphosphate, it is not an intermediate in the pathway from myo-inositol 1,4,5-trisphosphate. The intermediates in the above pathway are myo-inositol 1,3,4,5-tetrakisphosphate, myo-inositol 1,3,4-trisphosphate and myo-inositol 1,3,4,6-tetrakisphosphate [Shears, Parry, Tang, Irvine, Michell & Kirk (1987) Biochem. J. 246, 139-147; Balla, Guillemette, Baukal & Catt (1987) J. Biol. Chem. 262, 9952-9955], and it is catalysed by soluble kinase activities of similar anion-exchange mobility and Mr value. Compounds with chromatographic and chemical properties consistent with the structures myo-inositol 1,3,4,5-tetrakisphosphate, myo-inositol 1,3,4,6-tetrakisphosphate and myo-inositol 3,4,5,6-tetrakisphosphate are present in avian erythrocytes, human 1321 N1 astrocytoma cells and primary-cultured murine bone-marrow-derived macrophages. The amounts of these inositol tetrakisphosphates rise upon muscarinic cholinergic stimulation of the astrocytoma cells or stimulation of macrophages with platelet-activating factor. PMID:2845930

  11. Anticonvulsant profiles of certain new 6-aryl-9-substituted-6,9-diazaspiro-[4.5]decane-8,10-diones and 1-aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones.

    PubMed

    Aboul-Enein, Mohamed N; El-Azzouny, Aida A; Attia, Mohamed I; Maklad, Yousreya A; Aboutabl, Mona E; Ragab, Fatma; Abd El-Hamid, Walaa H A

    2014-09-23

    Synthesis and anticonvulsant potential of certain new 6-aryl-9-substituted-6,9-diazaspiro[4.5]decane-8,10-diones (6a-l) and 1-aryl-4-substituted-1,4-diazaspiro[5.5] undecane-3,5-diones (6m-x) are reported. The intermediates 1-[(aryl)(cyanomethyl)amino] cycloalkanecarboxamides (3a-f) were prepared via adopting Strecker synthesis on the proper cycloalkanone followed by partial hydrolysis of the obtained nitrile functionality and subsequent N-cyanomethylation. Compounds 3a-f were subjected to complete nitrile hydrolysis to give the respective carboxylic acid derivatives 4a-f which were cyclized under mild conditions to give the spiro compounds 5a-f. Ultimately, compounds 5a-f were alkylated or aralkylated to give the target compounds 6a-i and 6m-u. On the other hand, compounds 6j-l and 6v-x were synthesized from the intermediates 5a-f through alkylation, dehydration and finally tetrazole ring formation. Anticonvulsant screening of the target compounds 6a-x revealed that compound 6g showed an ED50 of 0.0043 mmol/kg in the scPTZ screen, being about 14 and 214 fold more potent than the reference drugs, Phenobarbital (ED50 = 0.06 mmol/kg) and Ethosuximide (ED50 = 0.92 mmol/kg), respectively. Compound 6e exhibited an ED50 of 0.019 mmol/kg, being about 1.8 fold more potent than that of the reference drug, Diphenylhydantoin (ED50 = 0.034 mmol/kg) in the MES screen. Interestingly, all the test compounds 6a-x did not show any minimal motor impairment at the maximum administered dose in the neurotoxicity screen.

  12. Anticonvulsant Profiles of Certain New 6-Aryl-9-substituted-6,9-diazaspiro-[4.5]decane-8,10-diones and 1-Aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones

    PubMed Central

    Aboul-Enein, Mohamed N.; El-Azzouny, Aida A.; Attia, Mohamed I.; Maklad, Yousreya A.; Aboutabl, Mona E.; Ragab, Fatma; El-Hamid, Walaa H. A. Abd

    2014-01-01

    Synthesis and anticonvulsant potential of certain new 6-aryl-9-substituted-6,9-diazaspiro[4.5]decane-8,10-diones (6a–l) and 1-aryl-4-substituted-1,4-diazaspiro[5.5]undecane-3,5-diones (6m–x) are reported. The intermediates 1-[(aryl)(cyanomethyl)amino]cycloalkanecarboxamides (3a–f) were prepared via adopting Strecker synthesis on the proper cycloalkanone followed by partial hydrolysis of the obtained nitrile functionality and subsequent N-cyanomethylation. Compounds 3a–f were subjected to complete nitrile hydrolysis to give the respective carboxylic acid derivatives 4a–f which were cyclized under mild conditions to give the spiro compounds 5a–f. Ultimately, compounds 5a–f were alkylated or aralkylated to give the target compounds 6a–i and 6m–u. On the other hand, compounds 6j–l and 6v–x were synthesized from the intermediates 5a–f through alkylation, dehydration and finally tetrazole ring formation. Anticonvulsant screening of the target compounds 6a–x revealed that compound 6g showed an ED50 of 0.0043 mmol/kg in the scPTZ screen, being about 14 and 214 fold more potent than the reference drugs, Phenobarbital (ED50 = 0.06 mmol/kg) and Ethosuximide (ED50 = 0.92 mmol/kg), respectively. Compound 6e exhibited an ED50 of 0.019 mmol/kg, being about 1.8 fold more potent than that of the reference drug, Diphenylhydantoin (ED50 = 0.034 mmol/kg) in the MES screen. Interestingly, all the test compounds 6a–x did not show any minimal motor impairment at the maximum administered dose in the neurotoxicity screen. PMID:25250910

  13. Synthesis, X-ray crystal structure and optical properties of novel 5-(3-aryl-1 H-pyrazol-5-yl)-2-(6-methoxy-3-methylbenzofuran-2-yl)-1,3,4-oxadiazole

    NASA Astrophysics Data System (ADS)

    Jiang, Zhen-Ju; Liu, Jin-Ting; Lv, Hong-Shui; Zhao, Bao-Xiang

    2012-02-01

    A series of novel 5-(3-aryl-1 H-pyrazol-5-yl)-2-(6-methoxy-3-methylbenzofuran-2-yl)-1,3,4-oxadiazole derivatives has been synthesized from 6-methoxy-3-methylbenzofuran-2-carboxylic acid and ethyl 3-aryl-1 H-pyrazole-5-carboxylate. The structures of compounds obtained were determined by IR, 1H NMR and HRMS spectra. Typically, the spatial structure of compound 7e was determined by using X-ray diffraction analysis. UV-vis absorption and fluorescence spectral characteristics of the compounds in dichloromethane and acetonitrile were investigated. The results showed that the absorption maxima of the compounds vary from 321 to 339 nm depending on the substituents in N-1 position of pyrazole moiety and para position of benzene moiety. The maximum emission spectra of compounds in two different solvents were mainly dependent on groups in N-1 position of pyrazole moiety. The intensity of absorption and fluorescence was also correlated with substituents on the aryl ring bonded to pyrazole moiety. In addition, the absorption and emission spectra of these compounds change with increasing solvent polarity.

  14. Surface Collective Modes in the Topological Insulators Bi2 Se3 and Bi0.5 Sb1.5 Te3 -xSex

    NASA Astrophysics Data System (ADS)

    Kogar, A.; Vig, S.; Thaler, A.; Wong, M. H.; Xiao, Y.; Reig-i-Plessis, D.; Cho, G. Y.; Valla, T.; Pan, Z.; Schneeloch, J.; Zhong, R.; Gu, G. D.; Hughes, T. L.; MacDougall, G. J.; Chiang, T.-C.; Abbamonte, P.

    2015-12-01

    We used low-energy, momentum-resolved inelastic electron scattering to study surface collective modes of the three-dimensional topological insulators Bi2 Se3 and Bi0.5 Sb1.5 Te3 -xSex . Our goal was to identify the "spin plasmon" predicted by Raghu and co-workers [Phys. Rev. Lett. 104, 116401 (2010)]. Instead, we found that the primary collective mode is a surface plasmon arising from the bulk, free carriers in these materials. This excitation dominates the spectral weight in the bosonic function of the surface χ"(q ,ω ) at THz energy scales, and is the most likely origin of a quasiparticle dispersion kink observed in previous photoemission experiments. Our study suggests that the spin plasmon may mix with this other surface mode, calling for a more nuanced understanding of optical experiments in which the spin plasmon is reported to play a role.

  15. Polarization Fatigue in Pb(In(0.5)Nb(0.5))O(3)-Pb(Mg(1/3)Nb(2/3))O(3)-PbTiO(3) Single Crystals.

    PubMed

    Zhang, Shujun; Luo, Jun; Li, Fei; Meyer, Richard J; Hackenberger, Wesley; Shrout, Thomas R

    2010-06-01

    Electric fatigue tests have been conducted on pure and manganese modified Pb(In(0.5)Nb(0.5))O(3)-Pb(Mg(1/3)Nb(2/3))O(3)-PbTiO(3) (PIN-PMN-PT) single crystals along different crystallographic directions. Polarization degradation was observed to suddenly occur above 50-100 bipolar cycles in <110> oriented samples, while <001> oriented samples exhibited almost fatigue free characteristics. The fatigue behavior was investigated as a function of orientation, magnitude of the electric field and manganese dopant. It was found that <001> oriented PIN-PMN-PT crystals were fatigue free, due to its small domain size, being on the order of 1µm. The <110> direction exhibited a strong electrical fatigue behavior due to mechanical degradation. Micro/macro cracks were developed in fatigued <110> oriented single crystals. Fatigue and cracks were the results of strong anisotropic piezoelectric stress and non-180° domain switching, which completely locked the non-180° domains. Furthermore, manganese modified PIN-PMN-PT crystals were found to show improved fatigue behavior due to its enhanced coercive field.

  16. Crystal structure of 1-methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea

    SciTech Connect

    Habibi, A. Ghorbani, H. S.; Bruno, G.; Rudbari, H. A.; Valizadeh, Y.

    2013-12-15

    The crystal structure of 1-Methyl-3-([2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-ylidene]methyl)urea (C{sub 9}H{sub 12}N{sub 2}O{sub 5}) has been determined by single crystal X-ray diffraction analysis. The crystals are monoclinic, a = 5.3179(2), b = 18.6394(6), c =10.8124(3) Å, β = 100.015(2)°, Z = 4, sp. gr. P2{sub 1}/c, R = 0.0381 for 2537 reflections with I > 2σ(I). Except for C(CH{sub 3}){sub 2} group, the molecule is planar. The structure is stabilized by inter- and intramolecular N-H...O hydrogen bonds and weak C-H...O interactions.

  17. Enantiomerically pure isophorone diamine [3-(aminomethyl)-3,5,5-trimethylcyclohexylamine]: a chiral 1,4-diamine building block made available on large scale.

    PubMed

    Berkessel, Albrecht; Roland, Katrin; Schröder, Michael; Neudörfl, Jörg M; Lex, Johann

    2006-12-08

    Isophorone diamine [IPDA, 3-(aminomethyl)-3,5,5-trimethylcyclohexylamine] is a chiral non-C2-symmetric 1,4-diamine which is produced industrially on large scale as the mixture of all four stereoisomers (cis/trans ca. 3:1). Starting from this industrial bulk product, the preparation of the bis-tosyl, bis-Fmoc, bis-Boc and bis-Z derivatives of cis-IPDA, the preparation of the pure cis enantiomers by HPLC on chiral stationary phase, and the assignment of absolute configurations to the isolated enantiomers are described. We furthermore report an efficient method for the optical resolution of IPDA by salt formation with dibenzoyl tartaric acid. The latter method conveniently affords enantiomerically pure cis-IPDA in 100 g quantities. A number of salen ligands have been prepared from this enantiomerically pure 1,4-diamine and fully characterized. The nickel complex of one of the salen ligands was prepared and analyzed by X-ray crystallography. The crystal structure of the Ni4L4 complex illustrates the pronounced preference of cis-IPDA for adopting the chair conformation in which both the amino- and the aminomethyl substituents occupy equatorial positions. As a consequence, the two salicylidene imine moieties of one ligand molecule do not converge on one metal ion, but act as bridging ligands between two nickel ions.

  18. Polymorphisms in the cytochrome P450 genes CYP1A2, CYP1B1, CYP3A4, CYP3A5, CYP11A1, CYP17A1, CYP19A1 and colorectal cancer risk

    PubMed Central

    Bethke, Lara; Webb, Emily; Sellick, Gabrielle; Rudd, Matthew; Penegar, Stephen; Withey, Laura; Qureshi, Mobshra; Houlston, Richard

    2007-01-01

    Background Cytochrome P450 (CYP) enzymes have the potential to affect colorectal cancer (CRC) risk by determining the genotoxic impact of exogenous carcinogens and levels of sex hormones. Methods To investigate if common variants of CYP1A2, CYP1B1, CYP3A4, CYP3A5, CYP11A1, CYP17A1 and CYP19A1 influence CRC risk we genotyped 2,575 CRC cases and 2,707 controls for 20 single nucleotide polymorphisms (SNPs) that have not previously been shown to have functional consequence within these genes. Results There was a suggestion of increased risk, albeit insignificant after correction for multiple testing, of CRC for individuals homozygous for CYP1B1 rs162558 and heterozygous for CYP1A2 rs2069522 (odds ratio [OR] = 1.36, 95% confidence interval [CI]: 1.03–1.80 and OR = 1.34, 95% CI: 1.00–1.79 respectively). Conclusion This study provides some support for polymorphic variation in CYP1A2 and CYP1B1 playing a role in CRC susceptibility. PMID:17615053

  19. Photophysical Properties of a 1,2,3,4,5,6-Hexasubstituted Fullerene Derivative

    PubMed Central

    Chin, Khin K.; Chuang, Shih-Ching; Hernandez, Billy; Selke, Matthias; Foote, Christopher S.

    2008-01-01

    The photophysical properties of a novel 1,2,3,4,5,6-hexasusbstituted fullerene derivative (1) are examined in this study. In addition to the ground state absorption spectrum of 1 we report its triplet-triplet absorption spectrum and molar extinction coefficient (ΔεT-T), as well as the triplet quantum yield (ΦT), lifetime (τT), and energy (ET). The saturation of a single six-member ring on the fullerene cage results in significant changes in the triplet state properties as compared to that of pristine C60. The triplet-triplet absorption spectrum shows a hypsochromic shift in long wavelength absorption and both the triplet state lifetime and triplet quantum yield are decreased. The triplet energy was found to be similar to that of C60. In addition, the quantum yield (ΦΔ) of singlet oxygen generated by 1 was calculated and is found to be significantly less than in the case of C60. PMID:17181318

  20. Selective toxicity of 5-(3,3-dimethyl-1-triazeno)imidazole-4-carboxamide toward hypoxic mammalian cells

    SciTech Connect

    Rauth, A.M.; Mohindra, J.K.

    1981-12-01

    The chemotherapeutic agent 5-(3,3-dimethyl-1-triazeno)-imidazole-4-carboxamide (DTIC) is used in the treatment of malignant melanoma where response rates of 15 to 30% have been reported. Some current interest exists in combining DTIC chemotherapy with localized high-dose (800 rads)-per-fraction radiotherapy in the treatment of unresectable metastatic melanoma. The present work investigates the radiosensitizing and chemotherapeutic properties of DTIC in an in vitro system using Chinese hamster ovary or HeLa cells and in vivo, using the KHT transplantable murine tumor. No evidence of a radiosensitizing effect of DTIC was found towards hypoxic or aerobic cells either in vitro or in vivo. In vitro, high drug concentrations (1 mg/ml) were approximately 5 times more effective in killing hypoxic Chinese hamster ovary or HeLa cells than in killing aerobic cells over exposure times of 0 to 12 hr. The degree of toxicity was drug dose and temperature dependent but was not highly dependent on cell number or cell type. In vivo plasma levels of DTIC were measured with high-pressure liquid chromatography after i.p. injection of drug into C3H mice. At the highest drug doses tested, near the 50% lethal dose in mice for DTIC (0.5 mg/g), the drug was toxic to both aerobic and hypoxic tumor cells with some evidence of increased toxicity towards hypoxic cells. The present work suggests that DTIC may be more efficiently activated under hypoxic conditions as compared to aerobic conditions. The increased toxicity of DTIC under hypoxic versus aerobic conditions may prove to be a feature of this drug that can be exploited in its clinical use and in the design of new analogs of DTIC.

  1. PLANET ENGULFMENT BY {approx}1.5-3 M{sub sun} RED GIANTS

    SciTech Connect

    Kunitomo, M.; Ikoma, M.; Sato, B.; Ida, S.; Katsuta, Y.

    2011-08-20

    Recent radial-velocity surveys for GK clump giants have revealed that planets also exist around {approx}1.5-3 M{sub sun} stars. However, no planets have been found inside 0.6 AU around clump giants, in contrast to solar-type main-sequence stars, many of which harbor short-period planets such as hot Jupiters. In this study, we examine the possibility that planets were engulfed by host stars evolving on the red-giant branch (RGB). We integrate the orbital evolution of planets in the RGB and helium-burning phases of host stars, including the effects of stellar tide and stellar mass loss. Then we derive the critical semimajor axis (or the survival limit) inside which planets are eventually engulfed by their host stars after tidal decay of their orbits. Specifically, we investigate the impact of stellar mass and other stellar parameters on the survival limit in more detail than previous studies. In addition, we make detailed comparisons with measured semimajor axes of planets detected so far, which no previous study has done. We find that the critical semimajor axis is quite sensitive to stellar mass in the range between 1.7 and 2.1 M{sub sun}, which suggests a need for careful comparison between theoretical and observational limits of the existence of planets. Our comparison demonstrates that all planets orbiting GK clump giants that have been detected are beyond the survival limit, which is consistent with the planet-engulfment hypothesis. However, on the high-mass side (>2.1M{sub sun}), the detected planets are orbiting significantly far from the survival limit, which suggests that engulfment by host stars may not be the main reason for the observed lack of short-period giant planets. To confirm our conclusion, the detection of more planets around clump giants, especially with masses {approx}> 2.5M{sub sun}, is required.

  2. Synthesis of 3-Methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-One: How to Avoid O-Acylation

    ERIC Educational Resources Information Center

    Kurteva, Vanya B.; Petrova, Maria A.

    2015-01-01

    In this laboratory experiment, students synthesize 3-methyl-4-(4-methylbenzoyl)-1-phenyl-pyrazol-5-one by selective C-acylation of 3-methyl-1-phenyl-1H-pyrazol-5-one. Calcium hydroxide is used to push the tautomeric equilibrium toward the enol form, to protect the hydroxyl functionality as a complex, to trap the liberated hydrogen chloride, and to…

  3. A Versatile Synthesis of 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

    SciTech Connect

    Mitchell, A R; Pagoria, P F; Schmidt, R D; Coburn, M D; Lee, G S; Hsu, P C

    2006-04-06

    A safe and versatile synthesis of high-purity 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) based on vicarious nucleophilic substitution (VNS) chemistry has now been achieved. The starting material can be selected from a variety of inexpensive nitroarenes obtained from commercial suppliers (4-nitroaniline, picric acid) or U.S. stockpiles (ammonium picrate, TNT). The use of picric acid and ammonium picrate (Explosive D) is preferred as both compounds are directly converted to picramide in the presence of ammonium salts (diammonium hydrogen phosphate, ammonium carbamate) in sulfolane at elevated temperature. The picramide resulting from this process is directly converted to TATB using an optimized VNS reaction employing inexpensive hydroxylamine as the nucleophilic aminating reagent. A crucial element in our synthesis is a novel and efficient purification of TATB.

  4. Comparative immunolocalization of GLUTs 1, 2, 3 and 5 in boar, stallion and dog spermatozoa.

    PubMed

    Bucci, D; Isani, G; Spinaci, M; Tamanini, C; Mari, G; Zambelli, D; Galeati, G

    2010-04-01

    Spermatozoa, as other eukaryotic cells, need hexoses to produce energy to maintain membrane homeostasis, to move along the female genital tract and to carry the male genome to the female gamete. GLUTs are a family of proteins that permit and improve the passive transport of hexoses inside cells. This study was aimed at investigating the presence and localization of GLUTs 1, 2, 3 and 5 in boar, stallion and dog spermatozoa by both immunofluorescence and western blotting. GLUTs exhibited a peculiar distribution along the sperm cell depending on the isoforms considered, the hexose they transport and the different species. The localization of GLUTs after capacitation and acrosome reaction highlighted the possible changes in their distribution because of the different functional moment. Only in dog spermatozoa changes in GLUTs distribution were demonstrated; these changes could be related to the different metabolic needs and modifications occurring in the sperm cell.

  5. Detection and localization of GLUTs 1, 2, 3 and 5 in donkey spermatozoa.

    PubMed

    Bucci, D; Spinaci, M; Vallorani, C; Contri, A; Carluccio, A; Isani, G; Tamanini, C; Galeati, G

    2010-10-01

    GLUTs are a family of proteins that facilitate the transport of glucose and other hexoses through the plasma membrane of the cells. GLUTs are present in mammalian spermatozoon's membrane in different isoforms and they supply metabolic substrates for all the cell's activities such as motility, homoeostasis and fertilization. As studies about donkey spermatozoa and their metabolism are lacking, this study was aimed at detecting GLUTs 1, 2, 3 and 5 presence by western blotting technique and at determining their localization on the plasma membrane by indirect immunofluorescence. Each protein showed a typical localization on the sperm cells' plasma membrane, differencing the one to the other on the basis of the hexose they transport. We also highlighted some differences between GLUTs distribution and molecular weight in donkey spermatozoa and its nearest relative, the horse.

  6. Stability of iron crystal structures at 0.3-1.5 TPa

    NASA Astrophysics Data System (ADS)

    Godwal, B. K.; González-Cataldo, F.; Verma, A. K.; Stixrude, Lars; Jeanloz, Raymond

    2015-01-01

    Ab initio molecular dynamics simulations carried out for tetragonal and orthorhombic distortions of iron closely follow the results of static-lattice electronic-structure calculations in revealing that the body-centered cubic (bcc) phase of Fe is mechanically unstable at pressures of 0.3-1.5 TPa and temperatures up to 7000 K. Crystal-structural instabilities originate in the static lattice for the bcc configuration, and are consistent with recent results from both static and dynamic high-pressure experiments. Both theory and experiment thus show that the close-packed (hexagonal, hcp and face-centered cubic, fcc) crystal structures of iron are those relevant to the cores of Earth-like planets.

  7. Sonochemical synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

    SciTech Connect

    Lee, Kien-Yin

    1996-05-01

    The synthesis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) from trichlorotrinitrobenzene (TCTNB) in toluene and ammonium hydroxide solution under the influence of ultrasonic waves was investigated. When the two-phase reaction mixture was irradiated with high intensity ultrasound at ambient temperature, fine-particle TATB (FP-TATB) was produced. This sonochemically produced TATB powder is lemon color in appearance and was analyzed to have the same explosive properties as reported in the literature. That is, it is insensitive to impact stimuli, and thermally stable. The median particle diameter of FP-TATB was calculated to be around 14 {mu}m, and the powder can be pressed to a density of 1.82 g/cm{sup 3} without a binder. The amination process is simple and requires neither the monitoring of the ammonia gas pressure nor the controlling of the reaction temperature during amination reaction, and we anticipate no problem in large scale production of FP-TATB.

  8. Synthesis and evaluation of the biological activities of some 3-{[5-(6-methyl-4-aryl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]-imino}-1,3-dihydro-2H-indol-2-one derivatives.

    PubMed

    George, Sonia; Parameswaran, Manoj Kumar; Chakraborty, Acharjee Raja; Ravi, Thengungal Kochupappy

    2008-03-01

    Reaction of ethyl-6-methyl-2-oxo-4-aryl-1,2,3,4-tetrahydropyrimidin-5-carboxylates (1a-i) with hydrazine hydrate yielded 6-methyl-2-oxo-4-aryl-1,2,3,4-tetrahydropyrimidin-5-carbohydrazides (2a-i). These products, on reaction with cyanogen bromide, gave 5-(5-amino-1,3,4-oxadiazol-2-yl)-6-methyl-4-aryl-3,4-dihydropyrimidin-2 (1H)-ones (3a-i). The resultant aminooxadiazolylpyrimidinones were condensed with isatin to obtain various 3-{[5-(6-methyl-4-aryl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]-imino}-1,3-dihydro-2H-indol-2-ones (4a-i). These products were characterized by IR, 1H NMR, mass spectra and elemental analysis. Products (4a-i) revealed promising antibacterial, antifungal and antioxidant activity.

  9. Toxicity of firemaster FF-1 and 2,2',4,4',5,5'-hexabromobiphenyl in cultures of C3H/10T 1/2 mammalian fibroblasts.

    PubMed

    Bairstow, F; Hsia, M T; Norback, D H; Allen, J R

    1978-04-01

    A procedure for purifying 2,2', 4,4',5,5'-hexabromobiphenyl (HBB) from FireMaster FF-1 in gram amounts by crystallization is presented. Following purification, the structural assignment of HBB was made by using proton and carbon-13 nuclear magnetic resonance (NMR) spectroscopy, elemental analysis, and mass spectroscopy (MS). The growth of C3H/10T 1/2 cells treated with 5, 37, 75, and 150 microgram of HBB and FF-1 per milliliter of medium was measured at 4, 8, and 13 days following treatment. FF-1 was more toxic at 37 and 75 microgram/ml at both 4 and 8 days, but the same at 13 days. At 150 microgram/ml cell growth was completely inhibited by both compounds. Growth of cells was stimulated at 5 microgram/ml, by HBB at 4 and 8 days, and FF-1 at 8 and 12 days. HCB was compared with HBB and FF-1 for cell growth toxicity at 37 and 75 microgram/ml. At 75 microgram/ml, HCB was more toxic than HBB and FF-1 during the entire time period. At 37 microgram/ml, HCB was more toxic than HBB and FF-1 at 4 and 8 days. Cells seeded at high densities and treated with HBB for three days lost the high degree of postconfluence inhibition of cell division observed in control cultures. Cells treated with FF-1 for three days did not adhere well to the plastic growth surface. Ultrastructural features of the HBB- and FF-1-treated cells included decreased surface villi and increased lysosomes relative to the control cells.

  10. Ca2+ sensitization in idiopathic dilated human myocardium. Differential in vitro effects of (+)-(5-methyl-6-phenyl)-1,3,5,6-tetrahydro-3,6-methano-1,5-benzodiazoci ne-2,4-dione, a novel purely Ca2+sensitizing agent, and (+)-5-(1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl)-6-meth yl-3, 6-dihydro-2H-1,3,4-thiadiazin-2-one on skinned fibres and isolated ventricular strips.

    PubMed

    Herzig, J W; Chiesi, M; Depersin, H; Grüninger, S; Hasenfuss, G; Kubalek, R; Leutert, T; Pieske, B; Pioch, K; Wenk, P; Holubarsch, C

    1996-06-01

    (+)-(5-Methyl-6-phenyl)-1,3,5,6-tetrahydro-3,6-methano-1, 5-benzodiazocine-2,4-dione (CAS 165755-40-8, CGP 48506) is a novel Ca2+ sensitizing agent devoid of any other positive inotropic mechanism, particularly phosphodiesterase (PDE) III inhibition. 5-(1-(3,4-Dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl)-6-met hyl-3, 6-dihydro-2H-1,3,4-thiadiazin-2-one (CAS 120223-04-3, EMD 53998) is a PDE III inhibitor with a Ca2+ sensitizing activity residing in its (+)-enantiomer, EMD 57033 (CAS 147527-31-9). In skinned fibres and electrically stimulated left ventricular strips from idiopathic dilated human hearts, New York Heart Association (NYHA) class IV, the Ca2+ sensitizing and inotropic effects of the benzodiazocine CGP 48506 and the thiadiazinones EMD 53998 or EMD 57033 were compared. Both CGP 48506 and EMD 53998 induce a left shift of the Ca2+ activation curve of force towards lower Ca2+ concentrations in skinned fibres, which indicates Ca2+ sensitization. Only EMD 53998, but not CGP 48506, increases skinned fibre force at both minimum (resting) and maximally activating Ca2+ concentrations. This is taken as an argument for a principal difference in the mechanisms of the Ca2+ sensitizing actions of the two compounds. CGP 48506 is shown not to influence the amplitude of the Ca2+ transient in rat cardiomyocytes. On the other hand, both CGP 48506 and EMD 57033 show comparable, though quantitatively different, positive inotropic effects in electrically stimulated left ventricular strip preparations. It is unclear whether the PDE III inhibitory component of the profile of actions of EMD 57033 may play a role in preventing the increase in diastolic tension as expected from the skinned fibre experiments. It is noteworthy that both Ca2+ sensitizing agents act as positive inotropic compounds in the end-stage failing human heart where other inotropic agents like beta 1-adrenergic agonists or PDE inhibitors have been described to fail.

  11. Synthesis and molecular characterization of 5,5‧-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione)

    NASA Astrophysics Data System (ADS)

    Barakat, Assem; Al-Najjar, Hany J.; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Mabkhot, Yahia Nasser; Ghabbour, Hazem A.; Fun, Hoong-Kun

    2015-03-01

    A simple, economical, and green approach to the synthesis of 5,5‧-((2,4-dichlorophenyl)methylene)bis(1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione) 4 using a tandem Aldol condensation-Michael addition process in aqueous diethylamine medium was described. The 3D structure of the latter was confirmed by single-crystal X-ray structure determination. The molecular structure of the titled compound was calculated using DFT B3LYP/6-311G(d,p) method. The calculated geometric parameters are in good agreement with the experimental data obtained from our reported X-ay structure. The two pyrimidinetrione rings have C16 and C20 atoms deviated significantly from the ring plane. The electronic spectra of the studied compound have been calculated using the TD-DFT method. The longest wavelength band (257.8 nm, f = 0.0276) occurs due to H → L (86%) transition. The 1H and 13C NMR calculated chemical shifts using GIAO method showed good correlation with the experimental data. The molecular electrostatic potential (MEP) showed that the most reactive sites for electrophilic and nucleophilic attacks are the carbonyl oxygen (O5) and the H21 atoms, respectively. The NBO calculations were performed to predict the natural atomic charges at the different atomic sites and to study the different intramolecular charge transfer (ICT) interactions occurring in the studied system. Interestingly, there is some delocalization of electron densities from the occupied σ-type NBO of the C20sbnd H21 to the unoccupied π∗-NBO of the two adjacent carbonyl groups.

  12. Novel 2,5-disubstituted-1,3,4-oxadiazoles as anti-inflammatory drugs

    PubMed Central

    Durgashivaprasad, Ega; Mathew, Geetha; Sebastian, Sarine; Reddy, S.A Manohar; Mudgal, Jayesh; Nampurath, Gopalan Kutty

    2014-01-01

    Objective: 1,3,4-oxadiazole ring is a versatile moiety with a wide range of pharmacological properties. The present work deals with the synthesis and evaluation of the anti-inflammatory activity of two novel 2,5-disubstituted-1,3,4-oxadiazoles (OSD and OPD). Materials and Methods: Carrageenan-induced rat hind paw edema was employed as an acute model of inflammation. For evaluating sub-acute anti-inflammatory activity, carrageenan-induced inflammation in rat air pouch was employed. Complete Freund's adjuvant-induced arthritis in rats was used as a model of chronic inflammation. To evaluate in vitro anti-inflammatory activity, lipopolysaccharide (LPS)-stimulated RAW264.7 cells were used. Results: OSD (100 mg/kg) reduced carrageen-induced paw edema by 60%, and OPD (100 mg/kg) produced a modest 32.5% reduction. OSD also reduced leukocyte influx and myeloperoxidase in carrageenan-induced rat air pouch model. In complete Freund's adjuvant-induced arthritis model, both OSD and OPD (200 mg/kg for 14 days) reduced paw edema and NO levels. In LPS-stimulated RAW264.7 cells, OSD and OPD inhibited formation of nitric oxide and reactive oxygen species, with OPD showing a better activity in comparison to OSD. Conclusions: OSD was the better of the two compounds in in vivo models of inflammation. The o-phenol substitution at position 2 of oxadiazole ring in OSD may be responsible for its better in vivo anti-inflammatory activity. The ability of the compounds to inhibit LPS-induced pro-inflammatory mediator release suggests an anti-inflammatory mechanism targeting LPS-TLR4-NF-κB signalling pathway, which needs to be explored in detail. The disparate efficacy in vitro and in vivo also requires in-depth evaluation of the pharmacokinetics of these novel oxadiazoles. PMID:25298582

  13. Roles of 3,3′,4′,5-tetrachlorosalicylanilide in regulating extracellular electron transfer of Shewanella oneidensis MR-1

    PubMed Central

    Wang, Yong-Peng; Yu, Sheng-Song; Zhang, Hai-Ling; Li, Wen-Wei; Cheng, Yuan-Yuan; Yu, Han-Qing

    2015-01-01

    Microbial extracellular electron transfer (EET) is critically involved in many pollutant conversion processes in both natural environment and engineered bioelectrochemical systems (BES), but typically with limited efficiency and poor controllability. In this study, we discover an important role of uncouplers in affecting the microbial energy metabolism and EET. Dose of lower-concentration 3,3′,4′,5-tetrachlorosalicylanilide (TCS) in the anolyte promoted the current generation and substrate degradation of an MFC inoculated with Shewanella oneidensis MR-1. However, higher TCS dosage caused obvious microbial inhibition. Our results suggest a previously unknown role of uncouplers in regulating the microbial EET. In addition, the underlying mechanisms of such processes are investigated. This work broadens our view about the EET behaviors of microorganisms in real water environment where uncouplers are usually present, and suggests a possible new approach to regulate microbial EET in BES. PMID:25612888

  14. DFT studies on a high-energy density cage compound 1, 3, 5, 7, 9, 11-hexo(N(CH3)NO2)-2, 4, 6, 8, 10, 12-hexaazatetracyclo[5, 5, 0, 0, 0] dodecane

    NASA Astrophysics Data System (ADS)

    Li, Xiao-Hong; Yong, Yong-Liang; Zhang, Xian-Zhou

    2014-04-01

    The infrared and Raman spectra, heat of formation (HOF) and thermodynamic properties were investigated by B3LYP/6-31G** method for a new designed polynitro cage compound 1,3,5,7,9,11-hexo(N(CH3)NO2)-2,4,6,8,10,12-hexaazatetracyclo[5,5,0,0,0]dodecane. The detonation velocity (D) and pressure (P) were predicted by the Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies and bond orders for the weakest bonds were analysed to investigate the thermal stability of the title compound. The computational result shows that the detonation velocity and pressure of the title compound are superior to those of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), but inferior to those of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) and hexanitrohexaazaisowurtzitane (HNIW). And the analysis of thermal stability shows that the first step of pyrolysis is the rupture of the N7-NO2 bond. The crystal structure obtained by molecular mechanics belongs to the P21 space group, with the lattice parameters Z = 2, a = 11.8246 Å, b = 10.4632 Å, c = 15.9713 Å, ρ = 1.98 g cm-3.

  15. (2,2-Bipyridyl)bis(eta5-1,2,3,4,5-pentamethylcyclopentadienyl)Strontium(II)

    SciTech Connect

    Kazhdan, Daniel; Kazhdan, Daniel; Hu, Yung-Jin; Kokai, Akos; Levi, Zerubba; Rozenel, Sergio

    2008-07-03

    In the title compound, the Sr-N distances are 2.624 (3) and 2.676 (3) Angstroms. The Sr-centroid distances are 2.571 and 2.561 Angstroms. The N-C-C-N torsion angle in the bipyridine ligand is 2.2 (4){sup o}. Interestingly, the bipyridine ligand is tilted. The angle between the plane defined by Sr1, N1 and N2 and the plane defined by the 12 atoms of the bipyridine ligand is 10.7{sup o}.

  16. Synthesis, Characterization and Screening for Analgesic and Anti-inflammatory activities of 2, 5-disubstituted 1, 3, 4-oxadiazole derivatives.

    PubMed

    Dewangan, Dhansay; Nakhate, Kartik T; Tripathi, D K; Kashyap, Pranita; Dhongde, Hemant

    2015-01-01

    The aim of the present investigation was to synthesize, characterize and evaluate analgesic and anti- inflammatory activities of 2, 5-disubstituted 1, 3, 4-oxadiazole derivatives. The reaction of starting material 4-chloro-m-cresol with ethyl chloroacetate in dry acetone affords ethyl (4-chloro-3-methylphenoxy) acetate, which after reacting with the hydrazine hydrate in ethanol yields 2(4-chloro-3-methylphenoxy) acetohydrazide. When 2(4-chloro-3-methylphenoxy) acetohydrazide was treated with different aromatic aldehydes, aromatic acids and carbon disulfide in alcoholic solution, different 3-acetyl-5-[(4-chloro-3-methylphenoxy) methyl]-2-aryl-2, 3-dihydro-1, 3, 4-oxadiazole and 2-[(4-chloro-3-methylphenoxy) methyl]-5-aryl-1, 3, 4-oxadiazole derivatives were obtained. Purity of the derivatives was confirmed by thin layer chromatography and melting point. Structure of these derivatives was set up by determining infrared spectroscopy, nuclear magnetic resonance spectroscopy and mass spectroscopy. Further, the synthesized derivatives were evaluated for their analgesic and anti-inflammatory activities in rodents. In animal studies, the derivatives 3-acetyl-5-[(4-chloro-3- methylphenoxy)methyl]-2-(4-methoxyphenyl)-2,3-dihydro-1, 3, 4-oxadiazole and 4-{5-[(4-chloro-3- methylphenoxy)methyl]-1, 3, 4-oxadiazol-2-yl}pyridine show more potent analgesic activity and the derivatives 2-{3-acetyl-5-[(4-chloro-3-methylphenoxy)methyl]-2,3-dihydro-1, 3, 4-oxadiazol-2-yl}phenol and 3-acetyl-5- [(4-chloro-3-methylphenoxy)methyl]-2-(4-methoxyphenyl)-2,3-dihydro-1, 3, 4-oxadiazole exhibit more potent anti-inflammatory effect as compared to other derivatives. The results of the current study indicate that cyclization of acetohydrazide produces novel oxadiazole derivatives with potent analgesic and anti-inflammatory activities.

  17. Studies of the gas phase reactions of linalool, 6-methyl-5-hepten-2-ol and 3-methyl-1-penten-3-ol with O3 and OH radicals.

    PubMed

    Bernard, François; Daële, Véronique; Mellouki, Abdelwahid; Sidebottom, Howard

    2012-06-21

    The reactions of three unsaturated alcohols (linalool, 6-methyl-5-hepten-2-ol, and 3-methyl-1-penten-3-ol) with ozone and OH radicals have been studied using simulation chambers at T ∼ 296 K and P ∼ 760 Torr. The rate coefficient values (in cm(3) molecule(-1) s(-1)) determined for the three compounds are linalool, k(O3) = (4.1 ± 1.0) × 10(-16) and k(OH) = (1.7 ± 0.3) × 10(-10); 6-methyl-5-hepten-2-ol, k(O3) = (3.8 ± 1.2) × 10(-16) and k(OH) = (1.0 ± 0.3) × 10(-10); and 3-methyl-1-penten-3-ol, k(O3) = (5.2 ± 0.6) × 10(-18) and k(OH) = (6.2 ± 1.8) × 10(-11). From the kinetic data it is estimated that, for the reaction of O(3) with linalool, attack at the R-CH═C(CH(3))(2) group represents around (93 ± 52)% (k(6-methyl-5-hepten-2-ol)/k(linalool)) of the overall reaction, with reaction at the R-CH═CH(2) group accounting for about (1.3 ± 0.5)% (k(3-methyl-1-penten-3-ol)/k(linalool)). In a similar manner it has been calculated that for the reaction of OH radicals with linalool, attack of the OH radical at the R-CH═C(CH(3))(2) group represents around (59 ± 18)% (k(6-methyl-5-hepten-2-ol)/k(linalool)) of the total reaction, while addition of OH to the R-CH═CH(2) group is estimated to be around (36 ± 6)% (k(3-methyl-1-penten-3-ol)/k(linalool)). Analysis of the products from the reaction of O(3) with linalool confirmed that addition to the R-CH═C(CH(3))(2) group is the predominant reaction pathway. The presence of formaldehyde and hydroxyacetone in the reaction products together with compelling evidence for the generation of OH radicals in the system indicates that the hydroperoxide channel is important in the loss of the biradical [(CH(3))(2)COO]* formed in the reaction of O(3) with linalool. Studies on the reactions of O(3) with the unsaturated alcohols showed that the yields of secondary organic aerosols (SOAs) are higher in the absence of OH scavengers compared to the yields in their presence. However, even under low-NO(X) concentrations, the

  18. The 3' untranslated region of human Cyclin-Dependent Kinase 5 Regulatory subunit 1 contains regulatory elements affecting transcript stability

    PubMed Central

    Moncini, Silvia; Bevilacqua, Annamaria; Venturin, Marco; Fallini, Claudia; Ratti, Antonia; Nicolin, Angelo; Riva, Paola

    2007-01-01

    Background CDK5R1 plays a central role in neuronal migration and differentiation during central nervous system development. CDK5R1 has been implicated in neurodegenerative disorders and proposed as a candidate gene for mental retardation. The remarkable size of CDK5R1 3'-untranslated region (3'-UTR) suggests a role in post-transcriptional regulation of CDK5R1 expression. Results The bioinformatic study shows a high conservation degree in mammals and predicts several AU-Rich Elements (AREs). The insertion of CDK5R1 3'-UTR into luciferase 3'-UTR causes a decreased luciferase activity in four transfected cell lines. We identified 3'-UTR subregions which tend to reduce the reporter gene expression, sometimes in a cell line-dependent manner. In most cases the quantitative analysis of luciferase mRNA suggests that CDK5R1 3'-UTR affects mRNA stability. A region, leading to a very strong mRNA destabilization, showed a significantly low half-life, indicating an accelerated mRNA degradation. The 3' end of the transcript, containing a class I ARE, specifically displays a stabilizing effect in neuroblastoma cell lines. We also observed the interaction of the stabilizing neuronal RNA-binding proteins ELAV with the CDK5R1 transcript in SH-SY5Y cells and identified three 3'-UTR sub-regions showing affinity for ELAV proteins. Conclusion Our findings evince the presence of both destabilizing and stabilizing regulatory elements in CDK5R1 3'-UTR and support the hypothesis that CDK5R1 gene expression is post-transcriptionally controlled in neurons by ELAV-mediated mechanisms. This is the first evidence of the involvement of 3'-UTR in the modulation of CDK5R1 expression. The fine tuning of CDK5R1 expression by 3'-UTR may have a role in central nervous system development and functioning, with potential implications in neurodegenerative and cognitive disorders. PMID:18053171

  19. Structural, antimicrobial and computational characterization of 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea.

    PubMed

    Atiş, Murat; Karipcin, Fatma; Sarıboğa, Bahtiyar; Taş, Murat; Çelik, Hasan

    2012-12-01

    A new thiourea derivative, 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea (bcht) has been synthesized from the reaction of 2-amino-4-chlorophenol with benzoyl isothiocyanate. The title compound has been characterized by elemental analyses, FT-IR, (13)C, (1)H NMR spectroscopy and the single crystal X-ray diffraction analysis. The structure of bcht derived from X-ray diffraction of a single crystal has been presented. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts ((13)C NMR and (1)H NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The UV absorption spectra of the compound that dissolved in ACN and MeOH were recorded. Bcht was also screened for antimicrobial activity against pathogenic bacteria and fungi.

  20. Structural, antimicrobial and computational characterization of 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea

    NASA Astrophysics Data System (ADS)

    Atiş, Murat; Karipcin, Fatma; Sarıboğa, Bahtiyar; Taş, Murat; Çelik, Hasan

    2012-12-01

    A new thiourea derivative, 1-benzoyl-3-(5-chloro-2-hydroxyphenyl)thiourea (bcht) has been synthesized from the reaction of 2-amino-4-chlorophenol with benzoyl isothiocyanate. The title compound has been characterized by elemental analyses, FT-IR, 13C, 1H NMR spectroscopy and the single crystal X-ray diffraction analysis. The structure of bcht derived from X-ray diffraction of a single crystal has been presented. The structural and spectroscopic data of the molecule in the ground state were calculated by using density functional method using 6-311++G(d,p) basis set. The complete assignments of all vibrational modes were performed on the basis of the total energy distributions (TED). Isotropic chemical shifts (13C NMR and 1H NMR) were calculated using the gauge-invariant atomic orbital (GIAO) method. Theoretical calculations of bond parameters, harmonic vibration frequencies and nuclear magnetic resonance are in good agreement with experimental results. The UV absorption spectra of the compound that dissolved in ACN and MeOH were recorded. Bcht was also screened for antimicrobial activity against pathogenic bacteria and fungi.

  1. Vibrational and electronic absorption spectral studies of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole

    NASA Astrophysics Data System (ADS)

    Prasad, M. V. S.; Chaitanya, Kadali; Udaya Sri, N.; Veeraiah, V.

    2012-12-01

    The FT-IR and FT-Raman spectra of 5-amino-1-(4-bromophenyl)-3-phenyl-1-H-pyrazole have been measured in the regions 4000-400 cm-1 and 3500-100 cm-1, respectively. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been carried out with the help of DFT method. The assignments of the vibrational spectra have been carried out with the normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The first-order hyperpolarizability (β0) and related properties (μ, α0, and Δα) of 5A4BP3PP are calculated by using HF/6-31G(d,p) method on the finite field approach. Stability of the molecule arising from hyperconjugative interactions, charge delocalization have been analyzed using natural bonding orbital (NBO) analysis. The results show that electron density (ED) in the σ* and π* antibonding orbitals and second order delocalization energies E(2) confirms the occurrence of the intramolecular charge transfer (ICT) within the molecule. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by TDDFT using 6-31G(d,p). The HOMO-LUMO calculations indicating the charge transfer takes place within the molecule.

  2. Ca(2+) signals mediated by Ins(1,4,5)P(3)-gated channels in rat ureteric myocytes.

    PubMed Central

    Boittin, F X; Coussin, F; Morel, J L; Halet, G; Macrez, N; Mironneau, J

    2000-01-01

    Localized Ca(2+)-release signals (puffs) and propagated Ca(2+) waves were characterized in rat ureteric myocytes by confocal microscopy. Ca(2+) puffs were evoked by photorelease of low concentrations of Ins(1,4,5)P(3) from a caged precursor and by low concentrations of acetylcholine; they were also observed spontaneously in Ca(2+)-overloaded myocytes. Ca(2+) puffs showed some variability in amplitude, time course and spatial spread, suggesting that Ins(1,4,5)P(3)-gated channels exist in clusters containing variable numbers of channels and that within these clusters a variable number of channels can be recruited. Immunodetection of Ins(1,4,5)P(3) receptors revealed the existence of several spots of fluorescence in the confocal cell sections, supporting the existence of clusters of Ins(1,4,5)P(3) receptors. Strong Ins(1,4,5)P(3) photorelease and high concentrations of acetylcholine induced Ca(2+) waves that originated from an initiation site and propagated in the whole cell by spatial recruitment of neighbouring Ca(2+)-release sites. Both Ca(2+) puffs and Ca(2+) waves were blocked selectively by intracellular applications of heparin and an anti-Ins(1,4,5)P(3)-receptor antibody, but were unaffected by ryanodine and intracellular application of an anti-ryanodine receptor antibody. mRNAs encoding for the three subtypes of Ins(1,4,5)P(3) receptor and subtype 3 of ryanodine receptor were detected in these myocytes, and the maximal binding capacity of [(3)H]Ins(1,4,5)P(3) was 10- to 12-fold higher than that of [(3)H]ryanodine. These results suggest that Ins(1,4,5)P(3)-gated channels mediate a continuum of Ca(2+) signalling in smooth-muscle cells expressing a high level of Ins(1,4,5)P(3) receptors and no subtypes 1 and 2 of ryanodine receptors. PMID:10861244

  3. Antichagasic and trichomonacidal activity of 1-substituted 2-benzyl-5-nitroindazolin-3-ones and 3-alkoxy-2-benzyl-5-nitro-2H-indazoles.

    PubMed

    Fonseca-Berzal, Cristina; Ibáñez-Escribano, Alexandra; Reviriego, Felipe; Cumella, José; Morales, Paula; Jagerovic, Nadine; Nogal-Ruiz, Juan José; Escario, José Antonio; da Silva, Patricia Bernardino; Soeiro, Maria de Nazaré C; Gómez-Barrio, Alicia; Arán, Vicente J

    2016-06-10

    Two series of new 5-nitroindazole derivatives, 1-substituted 2-benzylindazolin-3-ones (6-29, series A) and 3-alkoxy-2-benzyl-2H-indazoles (30-37, series B), containing differently functionalized chains at position 1 and 3, respectively, have been synthesized starting from 2-benzyl-5-nitroindazolin-3-one 5, and evaluated against the protozoan parasites Trypanosoma cruzi and Trichomonas vaginalis, etiological agents of Chagas disease and trichomonosis, respectively. Many indazolinones of series A were efficient against different morphological forms of T. cruzi CL Brener strain (compounds 6, 7, 9, 10 and 19-21: IC50 = 1.58-4.19 μM for epimastigotes; compounds 6, 19-21 and 24: IC50 = 0.22-0.54 μM for amastigotes) being as potent as the reference drug benznidazole. SAR analysis suggests that electron-donating groups at position 1 of indazolinone ring are associated with an improved antichagasic activity. Moreover, compounds of series A displayed low unspecific toxicities against an in vitro model of mammalian cells (fibroblasts), which were reflected in high values of the selectivity indexes (SI). Compound 20 was also very efficient against amastigotes from Tulahuen and Y strains of T. cruzi (IC50 = 0.81 and 0.60 μM, respectively), showing low toxicity towards cardiac cells (LC50 > 100 μM). In what concerns compounds of series B, some of them displayed moderate activity against trophozoites of a metronidazole-sensitive isolate of T. vaginalis (35 and 36: IC50 = 9.82 and 7.25 μM, respectively), with low unspecific toxicity towards Vero cells. Compound 36 was also active against a metronidazole-resistant isolate (IC50 = 9.11 μM) and can thus be considered a good prototype for the development of drugs directed to T. vaginalis resistant to 5-nitroimidazoles.

  4. Synthesis, antityrosinase activity of curcumin analogues, and crystal structure of (1 E,4 E)-1,5-bis(4-ethoxyphenyl)penta-1,4-dien-3-one

    NASA Astrophysics Data System (ADS)

    Chantrapromma, S.; Ruanwas, P.; Boonnak, N.; Chantrapromma, K.; Fun, H.-K.

    2016-12-01

    Five derivatives of curcumin analogue ( R = OCH2CH3 ( 1), R = N(CH3)2 ( 2), R = 2,4,5-OCH3 ( 3), R = 2,4,6-OCH3 ( 4), and R = 3,4,5-OCH3 ( 5)) were synthesized and characterized by 1H NMR, FT-IR and UV-Vis spectroscopy. The synthesized derivatives were screened for antityrosinase activity, and found that 4 and 5 possess such activity. The crystal structure of 1 was determined by single crystal X-ray diffraction: monoclinic, sp. gr. P21/ c, a = 17.5728(15) Å, b = 5.9121(5) Å, c = 19.8269(13) Å, β = 121.155(5)°, Z = 4. The molecule 1 is twisted with the dihedral angle between two phenyl rings being 15.68(10)°. In the crystal packing, the molecules 1 are linked into chains by C-H···π interactions and further stacked by π···π interactions with the centroid-centroid distance of 3.9311(13) Å.

  5. Spectroscopic studies of [M(CO) 5M'(CO) 3(1,4-diazabuta-1,3-diene)] (M,M' = Mn, Re) and their photolysis products

    NASA Astrophysics Data System (ADS)

    Kokkes, M. W.; Brouwers, A. M. F.; Stufkens, D. J.; Oskam, A.

    1984-03-01

    Photolysis of [M(CO) 5M'(CO) 3(dab)] (M, M' = Mn, Re; dab = 1,4-diazabuta-1,3-diene, RNCHCHNR) in 2-Me-THF leads to both homolytic and heterolytic splitting of the metalmetal bond depending on the solution temperature. In a rigid medium such as a CH 4-matrix no breaking of the metalmetal bond is observed but instead formation of [M(CO) 3M'(CO) 3(dab)] in which compound the dab-ligand is σ,σ,π,π bridging between M and M'.

  6. 3,5-Dimethyl-1-thiocarbamoylpyrazole and its Pd(II) complexes: synthesis, spectral studies and antitumor activity.

    PubMed

    Rocha, F V; Barra, C V; Netto, A V G; Mauro, A E; Carlos, I Z; Frem, R C G; Ananias, S R; Quilles, M B; Stevanato, A; da Rocha, M C

    2010-05-01

    Complexes of the type [PdX2(tdmPz)] {X=Cl-(1), Br-(2); I-(3); SCN-(4); tdmPz=1-thiocarbamoyl-3,5-dimethylpyrazole} have been synthesized and characterized. Compound 1 was formed from the reaction between [PdCl2(CH3CN)2] and 1-thiocarbamoyl-3,5-dimethylpyrazole. Complexes 2, 3 and 4 were obtained by metathesis of the chloro groups from 1 by bromide, iodide and thiocyanate ions, respectively. All the compounds and cisplatin have been tested in vitro by MTT assay for their cytotoxicity against three murine cancer cell lines: mammary adenocarcinoma (LM3 and LMM3) and lung adenocarcinoma (LP07) as well towards normal murine peritoneal exudate cells (PEC). Promising cytotoxic effect against LM3 has been found for 3 showing IC50 equal to 24.5 microM which is comparable to the value obtained for cisplatin (30.3 microM).

  7. Copper-Catalyzed Oxidative C(sp(3))-H Functionalization for Facile Synthesis of 1,2,4-Triazoles and 1,3,5-Triazines from Amidines.

    PubMed

    Huang, Huawen; Guo, Wei; Wu, Wanqing; Li, Chao-Jun; Jiang, Huanfeng

    2015-06-19

    A facile and versatile catalytic system involving copper catalyst, K3PO4 as the base, and O2 as the oxidant has been developed to enable efficient synthesis of 2,4,6-trisubstituted and 2,6-disubstituted 1,3,5-triazines and 1,3-disubstituted 1,2,4-triazoles from amidines with trialkylamines, DMSO, and DMF as the reaction partners, respectively. This protocol features inexpensive metal catalyst, green oxidant, good functional group tolerance, and high regioselectivity, providing an efficient entry to those products that are challenging to prepare by traditional methods. A single-electron-transfer (SET) mechanism is proposed for these transformations.

  8. Crystal structure of 4,5-bis-(3,4,5-tri-meth-oxy-phen-yl)-2H-1,2,3-triazole methanol monosolvate.

    PubMed

    Madadi, Nikhil Reddy; Penthala, Narsimha Reddy; Bommagani, Shobanbabu; Parkin, Sean; Crooks, Peter A

    2014-10-01

    The title compound, C20H23N3O6·CH3OH, was synthesized by [3 + 2] cyclo-addition of (Z)-2,3-bis-(3,4,5-tri-meth-oxy-phen-yl)acrylo-nitrile with sodium azide and ammonium chloride in DMF/water. The central nitro-gen of the triazole ring is protonated. The dihedral angles between the triazole ring and the 3,4,5-tri-meth-oxy-phenyl ring planes are 34.31 (4) and 45.03 (5)°, while that between the 3,4,5-tri-meth-oxy-phenyl rings is 51.87 (5)°. In the crystal, the mol-ecules, along with two methanol solvent mol-ecules are linked into an R (4) 4(10) centrosymmetric dimer by N-H⋯O and O-H⋯N hydrogen bonds.

  9. Supramolecular hydrogen-bonded 1D arrangement in the crystals of 2,4-diamino-6-benzyl-1,3,5-triazine and 2,4-diamino-6-(4‧-methylbenzyl)-1,3,5-triazine

    NASA Astrophysics Data System (ADS)

    Janczak, Jan; Kubiak, Ryszard

    2009-02-01

    Two crystals of triazine derivatives, 2,4-diamino-6-benzyl-1,3,5-triazine ( 1) and 2,4-diamino-6-(4'-methylbenzyl)-1,3,5-triazine ( 2), are synthesised by a direct reaction of cyanoguanidine with the respective cyanocompounds. The IR spectra of the compounds are very similar. In the crystals the molecules are interconnected by N sbnd H⋯N hydrogen bonds forming one-dimensional hydrogen bonded polymer in 1 and three-dimensional hydrogen bonded network in 2. The arrangement of molecules in the crystal of 1 is denser than in 2 due to the π-π interactions between the π-clouds of the aromatic triazine rings that are absent in the crystal of 2. The geometries of the molecules in the crystals have been compared with those obtained by ab-initio molecular orbital calculated results that represent the geometries of molecules in the gas-phase.

  10. Structural and electronic properties of Sr1-xCaxTi0.5Mn0.5O3

    NASA Astrophysics Data System (ADS)

    Qasim, Ilyas; Blanchard, Peter E. R.; Kennedy, Brendan J.; Kamiyama, Takashi; Miao, Ping; Torii, Shuki

    2014-05-01

    The series of Sr1-xCaxTi1/2Mn1/2O3 perovskites has been prepared using solid state methods and their structures determined using combination of synchrotron X-ray and powder neutron diffraction. At room temperature the crystal structure evolves with increasing Ca content from Pm3barm→tetragonal I4/mcm→orthorhombic Pbnm, as a consequence of the sequential introduction of cooperative tilting of the (Ti/Mn)O6 octahedra. X-ray absorption measurements show the Mn is tetravalent in all oxides. Magnetic susceptibility measurements demonstrate all the oxides to be paramagnetic at room temperature, with a transition to a spin glass arrangement occurring at low temperatures. Electrical measurements prove that all the members are semiconductors and their activation energy increase with Ca doping amount.

  11. (E)-5-[(2-Hy-droxy-3-meth-oxy-benzyl-idene)amino]-1,3,4-thia-diazole-2(3H)-thione.

    PubMed

    Kargar, Hadi; Kia, Reza

    2011-12-01

    In the title compound, C(10)H(9)N(3)O(2)S(2), the dihedral angle between the benzene ring and the five-membered ring is 1.54 (13)°. An intra-molecular O-H⋯N hydrogen bond makes an S(6) ring. In the crystal, mol-ecules are linked together through bifurcated N-H⋯(O,O) hydrogen bonds having R(1) (2)(5) ring motifs, forming chains along the b axis. The crystal structure also features π-π inter-actions, with centroid-centroid distances of 3.699 (3)-3.767 (3) Å.

  12. Vasodilation effect of 2-benzyl-5-hydroxy-6-methoxy-3, 4-dihydroisoquinolin-1-one.

    PubMed

    Xu, Wei-Qi; Xiong, Zhi-Zheng; Chen, Ting-Ting; Gao, Xiao-Yan; Yu, Hang; Zhang, San-Qi; Cao, Yong-Xiao

    2012-08-01

    A 2-Benzyl-5-hydroxy-6-methoxy-3, 4-dihydroisoquinolin-1-one (ZC2) is a newly synthesized isoquinolinone compound. Its effect on vasodilation was evaluated in the present study. Isometric tension of rat artery rings was recorded by a sensitive myography system in vitro. The results showed that ZC2 relaxed rat mesenteric arteries pre-contracted by KCl, phenylephrine and 9, 11- dideoxy- 11α, 9α-epoxymethano-prostaglandin F2α (U46619), and abdominal aorta pre-contracted by KCl in a concentration-dependent manner. The ZC2-induced vasodilation was not affected by an endothelium denudation. ZC2 rightwards shifted the concentration-contraction curves, induced by KCl, phenylephrine, and 5-hydroxytryptamine (5-HT) in a non-parallel manner, which suggests that the vasodilation effects are most likely via voltage-dependent calcium channel (VDCC) and receptor-operated calcium channel (ROCC). Moreover, in Ca(2+)-free medium, ZC2 concentration-dependently depressed the vasoconstrictions induced by phenylephrine and CaCl(2), and decreased a contractile response induced by caffeine, which indicates a role of extracellular Ca(2+) influx inhibition through VDCC and ROCC, and intracellular Ca(2+) release from Ca(2+) store via the ryanodine receptors. Glibenclamide did not affect the vasodilation induced by ZC2, suggesting that ATP sensitive potassium channel is not involved in the vasodilation. The results indicate that ZC2 induces vasodilation by inhibiting the VDCC and ROCC, and receptormediated Ca(2+) influx and release. The inhibition of intracellular Ca(2+) release may be mediated via the ryanodine receptors.

  13. Synthesis and Photolysis of Model Compounds for Mechanistic Studies of 1,3,5-Trinitro-1,3,5-Triazacyclohexane (RDX) Decomposition.

    DTIC Science & Technology

    1978-06-01

    the photolys is of ROX by both ultraviolet and garna rays has been done by Darney 12 . For either energy sourc e the resul ts were I the sante . He...then absorbs 54% of the available energy and the N-nitropiperid ine the remaining 46~- . This indicates that the AE be tween the first singlet excited...I I 422 = ( x ) ( 4 l S ) + Y (435) where y y = ~~ - y = ~ (100) 23.5 7 Therefore the henzophenone is emitted 76.5 percent of the energy and

  14. Epigenetic Determinants of CYP1A1 Induction by the Aryl Hydrocarbon Receptor Agonist 3,3',4,4',5-Pentachlorobiphenyl (PCB 126)

    PubMed Central

    Vorrink, Sabine U.; Hudachek, Danielle R.; Domann, Frederick E.

    2014-01-01

    Many enzymes involved in xenobiotic metabolism, including cytochrome P450 (CYP) 1A1, are regulated by the aryl hydrocarbon receptor (AhR). 3,3',4,4',5-Pentachlorobiphenyl (PCB 126) is a potent ligand for AhR and can thus induce the expression of CYP1A1. Interestingly, we observed that human carcinoma cell lines derived from different types of epithelial cells displayed divergent degrees of CYP1A1 induction after exposure to PCB 126. Since epigenetic mechanisms are known to be involved in cell type-specific gene expression, we sought to assess the epigenetic determinants of CYP1A1 induction in these carcinoma cell lines. In contrast to HepG2 hepatocarcinoma cells, HeLa cervical carcinoma cells showed significantly lower levels of CYP1A1 mRNA expression following PCB 126 exposure. Our results show that the two cell lines maintained differences in the chromatin architecture along the CYP1A1 promoter region. Furthermore, treatment with the epigenetic modifiers, trichostatin A (TSA) and 5-aza-2'-deoxycytidine (5-Aza-dC), significantly increased the expression of CYP1A1 after PCB 126 treatment in HeLa cells. However, we did not observe apparent differences in methylation levels or specific location of CpG DNA methylation between the two cell lines in the analyzed CYP1A1 promoter region. Taken together, our findings suggest that the differences in CYP1A1 expression between HepG2 and HeLa cells are due to differences in the chromatin architecture of the CYP1A1 promoter and thus establish a role of epigenetic regulation in cell-specific CYP1A1 expression. PMID:25116688

  15. Doping of Cn (N = 1, 3, 5, 8) cluster ion tracks in polyimide

    NASA Astrophysics Data System (ADS)

    Fink, D.; Klett, R.; Chung, W. H.; Grünwald, R.; Döbeli, M.; Ames, F.; Chadderton, L. T.; Vacik, J.; Hnatowicz, V.

    Cn+ cluster ions (n = 1, 3, 5, and 8) are implanted at 1 MeV/carbon atom and at fluences of 1010 to 1014 cluster ions/cm2 into thin polyimide foils. The ion-induced radiochemical changes are examined by infrared spectroscopy. The samples are then doped with either aqueous LiCl, or methylene blue dye solutions. The dopant uptake is determined by UV-Vis spectrometry in the first, and by NDP (neutron depth profiling) in the latter case. NDP examinations additionally give information about the depth distributions of the incorporated Li+ ions. Remarkable changes in the infrared signals and in the dopant uptake are found only at fluences when ion track overlapping sets in. For the same fluence, clusters with larger size show more efficient destruction than smaller ones. Also the dopant uptake capability is higher in cluster-irradiated polymers than in single-atomic C+ ion irradiated samples. The depth distribution of the incorporated dopant usually consists of both a pronounced surface-near, and a bulk dopant-enriched region. The surface-near dopant profile increases in height and width with increasing cluster size and fluence. The depth profile shape of the bulk component follows the one of the ion's energy transfer to the target via nuclear collisions. A rule of thumb to describe the action of such a cluster ion onto polymers is given.

  16. Ultrasound-mediated synthesis of 4-substituted 1,4-dihydropyridine-3,5-dicarboxylates catalyzed by 1-carboxymethyl-3-methylimidazolium tetrafluoroborate under solvent free condition.

    PubMed

    He, Jing-Yu; Jia, Hui-Zhen; Yao, Qing-Guo; Liu, Si-Jie; Yue, Hong-Kun; Yu, Hong-Wei; Hu, Rui-Sheng

    2015-01-01

    4-Substituted 1,4-dihydropyridine-3,5-dicarboxylates (4) have been synthesized by the solvent-free reaction of aldehyde, methyl propiolate and ammonium carbonate catalyzed by ionic liquid 1-carboxymethyl-3-methylimidazolium tetrafluoroborate under ultrasonic irradiation. The effects of changes in the ultrasonic power, temperature, catalysts and reactants on the synthesis of 4-substituted 1,4-dihydropyridine-3,5-dicarboxylates (4) are discussed. With the optimized reaction conditions, various aldehydes were used to synthesize 1,4-dihydropyridines (4) under the influence of ultrasound irradiation. Compared with the conventional thermal methods, the remarkable advantages of this method are the simple experimental procedure, shorter reaction time (2-10min) and high yield of product (76-95%). Furthermore, the green catalytic system can be recycled specific times without significantly decreasing the yields and reaction rates.

  17. Chiral 1,5-disubstituted 1,3,5-hexahydrotriazine-2-N-nitroimine analogues as novel potent neonicotinoids: Synthesis, insecticidal evaluation and molecular docking studies.

    PubMed

    Sun, Chuanwen; Zhu, Jun; Wang, Haifeng; Jin, Jia; Xing, Jiahua; Yang, Dingrong

    2011-01-01

    A new series of 1,5-disubstituted 1,3,5-hexahydrotriazine-2-N-nitroimines (4a-4x) were designed and synthesized as novel chiral neonicotinoid analogues. The single-crystal structure of 4n was further determined by X-ray diffraction, and its S configuration was confirmed. Preliminary bioassay showed that compound 4e, 4k, 4u, 4v exhibited excellent insecticidal activities at 100 mg/L, while 4k had >90% mortality at 10 mg/L, which suggested it could be used as a lead for future development. Modeling the inhibitor-nAChR complexes by molecular docking studies explained the structure-activity relationships observed in vitro, and revealed an intriguing molecular binding mode at the active site of nAChR, which raised the possibility that these analogues may arbitrate their insecticidal activity through a mechanism other than imidacloprid.

  18. Crystallographic characterizations of eutectic and secondary carbides in a Fe-12Cr-2.5Mo-1.5W-3V-1.25C alloy

    NASA Astrophysics Data System (ADS)

    Guo, Jing; Liu, Ligang; Feng, Yunli; Liu, Sha; Ren, Xuejun; Yang, Qingxiang

    2017-02-01

    In this work, the morphology and structures of the eutectic and secondary carbides in a new high chromium Fe-12Cr-2.5Mo-1.5W-3V-1.25C designed for cold-rolling work roll were systematically studied. The precipitated carbides inside the grains and along the grain boundaries were investigated with optical microscope, scanning electron microscopy with energy dispersive spectroscopy, transmission electron microscopy and X-Ray diffraction. Selected area diffraction patterns have been successfully used to identify the crystal formation and lattice constants of the carbides with different alloying elements. The results show that the eutectic carbides precipitated contain MC and M2C distributed along the grain boundaries with dendrite feature. The composition and crystal structure analysis shows that the eutectic MC carbides contain VC and WC with a cubic and hexagonal crystal lattice structures respectively, while the eutectic M2C carbides predominantly contain V2C and Mo2C with orthorhombic and hexagonal crystal lattices respectively. The secondary carbides contain MC, M2C, M7C3 formed along the grain boundaries and their sizes are much larger than the eutectic carbides ones. The secondary M23C6 is much small (0.3-0.5μm) and is distributed dispersively inside the grain. Similar to the eutectic carbides, the secondary carbides also contain VC, WC, V2C, and Mo2C. M7C3 is hexagonal (Fe,Cr)7C3, while M23C6 is indexed to be in a cubic crystal form.

  19. Crystallographic characterizations of eutectic and secondary carbides in a Fe-12Cr-2.5Mo-1.5W-3V-1.25C alloy

    NASA Astrophysics Data System (ADS)

    Guo, Jing; Liu, Ligang; Feng, Yunli; Liu, Sha; Ren, Xuejun; Yang, Qingxiang

    2017-03-01

    In this work, the morphology and structures of the eutectic and secondary carbides in a new high chromium Fe-12Cr-2.5Mo-1.5W-3V-1.25C designed for cold-rolling work roll were systematically studied. The precipitated carbides inside the grains and along the grain boundaries were investigated with optical microscope, scanning electron microscopy with energy dispersive spectroscopy, transmission electron microscopy and X-Ray diffraction. Selected area diffraction patterns have been successfully used to identify the crystal formation and lattice constants of the carbides with different alloying elements. The results show that the eutectic carbides precipitated contain MC and M2C distributed along the grain boundaries with dendrite feature. The composition and crystal structure analysis shows that the eutectic MC carbides contain VC and WC with a cubic and hexagonal crystal lattice structures respectively, while the eutectic M2C carbides predominantly contain V2C and Mo2C with orthorhombic and hexagonal crystal lattices respectively. The secondary carbides contain MC, M2C, M7C3 formed along the grain boundaries and their sizes are much larger than the eutectic carbides ones. The secondary M23C6 is much small (0.3-0.5μm) and is distributed dispersively inside the grain. Similar to the eutectic carbides, the secondary carbides also contain VC, WC, V2C, and Mo2C. M7C3 is hexagonal (Fe,Cr)7C3, while M23C6 is indexed to be in a cubic crystal form.

  20. Methyl 3-[(1,1-dioxo-1λ6,2-benzothiazol-3-yl)amino]-5-nitrothiophene-2-carboxyl­ate

    PubMed Central

    Rode, Haridas B.; Chojnacki, Jarosław; Otto, Hans-Hartwig

    2012-01-01

    The title nitro­thio­phene compound, C13H9N3O6S2, crystallizes with two independent mol­ecules in the asymmetric unit; the mol­ecular structure of each is stabilized by an intra­molecular N—H⋯O hydrogen bond. The two mol­ecules adopt flattened but slightly different conformations, viz. the dihedral angle between the thio­phene ring and the essentailly planar 1,2-benzisothia­zole fragment (r.m.s. deviations = 0.0227 and 0.0108 Å, respectively) is 15.62 (11)° in one mol­ecule and 5.46 (11)° in the other. In the crystal, mol­ecules are arranged into layers parallel to (-111) with weak Car—H⋯O inter­actions formed within the layer. N—H⋯O hydrogen bonds also occur. There are π–π stacking inter­actions between the mol­ecules in neighbouring layers, the distance between the centroids of the 1,2-benzisothia­zole benzene rings being 3.8660 (16) Å. Moreover, dipolar S=O⋯C=O inter­actions with an O⋯C distance of 2.893 (3) Å are observed between the symmetry-independent mol­ecules in different layers. The title compound showed weak inhibition of HLE (human leukocyte elastase). PMID:23125736

  1. Inositol polyphosphate 5-phosphatase-controlled Ins(1,4,5)P3/Ca2+ is crucial for maintaining pollen dormancy and regulating early germination of pollen.

    PubMed

    Wang, Yuan; Chu, Yu-Jia; Xue, Hong-Wei

    2012-06-01

    Appropriate pollen germination is crucial for plant reproduction. Previous studies have revealed the importance of dehydration in maintaining pollen dormancy; here, we show that phosphatidylinositol pathway-controlled Ins(1,4,5)P(3)/Ca(2+) levels are crucial for maintaining pollen dormancy in Arabidopsis thaliana. An interesting phenotype, precocious pollen germination within anthers, results from a disruption of inositol polyphosphate 5-phosphatase 12 (5PT12). The knockout mutant 5pt12 has normal early pollen development and pollen dehydration, and exhibits hypersensitive ABA responses, indicating that precocious pollen germination is not caused either by abnormal dehydration or by suppressed ABA signaling. Deficiency of 5PT13 (a close paralog of 5PT12) synergistically enhances precocious pollen germination. Both basal Ins(1,4,5)P(3) levels and endogenous Ca(2+) levels are elevated in pollen from 5pt12 mutants, and 5pt12 5pt13 double mutants show an even higher precocious germination rate along with much higher levels of Ins(1,4,5)P(3)/Ca(2+). Strikingly, exogenous Ca(2+) stimulates the germination of wild-type pollen at floral stage 12, even in very low humidity, both in vitro and in vivo, and treatment with BAPTA, a [Ca(2+)](cyt) inhibitor, reduces the precocious pollen germination rates of 5pt12, 5pt13 and 5pt12 5pt13 mutants. These results indicate that the increase in the levels of Ins(1,4,5)P(3)/Ca(2+) caused by deficiency of inositol polyphosphate 5-phosphatases is sufficient to break pollen dormancy and to trigger early germination. The study reveals that independent of dehydration, the control of Ins(1,4,5)P(3)/Ca(2+) levels by Inositol polyphosphate 5-phosphatases is crucial for maintaining pollen dormancy.

  2. Selective inhibition of human immunodeficiency viruses by racemates and enantiomers of cis-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine.

    PubMed Central

    Schinazi, R F; McMillan, A; Cannon, D; Mathis, R; Lloyd, R M; Peck, A; Sommadossi, J P; St Clair, M; Wilson, J; Furman, P A

    1992-01-01

    2',3'-Dideoxy-5-fluoro-3'-thiacytidine (FTC) has been shown to be a potent and selective compound against human immunodeficiency virus type 1 in acutely infected primary human lymphocytes. FTC is also active against human immunodeficiency virus type 2, simian immunodeficiency virus, and feline immunodeficiency virus in various cell culture systems, including human monocytes. The antiviral activity can be prevented by 2'-deoxycytidine, but not by other natural nucleosides, suggesting that FTC must be phosphorylated to be active and 2'-deoxycytidine kinase is responsible for the phosphorylation. By using chiral columns or enzymatic techniques, the two enantiomers of FTC were separated. The (-)-beta-enantiomer of FTC was about 20-fold more potent than the (+)-beta-enantiomer against human immunodeficiency virus type 1 in peripheral blood mononuclear cells and was also effective in thymidine kinase-deficient CEM cells. Racemic FTC and its enantiomers were nontoxic to human lymphocytes and other cell lines at concentrations of up to 100 microM. Studies with human bone marrow cells indicated that racemic FTC and its (-)-enantiomer had a median inhibitory concentration of > 30 microM. The (+)-enantiomer was significantly more toxic than the (-)-enantiomer to myeloid progenitor cells. The susceptibilities to FTC of pretherapy isolates in comparison with those of posttherapy 3'-azido-3'-deoxythymidine-resistant viruses in human lymphocytes were not substantially different. Similar results were obtained with well-defined 2',3'-dideoxyinosine- and nevirapine-resistant viruses. (-)-FTC-5'-triphosphate competitively inhibited human immunodeficiency virus type 1 reverse transcriptase, with an inhibition constant of 2.9 microM, when a poly(I)n.oligo(dC)19-24 template primer was used. These results suggest that further development of the (-)-Beta-enantiomer of FTC is warranted as an antiviral agent for infections caused by human immunodeficiency viruses. Images PMID:1283296

  3. Infrared spectrum, structural and optical properties and molecular docking study of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde

    NASA Astrophysics Data System (ADS)

    Mary, Y. Sheena; Panicker, C. Yohannan; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.; Al-Saadi, Abdulaziz A.; Van Alsenoy, C.; War, Javeed Ahmad; Fun, H. K.

    2015-03-01

    The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 3-(4-fluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde have been investigated experimentally and theoretically. The title compound was optimized using at HF and DFT levels of calculations. The B3LYP/6-311++G(d,p) (5D,7F) results and in agreement with experimental infrared bands. The normal modes are assigned using potential energy distribution. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using natural bonding orbital analysis. The frontier molecular orbital analysis is used to determine the charge transfer within the molecule. From molecular electrostatic potential map, it is evident that the negative electrostatic potential regions are mainly localized over the carbonyl group and mono substituted phenyl ring and are possible sites for electrophilic attack and, positive regions are localized around all para substituted phenyl and pyrazole ring, indicating possible sites for nucleophilic attack. First hyperpolarizability is calculated in order to find its role in nonlinear optics. The geometrical parameters are in agreement with experimental data. From the molecular docking studies, it is evident that the fluorine atom attached to phenyl ring and the carbonyl group attached to pyrazole ring are crucial for binding and the results draw us to the conclusion that the compound might exhibit phosphodiesterase inhibitory activity.

  4. PGC-1α Promotes Ureagenesis in Mouse Periportal Hepatocytes through SIRT3 and SIRT5 in Response to Glucagon

    PubMed Central

    Li, Lulu; Zhang, Ping; Bao, Zhengxi; Wang, Tongxin; Liu, Shuang; Huang, Feiruo

    2016-01-01

    Excess ammonia is produced during fasting when amino acids are used for glucogenesis. Together with ureagenesis, glucogenesis occurs in periportal hepatocytes mediated mainly through the peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PGC-1α). In vivo experiments showed that fasting strongly stimulated mice glucagon secretion, hepatic PGC-1α, sirtuin 3 (SIRT3) and sirtuin 5 (SIRT5) expression and ureagenesis enzymatic activity such as carbamoyl phosphate synthetase 1 (CPS1) and ornithine transcarbamoylase (OTC). Interestingly, 15N-labeled urea and 13C-labeled glucose production in wild-type mice were significantly increased compared with PGC-1α null mice by [15N,13C]alanine perfused liver. Glucagon significantly stimulated ureagenesis, expression of SIRT3, SIRT5 and the activities of CPS1 and OCT but did not stimulate PGC-1α silencing hepatocytes in mice periportal hepatocytes. Contrarily, PGC-1α overexpression significantly increased the expression of SIRT3, SIRT5 and the activities of CPS1 and OTC, but induced no significant changes in CPS1 and OTC expression. Morever, SIRT3 directly deacetylates and upregulates the activity of OTC, while SIRT5 deacetylates and stimulates the activity of CPS1. During fasting, PGC-1α facilitates ureagenesis in mouse periportal hepatocytes by deacetylating CPS1 and OTC modulated by mitochondrial deacetylase, SIRT3 and SIRT5. This mechanism may be relevant to ammonia detoxification and metabolic homeostasis in liver during fasting. PMID:27052737

  5. PGC-1α Promotes Ureagenesis in Mouse Periportal Hepatocytes through SIRT3 and SIRT5 in Response to Glucagon.

    PubMed

    Li, Lulu; Zhang, Ping; Bao, Zhengxi; Wang, Tongxin; Liu, Shuang; Huang, Feiruo

    2016-04-07

    Excess ammonia is produced during fasting when amino acids are used for glucogenesis. Together with ureagenesis, glucogenesis occurs in periportal hepatocytes mediated mainly through the peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PGC-1α). In vivo experiments showed that fasting strongly stimulated mice glucagon secretion, hepatic PGC-1α, sirtuin 3 (SIRT3) and sirtuin 5 (SIRT5) expression and ureagenesis enzymatic activity such as carbamoyl phosphate synthetase 1 (CPS1) and ornithine transcarbamoylase (OTC). Interestingly, (15)N-labeled urea and (13)C-labeled glucose production in wild-type mice were significantly increased compared with PGC-1α null mice by [(15)N,(13)C]alanine perfused liver. Glucagon significantly stimulated ureagenesis, expression of SIRT3, SIRT5 and the activities of CPS1 and OCT but did not stimulate PGC-1α silencing hepatocytes in mice periportal hepatocytes. Contrarily, PGC-1α overexpression significantly increased the expression of SIRT3, SIRT5 and the activities of CPS1 and OTC, but induced no significant changes in CPS1 and OTC expression. Morever, SIRT3 directly deacetylates and upregulates the activity of OTC, while SIRT5 deacetylates and stimulates the activity of CPS1. During fasting, PGC-1α facilitates ureagenesis in mouse periportal hepatocytes by deacetylating CPS1 and OTC modulated by mitochondrial deacetylase, SIRT3 and SIRT5. This mechanism may be relevant to ammonia detoxification and metabolic homeostasis in liver during fasting.

  6. Column transport studies of 3-nitro-1,2,4-triazol-5-one (NTO) in soils.

    PubMed

    Mark, Noah; Arthur, Jennifer; Dontsova, Katerina; Brusseau, Mark; Taylor, Susan; Šimůnek, Jiří

    2017-03-01

    Development of the new, insensitive, energetic compound, NTO (3-nitro-1,2,4-triazol-5-one), creates need for the data on NTO's fate and transport to predict its behavior in the environment and potential for groundwater contamination. To measure the transport of NTO in soils, we conducted miscible-displacement experiments under steady state and interrupted flow conditions using eight soils having varying physical and geochemical properties. The breakthrough curve (BTC) data were analyzed using temporal moment analysis and simulated using HYDRUS-1D to determine transport parameters and better understand the mechanisms of sorption and transformation. Parameters determined from the miscible-displacement study were compared to results obtained from batch experiments conducted for the same soils, and examined in relation to soil properties. Column NTO linear adsorption coefficients (Kd) were low and correlated well (P = 0.000049) with measurements from the batch studies. NTO transformation rate constants increased and NTO recovery decreased with increase in soil organic carbon (OC) content. Autoclaved soils had slower transformation rates and greater NTO recoveries indicating that microorganisms play a role in NTO transformation. In addition, the transformation rate increased with time in soils with higher OC. Monod-type kinetics was implemented in HYDRUS-1D to simulate the observed increase in transformation rate with time. We think this phenomenon is due to bacterial growth. Results indicate very low adsorption of NTO in a range of soils, but natural attenuation through transformation that, depending on soil OC content and hydraulic residence time, could result in complete removal of NTO.

  7. Unexpected antipsychotic-like activity with the muscarinic receptor ligand (5R,6R)6-(3-propylthio-1,2,5-thiadiazol-4-yl)-1-azabicyclo[3.2.1]octane .

    PubMed

    Bymaster, F P; Shannon, H E; Rasmussen, K; Delapp, N W; Mitch, C H; Ward, J S; Calligaro, D O; Ludvigsen, T S; Sheardown, M J; Olesen, P H; Swedberg, M D; Sauerberg, P; Fink-Jensen, A

    1998-09-04

    (5R,6R)6-(3-propylthio-1,2,5-thiadiazol-4-yl)-1-azabicyclo[3 .2.1]octane (PTAC) is a potent muscarinic receptor ligand with high affinity for central muscarinic receptors and no or substantially less affinity for a large number of other receptors or binding sites including dopamine receptors. The ligand exhibits partial agonist effects at muscarinic M2 and M4 receptors and antagonist effects at muscarinic M1, M3 and M5 receptors. PTAC inhibited conditioned avoidance responding, dopamine receptor agonist-induced behavior and D-amphetamine-induced FOS protein M5 expression in the nucleus accumbens without inducing catalepsy, tremor or salivation at pharmacologically relevant doses. The effect of PTAC on conditioned avoidance responding and dopamine receptor agonist-induced behavior was antagonized by the acetylcholine receptor antagonist scopolamine. The compound selectively inhibited dopamine cell firing (acute administration) as well as the number of spontaneously active dopamine cells (chronic administration) in the limbic ventral tegmental area (A10) relative to the non-limbic substantia nigra, pars compacta (A9). The results demonstrate that PTAC exhibits functional dopamine receptor antagonism despite its lack of affinity for the dopamine receptors and indicate that muscarinic receptor partial agonists may be an important new approach in the medical treatment of schizophrenia.

  8. Probing royal demolition explosive (1,3,5-trinitro-1,3,5-triazocyclohexane) by low-energy electrons: Strong dissociative electron attachment near 0 eV.

    PubMed

    Sulzer, P; Mauracher, A; Ferreira da Silva, F; Denifl, S; Märk, T D; Probst, M; Limão-Vieira, P; Scheier, P

    2009-10-14

    Low energy electron attachment to gas phase royal demolition explosive (RDX) (and RDX-A3) has been performed by means of a crossed electron-molecular beam experiment in an electron energy range from 0 to 14 eV with an energy resolution of approximately 70 meV. The most intense signals are observed at 102 and 46 amu and assigned to C(2)H(4)N(3)O(2) (-) and NO(2) (-), respectively. Anion efficiency curves of 16 anions have been measured. Product ions are observed mainly in the low energy region, near 0 eV arising from surprisingly complex reactions associated with multiple bond cleavages and structural and electronic rearrangement. The remarkable instability of RDX to electron attachment with virtually thermal electrons reflects the highly explosive nature of this compound. The present results are compared to other explosive aromatic nitrocompounds studied in our laboratory recently.

  9. Regulation of Voltage-Gated K+ Channel Kv1.5 by the Janus Kinase JAK3.

    PubMed

    Warsi, Jamshed; Elvira, Bernat; Bissinger, Rosi; Hosseinzadeh, Zohreh; Lang, Florian

    2015-12-01

    The tyrosine kinase Janus kinase 3 (JAK3) participates in the regulation of cell proliferation and apoptosis. The kinase further influences ion channels and transport proteins. The present study explored whether JAK3 contributes to the regulation of the voltage-gated K(+) channel Kv1.5, which participates in the regulation of diverse functions including atrial cardiac action potential and tumor cell proliferation. To this end, cRNA encoding Kv1.5 was injected into Xenopus oocytes with or without additional injection of cRNA encoding wild-type JAK3, constitutively active (A568V)JAK3, or inactive (K851A)JAK3. Voltage-gated K(+) channel activity was measured utilizing dual electrode voltage clamp, and Kv1.5 channel protein abundance in the cell membrane was quantified utilizing chemiluminescence of Kv1.5 containing an extracellular hemagglutinin epitope (Kv1.5-HA). As a result, Kv1.5 activity and Kv1.5-HA protein abundance were significantly decreased by wild-type JAK3 and (A568V)JAK3, but not by (K851A)JAK3. Inhibition of Kv1.5 protein insertion into the cell membrane by brefeldin A (5 μM) resulted in a decline of the voltage-gated current, which was similar in the absence and presence of (A568V)JAK3, suggesting that (A568V)JAK3 did not accelerate Kv1.5 protein retrieval from the cell membrane. A 24 h treatment with ouabain (100 µM) significantly decreased the voltage-gated current in oocytes expressing Kv1.5 without or with (A568V)JAK3 and dissipated the difference between oocytes expressing Kv1.5 alone and oocytes expressing Kv1.5 with (A568V)JAK3. In conclusion, JAK3 contributes to the regulation of membrane Kv1.5 protein abundance and activity, an effect sensitive to ouabain and thus possibly involving Na(+)/K(+) ATPase activity.

  10. Local-anesthetic like inhibition of the cardiac sodium channel Nav1.5 α-subunit by 5-HT3 receptor antagonists.

    PubMed

    Van't Klooster, Mariet P; Foadi, Nilufar; Hage, Axel; Stoetzer, Carsten; Wegner, Florian; Eberhardt, Mirjam; Leffler, Andreas

    2016-10-15

    5-hydroxytryptamine 3 receptor (5-HT3 receptor) antagonists are administered for prevention and therapy of nausea and vomiting. Although regarded as safe therapeutics, they can also provoke arrhythmias by prolonging the QRS interval. However, the mechanisms mediating this cardiotoxicity are poorly understood. Here we investigated effects of 5-HT3 receptor antagonists on the cardiac Na(+) channel Nav1.5. We explored the interaction of dolasetron, tropisetron, granisetron and ondansetron on the human α-subunit Nav1.5 heterologously expressed in HEK293 cells. Sodium currents were explored by means of whole-cell patch clamp recordings. All four substances inhibited the Nav1.5 in a concentration and state-dependent manner. Dolasetron displayed the lowest blocking efficacy, and tropisetron was the most potent blocker with a half maximum blocking concentration of 18µM for tonic block of inactivated channels. Tropisetron was also the most potent use-dependent inhibitor, and it also induced a strong open -channel block. Both tonic and use-dependent block by tropisetron were abbreviated on the local-anesthetic insensitive mutant Nav1.5-F1760A. Co-administration of tropisetron and the local anesthetic bupivacaine or the hypnotic propofol augmented inhibition of Nav1.5. Our data demonstrate that 5-HT3 receptor antagonists induce a local-anesthetic like inhibition of Nav1.5, and that they display different blocking efficacies. Reports on a relevant cardiotoxicity of dolasetron as opposed to other 5-HT3 receptor antagonists do not seem to correlate with a block of Nav1.5. As inhibition of Nav1.5 was enhanced by propofol and bupivacaine however, it is possible that a combined administration of Na(+) channel blockers and 5-HT3 receptor antagonists can provoke arrhythmias.

  11. 3,5-di-iodothyronine stimulates tilapia growth through an alternate isoform of thyroid hormone receptor β1.

    PubMed

    Navarrete-Ramírez, Pamela; Luna, Maricela; Valverde-R, Carlos; Orozco, Aurea

    2014-02-01

    Recent studies in our laboratory have shown that in some teleosts, 3,5-di-iodothyronine (T2 or 3,5-T2) is as bioactive as 3,5,3'-tri-iodothyronine (T3) and that its effects are in part mediated by a TRβ1 (THRB) isoform that contains a 9-amino acid insert in its ligand-binding domain (long TRβ1 (L-TRβ1)), whereas T3 binds preferentially to a short TRβ1 (S-TRβ1) isoform that lacks this insert. To further understand the functional relevance of T2 bioactivity and its mechanism of action, we used in vivo and ex vivo (organotypic liver cultures) approaches and analyzed whether T3 and T2 differentially regulate the S-TRβ1 and L-TRβ1s during a physiological demand such as growth. In vivo, T3 and T2 treatment induced body weight gain in tilapia. The expression of L-TRβ1 and S-TRβ1 was specifically regulated by T2 and T3 respectively both in vivo and ex vivo. The TR antagonist 1-850 effectively blocked thyroid hormone-dependent gene expression; however, T3 or T2 reversed 1-850 effects only on S-TRβ1 or L-TRβ1 expression, respectively. Together, our results support the notion that both T3 and T2 participate in the growth process; however, their effects are mediated by different, specific TRβ1 isoforms.

  12. The PPFLMLLKGSTR motif in globular domain 3 of the human laminin-5 {alpha}3 chain is crucial for integrin {alpha}3{beta}1 binding and cell adhesion

    SciTech Connect

    Kim, Jin-Man; Park, Won Ho; Min, Byung-Moo . E-mail: bmmin@snu.ac.kr

    2005-03-10

    Laminin-5 regulates various cellular functions, including cell adhesion, spreading, and motility. Here, we expressed the five human laminin {alpha}3 chain globular (LG) domains as monomeric, soluble fusion proteins, and examined their biological functions and signaling. Recombinant LG3 (rLG3) protein, unlike rLG1, rLG2, rLG4, and rLG5, played roles in cell adhesion, spreading, and integrin {alpha}3{beta}1 binding. More significantly, we identified a novel motif (PPFLMLLKGSTR) in the LG3 domain that is crucial for these responses. Studies with the synthetic peptides delineated the PPFLMLLKGSTR peptide within LG3 domain as a major site for both integrin {alpha}3{beta}1 binding and cell adhesion. Substitution mutation experiments suggest that the Arg residue is important for these activities. rLG3 protein- and PPFLMLLKGSTR peptide-induced keratinocyte adhesion triggered cell signaling through FAK phosphorylation at tyrosine-397 and -577. To our knowledge, this is the first report demonstrating that the PPFLMLLKGSTR peptide within the LG3 domain is a novel motif that is capable of supporting integrin {alpha}3{beta}1-dependent cell adhesion and spreading.

  13. A far- and Mid-infrared Study of HMX (octahydro-1 3 5 7-tetranitro-1 3 5 7-terazocine) Under High Pressure

    SciTech Connect

    M Pravica; M Galley; E Kim; P Weck; Z Liu

    2011-12-31

    We report two separate synchrotron FTIR measurements of the high explosive HMX at ambient temperature and static high pressure in the far- (100-500 wavenumbers) and mid- (500-3200 wavenumbers) infrared (IR) regions up to 30 GPa. The sample for the far-IR experiment was loaded with no pressure-transmitting medium and the sample for the mid-IR study utilized a KBr pressurizing medium. Two possible phase transitions from beta-HMX at ambient conditions were observed near 5 and 12 GPa (likely into the epsilon phase). A phase transition was observed near 25 GPa probably into the delta phase. Pressure cycling in both experiments found no irreversible damage within this pressure range.

  14. A Far- and Mid-Infrared Study of HMX (octahydro- 1,3,5,7-tetranitro-1,3,5,7-tetrazocine) under High Pressure

    NASA Astrophysics Data System (ADS)

    Pravica, Michael; Galley, Martin; Kim, Eunja; Weck, Phillipe; Liu, Zhenxian

    2010-10-01

    We report two separate synchrotron FTIR measurements of the high explosive HMX at ambient temperature and static high pressure in the far- (100-500 wavenumbers) and mid- (500-3200 wavenumbers) infrared (IR) regions up to 30 GPa. The sample for the far-IR experiment was loaded with no pressure-transmitting medium and the sample for the mid-IR study utilized a KBr pressurizing medium. Two possible phase transitions from beta-HMX at ambient conditions were observed near 5 and 12 GPa (likely into the epsilon phase). A phase transition was observed near 25 GPa probably into the delta phase. Pressure cycling in both experiments found no irreversible damage within this pressure range.

  15. Hot bands in the region of the v5 band of HCCI: the Fermi resonance v3 = 1/v5 = 2

    NASA Astrophysics Data System (ADS)

    Tolonen, A.-M.; Alanko, S.; Paso, R.; Horneman, V.-M.; Nelander, B.

    The Fourier transform infrared spectrum of monoiodoacetylene, HCCI, between 180 cm-1 and 320 cm-1 has been studied at a resolution of 0·0010 cm-1. The hot bands, v3 ← v15, 2v05 ← v15 and 2v25 ← v15, associated with the v5 fundamental have been analysed by considering especially the Fermi resonance between the levels v3 = 1 and v5 = 2. The next layer of the hot bands, (v3 + v5)1 ← v3, (v3 + v5)1 ← 2v0, 25, and 3v1, 35 ← 2v0, 25, has been analysed by taking into account the Fermi resonance between the levels v3 = v5 = 1 and v5 = 3. Also the various l responances at the overtone levels have been considered. As a result, the vibrational and rotational constants and the resonance parameters for the vibrational levels investigated have been obtained.

  16. Novel aryl and heteroaryl substituted N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamides as selective GSK-3 inhibitors.

    PubMed

    Koryakova, Angela G; Ivanenkov, Yan A; Ryzhova, Elena A; Bulanova, Elena A; Karapetian, Ruben N; Mikitas, Olga V; Katrukha, Eugeny A; Kazey, Vasily I; Okun, Ilya; Kravchenko, Dmitry V; Lavrovsky, Yan V; Korzinov, Oleg M; Ivachtchenko, Alexandre V

    2008-06-15

    Synthesis, biological evaluation, and SAR dependencies for a series of novel aryl and heteroaryl substituted N-[3-(4-phenylpiperazin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide inhibitors of GSK-3beta kinase are described. The inhibitory activity of the synthesized compounds is highly dependent on the character of substituents in the phenyl ring and the nature of terminal heterocyclic fragment of the core molecular scaffold. The most potent compounds from this series contain 3,4-di-methyl or 2-methoxy substituents within the phenyl ring and 3-pyridine fragment connected to the 1,2,4-oxadiazole heterocycle. These compounds selectively inhibit GSK-3beta kinase with IC(50) value of 0.35 and 0.41 microM, respectively.

  17. CCL3L1 gene-containing segmental duplications and polymorphisms in CCR5 affect risk of systemic lupus erythaematosus

    PubMed Central

    Mamtani, M; Rovin, B; Brey, R; Camargo, J F; Kulkarni, H; Herrera, M; Correa, P; Holliday, S; Anaya, J-M; Ahuja, S K

    2013-01-01

    Objectives There is an enrichment of immune response genes that are subject to copy number variations (CNVs). However, there is limited understanding of their impact on susceptibility to human diseases. CC chemokine ligand 3 like-1 (CCL3L1) is a potent ligand for the HIV coreceptor, CC chemokine receptor 5 (CCR5), and we have demonstrated previously an association between CCL3L1- gene containing segmental duplications and polymorphisms in CCR5 and HIV/AIDS susceptibility. Here, we determined the association between these genetic variations and risk of developing systemic lupus erythaematosus (SLE), differential recruitment of CD3+ and CD68+ leukocytes to the kidney, clinical severity of SLE reflected by autoantibody titres and the risk of renal complications in SLE. Methods We genotyped 1084 subjects (469 cases of SLE and 615 matched controls with no autoimmune disease) from three geographically distinct cohorts for variations in CCL3L1 and CCR5. Results Deviation from the average copy number of CCL3L1 found in European populations increased the risk of SLE and modified the SLE-influencing effects of CCR5 haplotypes. The CCR5 human haplogroup (HH)E and CCR5-Δ32-bearing HHG*2 haplotypes were associated with an increased risk of developing SLE. An individual’s CCL3L1–CCR5 genotype strongly predicted the overall risk of SLE, high autoantibody titres, and lupus nephritis as well as the differential recruitment of leukocytes in subjects with lupus nephritis. The CCR5 HHE/HHG*2 genotype was associated with the maximal risk of developing SLE. Conclusion CCR5 haplotypes HHE and HHG*2 strongly influence the risk of SLE. The copy number of CCL3L1 influences risk of SLE and modifies the SLE-influencing effects associated with CCR5 genotypes. These findings implicate a key role of the CCL3L1–CCR5 axis in the pathogenesis of SLE. PMID:17971457

  18. 3-(4-Chloro-phenyl-diazen-yl)-1-methyl-1,4,5,6-tetra-hydro-pyridine.

    PubMed

    Meneghetti, Fiorella; Bombieri, Gabriella; Tonelli, Michele

    2008-06-19

    The title compound, C(12)H(14)ClN(3), represents the planar azoenamine tautomer. The benzene ring forms a dihedral angle of 2.5 (1)° with the azoenamine group. Electron delocalization is indicated by the values of the bond lengths in the chain. The tetra-hydro-pyridine ring adopts a half-chair conformation and the dihedral angle between the least-squares plane defined by the five coplanar C atoms and the azoenamine unit is 2.0 (1)°, while the envelope-flap C atom lies out of this plane by 0.579 (2) Å. The mol-ecular packing is governed by van der Waals inter-actions through the stacking of adjacent mol-ecules, resulting in a two-dimensional sheet structure.

  19. Low-Temperature Bonding of Bi0.5Sb1.5Te3 Thermoelectric Material with Cu Electrodes Using a Thin-Film In Interlayer

    NASA Astrophysics Data System (ADS)

    Lin, Yan-Cheng; Yang, Chung-Lin; Huang, Jing-Yi; Jain, Chao-Chi; Hwang, Jen-Dong; Chu, Hsu-Shen; Chen, Sheng-Chi; Chuang, Tung-Han

    2016-09-01

    A Bi0.5Sb1.5Te3 thermoelectric material electroplated with a Ni barrier layer and a Ag reaction layer was bonded with a Ag-coated Cu electrode at low temperatures of 448 K (175 °C) to 523 K (250 °C) using a 4- μm-thick In interlayer under an external pressure of 3 MPa. During the bonding process, the In thin film reacted with the Ag layer to form a double layer of Ag3In and Ag2In intermetallic compounds. No reaction occurred at the Bi0.5Sb1.5Te3/Ni interface, which resulted in low bonding strengths of about 3.2 MPa. The adhesion of the Bi0.5Sb1.5Te3/Ni interface was improved by precoating a 1- μm Sn film on the surface of the thermoelectric element and preheating it at 523 K (250 °C) for 3 minutes. In this case, the bonding strengths increased to a range of 9.1 to 11.5 MPa after bonding at 473 K (200 °C) for 5 to 60 minutes, and the shear-tested specimens fractured with cleavage characteristics in the interior of the thermoelectric material. The bonding at 448 K (175 °C) led to shear strengths ranging from 7.1 to 8.5 MPa for various bonding times between 5 and 60 minutes, which were further increased to the values of 10.4 to 11.7 MPa by increasing the bonding pressure to 9.8 MPa. The shear strengths of Bi0.5Sb1.5Te3/Cu joints bonded with the optimized conditions of the modified solid-liquid interdiffusion bonding process changed only slightly after long-term exposure at 473 K (200 °C) for 1000 hours.

  20. Simulation of a beyond design-basis-accident with RELAP5/MOD3.1

    SciTech Connect

    Banati, J.

    1995-09-01

    This paper summarizes the results of analyses, parametric and sensitivity studies, performed using the RELAP5/MOD3.1 computer code for the 4th IAEA Standard Problem Exercise (SPE-4). The test, conducted on the PMK-2 facility in Budapest, involved simulation of a Small Break Loss Of Coolant Accident (SBLOCA) with a 7.4% break in the cold leg of a VVER-440 type pressurized water reactor. According to the scenario, the unavailability of the high pressure injection system led to a beyond design basis accident. For prevention of core damage, secondary side bleed-and-feed accident management measures were applied. A brief description of the PMK-2 integral type test facility is presented, together with the profile and some key phenomenological aspects of this particular experiment. Emphasis is placed on the ability of the code to predict the main trends observed in the test and thus, an assessment is given for the code capabilities to represent the system transient.

  1. Synthesis and resolution of (+-)-7-chloro-8-hydroxy-1-(3'-iodophenyl)-3-methyl-2,3,4,5-tetrahydro- 1H-3- benzazepine (TISCH): A high affinity and selective iodinated ligand for CNS D1 dopamine receptor

    SciTech Connect

    Chumpradit, S.; Kung, M.P.; Billings, J.J.; Kung, H.F. )

    1991-03-01

    The synthesis and resolution of (+-)-7-chloro-8-hydroxy-1-(3'-iodophenyl)-3-methyl-2,3,4,5-tetrahydro-1 H-3- benzazepine, (+/-)-TISCH (8) has been achieved by resolution of intermediate 4, the O-methoxyl, 3'-bromo derivative, as the diastereomeric camphor sulfonate salt. The final products, R-(+)-8 and S-(-)-8, were prepared by treatment of R-(+)- or S-(-)-7, the 3'-tributyltin intermediates, with iodine in chloroform, followed by O-demethylation. By using HPLC with a chiral column, the optical purity (greater than 99%) of the intermediates and the final compounds was determined. Radioiodination was achieved by an iodo-destannylation reaction with sodium (125I)iodide and hydrogen peroxide. As expected, the R-(+)-(125I)-8 (the active isomer) displayed high affinity and selectivity to the CNS D-1 receptor in rat striatum tissue preparation (Kd = 0.205 nM). The rank order of potency was as follows: SCH-23390 (1a) greater than (+/-)-8 greater than (+)-butaclamol greater than spiperone, WB4101 greater than dopamine, 5-HT. After an iv injection, the R-(+)-(125I)-8 penetrated the blood-brain barrier with ease and displayed specific regional distribution corresponding to the D-1 receptor density, while the S-(-)-(125I)-8 showed no specific uptake. The data suggest that the ligand may be useful as a pharmacological tool for characterizing the D-1 dopamine receptor. When labeled with I-123, this ligand is a potential agent for in vivo imaging of CNS D-1 dopamine receptor.

  2. 5,5'-Bis(naphthalen-2-yl)-2,2'-bi(1,3,4-oxadiazole).

    PubMed

    Wang, Haitao; Jia, Xiaoshi; Qu, Songnan; Bai, Binglian; Li, Min

    2011-12-01

    The title mol-ecule, C(24)H(14)N(4)O(2), lies on an inversion centre and the asymmetric unit containg one half-mol-ecule. The naphthalene ring systems are twisted slightly with respect to the oxadiazole rings, making a dihedral angle of 1.36 (6)°. These mol-ecules are π-stacked along the crystallographic a axis, with an inter-planar distance of 3.337 (1) Å. Adjacent mol-ecules are slipped from the 'ideal' cofacial π-stack in both the long and short mol-ecular axis (the long mol-ecular axis is defined as the line through the naphthalene C atom in the 6-position and the mol-ecular center, the short mol-ecular axis is in the mol-ecular plane perpendicular to it). The slip distance along the long mol-ecular axis (S(1)) is 7.064 (1) Å, nearly a two-ring-length displacement. The side slip (S(2), along the short mol-ecular axis) is 1.159 (8) Å.

  3. Conglomerate formative precursor of chiral drug timolol: 3-(4-Morpholino-1,2,5-thiadiazol-3-yloxy)-propane-1,2-diol

    NASA Astrophysics Data System (ADS)

    Bredikhin, Alexander A.; Zakharychev, Dmitry V.; Fayzullin, Robert R.; Bredikhina, Zemfira A.; Gubaidullin, Aidar T.

    2015-05-01

    Solid state properties of 3-(4-N-morpholino-1,2,5-thiadiazol-3-yloxy)-propane-1,2-diol 3, the synthetic precursor of popular drug timolol, have been investigated. The original solubility test, the data of X-ray diffraction and DSC methods indicate that the compound is prone to spontaneous resolution. Diol 3 crystallizing from both enantiopure or racemic feed material forms "guaifenesin-like" crystal packing in which the classic H-bonded bilayers, framed in both sides by hydrophobic molecular fragments, act as the basic supramolecular motif. The main chain conformation of the molecules in the crystals of diol 3 differs from that in the guaifenesin crystals, and this fact changes the absolute configuration of spiral columns formed by intermolecular hydrogen bonds in crystals of 3 as compared with guaifenesin crystals.

  4. Active Laser and Raman Materials for 1.3-5 Micron Spectral Range

    DTIC Science & Technology

    2006-03-01

    transitions of rare- earth ions in fluorite type crystals”, in the Proceedings volume of the Advanced Solid-State Photonics 2004, author: Gregory Quarles...comparable with those for low phonon fluoride crystals like LaF3 and fluorite - type crystals like SrF2, CdF2, BaF2, and PbF2. Interestingly, the measured...impurities present in the samples. Oxygen - free CaF2: LaF3(0.25%): NdF3(0.25%) and SrF2: LaF3(1%): NdF3(0.2%) crystals with fluorite structure were

  5. Cross-Conjugated Systems Based On An (E)-Hexa-3-en-1,5-diyne-3,4-diyl Skeleton: Spectroscopic and Spectroelectrochemical Investigations.

    PubMed

    Gluyas, Josef B G; Manici, Valentina; Gückel, Simon; Vincent, Kevin B; Yufit, Dmitry S; Howard, Judith A K; Skelton, Brian W; Beeby, Andrew; Kaupp, Martin; Low, Paul J

    2015-11-20

    A series of cross-conjugated compounds based on an (E)-4,4'-(hexa-3-en-1,5-diyne-3,4-diyl)bis(N,N-bis(4-methoxyphenyl)aniline) skeleton (1-6) have been synthesized. The linear optical absorption properties can be tuned by modification of the substituents at the 1 and 5 positions of the hexa-3-en-1,5-diynyl backbone (1: Si(CH(CH3)2)3, 2: C6H4C≡CSi(CH3)3, 3: C6H4COOCH3, 4: C6H4CF3, 5: C6H4C≡N, 6: C6H4C≡CC5H4N), although attempts to introduce electron-donating (C6H4CH3, C6H4OCH3, C6H4Si(CH3)3) substituents at these positions were hampered by the ensuing decreased stability of the compounds. Spectroelectrochemical investigations of selected examples, supported by DFT-based computational studies, have shown that one- and two-electron oxidation of the 1,2-bis(triarylamine)ethene fragment also results in electronic changes to the perpendicular π-system in the hexa-3-en-1,5-diynyl branch of the molecule. These properties suggest that (E)-hexa-3-en-1,5-diynyl-based compounds could have applications in molecular sensing and molecular electronics.

  6. Structure of Liver Receptor Homolog-1 (NR5A2) with PIP3 hormone bound in the ligand binding pocket.

    PubMed

    Sablin, Elena P; Blind, Raymond D; Uthayaruban, Rubatharshini; Chiu, Hsiu-Ju; Deacon, Ashley M; Das, Debanu; Ingraham, Holly A; Fletterick, Robert J

    2015-12-01

    The nuclear receptor LRH-1 (Liver Receptor Homolog-1, NR5A2) is a transcription factor that regulates gene expression programs critical for many aspects of metabolism and reproduction. Although LRH-1 is able to bind phospholipids, it is still considered an orphan nuclear receptor (NR) with an unknown regulatory hormone. Our prior cellular and structural studies demonstrated that the signaling phosphatidylinositols PI(4,5)P2 (PIP2) and PI(3,4,5)P3 (PIP3) bind and regulate SF-1 (Steroidogenic Factor-1, NR5A1), a close homolog of LRH-1. Here, we describe the crystal structure of human LRH-1 ligand binding domain (LBD) bound by PIP3 - the first phospholipid with a head group endogenous to mammals. We show that the phospholipid hormone binds LRH-1 with high affinity, stabilizing the receptor LBD. While the hydrophobic PIP3 tails (C16/C16) are buried inside the LRH-1 ligand binding pocket, the negatively charged PIP3 head group is presented on the receptor surface, similar to the phosphatidylinositol binding mode observed in the PIP3-SF-1 structure. Thus, data presented in this work reinforce our earlier findings demonstrating that signaling phosphatidylinositols regulate the NR5A receptors LRH-1 and SF-1.

  7. Surface collective modes in the topological insulators Bi2Se3 and Bi0.5Sb1.5Te3-xSex

    DOE PAGES

    Kogar, A.; Gu, G.; Vig, S.; ...

    2015-12-15

    In this study, we used low-energy, momentum-resolved inelastic electron scattering to study surface collective modes of the three-dimensional topological insulators Bi2Se3 and Bi0.5Sb1.5Te3-xSex. Our goal was to identify the “spin plasmon” predicted by Raghu and co-workers [Phys. Rev. Lett. 104, 116401 (2010)]. Instead, we found that the primary collective mode is a surface plasmon arising from the bulk, free carriers in these materials. This excitation dominates the spectral weight in the bosonic function of the surface χ''(q,ω) at THz energy scales, and is the most likely origin of a quasiparticle dispersion kink observed in previous photoemission experiments. Our study suggestsmore » that the spin plasmon may mix with this other surface mode, calling for a more nuanced understanding of optical experiments in which the spin plasmon is reported to play a role.« less

  8. Crystal structure of N-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thia-zinan-5-yl]acetamide 0.375-hydrate.

    PubMed

    Yennawar, Hemant P; Singh, Harnoor; Silverberg, Lee J

    2015-01-01

    The asymmetric unit of the title compound, C18H18N2O2S.0.375H2O, has two independent organic mol-ecules (A and B) and 3/4 of a water mol-ecule distributed over three sites. In mol-ecule A, the 1,3-thia-zine ring is in a boat conformation, with the C atoms at the 2- and 5-positions out of the plane. The angle between the two phenyl rings is 51.70 (12)°. In mol-ecule B, the thia-zine ring is in a half-chair conformation, with the S atom forming the back of the half-chair. The angle between the two phenyl rings is 84.44 (14)°. The A mol-ecule features an intra-molecular N-H⋯O hydrogen bond, which closes an S(5) ring motif. In the crystal, the corresponding N-H grouping of the B mol-ecule participates in an inter-molecular hydrogen bond to the A mol-ecule. The A mol-ecule participates in a C-H⋯O inter-action back to the B mol-ecule, whilst the B mol-ecule features an intra-molecular C-H⋯O link, which generates an S(10) loop.

  9. Efficacy of a recombinant turkey herpesvirus H5 vaccine against challenge with H5N1 clades 1.1.2 and 2.3.2.1 highly pathogenic avian influenza viruses in domestic ducks (Anas platyrhynchos domesticus)

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The Goose/Guangdong (Gs/GD)-lineage H5N1 highly pathogenic avian influenza (HPAI) viruses continue to circulate and cause great economic losses in poultry in Asia, the Middle East, and Africa. Recently, the Gs/GD-lineage H5N8 HPAI virus belonging to clade 2.3.4.4 and its reassortants have caused out...

  10. Optical Properties and Junction Characteristics of 6-(5-Bromothiohen-2-yl)-2,3-Dihydro-1-Methyl-3-Oxo-2-Phenyl-1 H-Pyrazolo[4,3-b]Pyridine-5-Carbonitrile Films

    NASA Astrophysics Data System (ADS)

    Zedan, I. T.; El-Taweel, F. M. A.; Abu El-Enein, R. A. N.; Nawar, H. H.; El-Menyawy, E. M.

    2016-11-01

    In this study, 6-(5-bromothiohen-2-yl)-2,3-dihydro-1-methyl-3-oxo-2-phenyl-1 H-pyrazolo[4,3-b]pyridine-5-carbonitrile (BDPC) powder was synthesized. BDPC powder showed a polycrystalline structure, whereas the thermally evaporated films had an amorphous structure. The optical parameters such as absorption coefficient and refractive index were calculated in the spectral range 200-500 nm. Spectral distribution analysis of the absorption coefficient revealed that the films had an indirect band transitions with energy gaps of 2.57 eV and 3.5 eV. According to the single oscillator model, the oscillation energy, dispersion energy, and dielectric constant were estimated. The room-temperature current-voltage characteristics of the fabricated Au/BDPC/p-Si/Al heterojunction showed diode-like behavior. The ideality factor, the barrier height and series resistance were determined based on thermionic emission theory and Norde's function. At reverse bias, the current was interpreted in terms of the Schottky and pool-Frenkle effects in low and high voltages, respectively. The built-in voltage, carrier concentration and barrier height were obtained using capacitance-voltage characteristics.

  11. Improvement of Fish Sauce Quality by Strain CMC5-3-1: A Novel Species of Staphylococcus sp.

    PubMed

    Udomsil, Natteewan; Rodtong, Sureelak; Tanasupawat, Somboon; Yongsawatdigul, Jirawat

    2015-09-01

    Staphylococcus sp. CMC5-3-1 and CMS5-7-5 isolated from fermented fish sauce at 3 to 7 mo, respectively, showed different characteristics on protein hydrolysis and volatile formation. These Gram-positive cocci were able to grow in up to 15% NaCl with the optimum at 0.5% to 5% NaCl in tryptic soy broth. Based on ribosomal 16S rRNA gene sequences, Staphylococcus sp. CMC5-3-1 and CMS5-7-5 showed 99.0% similarity to that of Staphylococcus piscifermentans JCM 6057(T) , but DNA-DNA relatedness was <30%, indicating that they were likely to be new species. DNA relatedness between these 2 strains was only 65%, suggesting that they also belonged to different species. The α-amino group content of 6-month-old fish sauce inoculated with Staphylococcus sp. CMC5-3-1 was 740.5 mM, which was higher than that inoculated by the strain CMS5-7-5 (662.14 mM, P < 0.05). Histamine was not produced during fermentations with both strains. Fish sauce inoculated with Staphylococcus sp. CMC5-3-1 showed the highest content of total glutamic acid (P < 0.05). The major volatile compound detected in fish sauce inoculated with Staphylococcus sp. CMC5-3-1 was 2-methypropanal, contributing to the desirable dark chocolate note. Staphylococcus sp. CMC5-3-1 could be applied as a starter culture to improve the umami and aroma of fish sauce.

  12. Cardiac Nav 1.5 is modulated by ubiquitin protein ligase E3 component n-recognin UBR3 and 6.

    PubMed

    Zhao, Chunxia; Wang, Lijie; Ma, Xiue; Zhu, Weidong; Yao, Lei; Cui, Yingyu; Liu, Yi; Li, Jun; Liang, Xingqun; Sun, Yunfu; Li, Li; Chen, Yi-Han

    2015-09-01

    The voltage-gated Na(+) channel Nav 1.5 is essential for action potential (AP) formation and electrophysiological homoeostasis in the heart. The ubiquitin-proteasome system (UPS) is a major degradative system for intracellular proteins including ion channels. The ubiquitin protein ligase E3 component N-recognin (UBR) family is a part of the UPS; however, their roles in regulating cardiac Nav 1.5 channels remain elusive. Here, we found that all of the UBR members were expressed in cardiomyocytes. Individual knockdown of UBR3 or UBR6, but not of other UBR members, significantly increased Nav 1.5 protein levels in neonatal rat ventricular myocytes, and this effect was verified in HEK293T cells expressing Nav 1.5 channels. The UBR3/6-dependent regulation of Nav 1.5 channels was not transcriptionally mediated, and pharmacological inhibition of protein biosynthesis failed to counteract the increase in Nav 1.5 protein caused by UBR3/6 reduction, suggesting a degradative modulation of UBR3/6 on Nav 1.5. Furthermore, the effects of UBR3/6 knockdown on Nav 1.5 proteins were abolished under the inhibition of proteasome activity, and UBR3/6 knockdown reduced Nav 1.5 ubiquitylation. The double UBR3-UBR6 knockdown resulted in comparable increases in Nav 1.5 proteins to that observed for single knockdown of either UBR3 or UBR6. Electrophysiological recordings showed that UBR3/6 reduction-mediated increase in Nav 1.5 protein enhanced the opening of Nav 1.5 channels and thereby the amplitude of the AP. Thus, our findings indicate that UBR3/6 regulate cardiomyocyte Nav 1.5 channel protein levels via the ubiquitin-proteasome pathway. It is likely that UBR3/6 have the potential to be a therapeutic target for cardiac arrhythmias.

  13. Hap2-3-5-Gln3 determine transcriptional activation of GDH1 and ASN1 under repressive nitrogen conditions in the yeast Saccharomyces cerevisiae.

    PubMed

    Hernández, Hugo; Aranda, Cristina; López, Geovani; Riego, Lina; González, Alicia

    2011-03-01

    The transcriptional activation response relies on a repertoire of transcriptional activators, which decipher regulatory information through their specific binding to cognate sequences, and their capacity to selectively recruit the components that constitute a given transcriptional complex. We have addressed the possibility of achieving novel transcriptional responses by the construction of a new transcriptional regulator--the Hap2-3-5-Gln3 hybrid modulator--harbouring the HAP complex polypeptides that constitute the DNA-binding domain (Hap2-3-5) and the Gln3 activation domain, which usually act in an uncombined fashion. The results presented in this paper show that transcriptional activation of GDH1 and ASN1 under repressive nitrogen conditions is achieved through the action of the novel Hap2-3-5-Gln3 transcriptional regulator. We propose that the combination of the Hap DNA-binding and Gln3 activation domains results in a hybrid modulator that elicits a novel transcriptional response not evoked when these modulators act independently.

  14. Enolate-mediated 1,3-dipolar cycloaddition reaction of β-functionalized ketones with nitrile oxides: direct access to 3,4,5-trisubstituted isoxazoles.

    PubMed

    Zhou, Xiao; Xu, Xianhong; Shi, Zhenyan; Liu, Kun; Gao, Hua; Li, Wenjun

    2016-06-21

    TMG-catalyzed [3 + 2] organocatalytic 1,3-dipolar cycloaddition reactions of β-functionalized ketones with nitrile oxides have been developed. This strategy could generate 3,4,5-trisubstituted isoxazoles in high yields and regioselectivities.

  15. Infrared, Raman and NMR spectra, conformational stability, normal coordinate analysis and B3LYP calculations of 5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbothioamide

    NASA Astrophysics Data System (ADS)

    Mohamed, Tarek A.; Hassan, Ali M.; Soliman, Usama A.; Zoghaib, Wajdi M.; Husband, John; Abdelall, Mahmoud M.

    2011-01-01

    The Raman and infrared spectra of solid 5-amino-4-cyano-3-(methylthio)-1H-pyrazole-1-carbothioamide (AMPC, C 6H 7N 5S 2) were measured in the spectral range of 3700-100 cm -1 and 4000-200 cm -1 with a resolution of 4 and 0.5 cm -1, respectively. Aided by normal coordinate analysis and potential energy distributions, a confident vibrational assignment of all fundamentals is proposed herein. As a result of internal rotation around C sbnd N and/or C sbnd S bonds, 32 rotational isomers are suggested for AMPC (C s symmetry). RHF and DFT/B3LYP quantum mechanical calculations including polarization and diffusion functions up to 6-311++G(d,p) basis sets, predict that after complete relaxation of the 32 possible isomers, four structures lie within 1500 cm -1 of the lowest energy conformer. However, vibrational analysis reveals the lowest energy conformer to be the only structure giving all real frequencies. Thus, the only stable conformer of AMPC is shown to have a fully planar skeleton with the NH 2 groups trans to one another. The recorded IR and Raman spectral measurements favor the calculated structural parameters which are further supported by spectral simulation. Additional support is given by 1H and 13C NMR spectra recorded with the sample dissolved in DMSO-d 6 and by predicted chemical shifts at the B3LYP/6-311+G(2d,p) level obtained using the Gauge-Invariant Atomic Orbitals (GIAO) method with and without inclusion of solvent using the Polarizable Continuum Model (PCM). Finally, CH 3, CH 3S, and NH 2 torsional barriers to internal rotation have been investigated using the optimized structural parameters from the B3LYP method with the 6-31G(d) basis set. The results are discussed herein and compared with similar molecules whenever appropriate.

  16. Generation and intermolecular trapping of 1,2-diaza-4-silacyclopentane-3,5-diyls in the denitrogenation of 2,3,5,6-tetraaza-7-silabicyclo[2.2.1]hept-2-ene: an experimental and computational study.

    PubMed

    Nakamura, Takeshi; Takegami, Akinobu; Abe, Manabu

    2010-03-19

    In our previous computational study, we found that silicon and nitrogen atoms have a notable effect on the reactivity of 1,2-diaza-4-silacyclopentane-3,5-diyls. Thus, the singlet state of the diradical was calculated to be much more stable than the corresponding ring-closing product, i.e., 2,3-diaza-5-silabicyclo[2.1.0]pentane, and the triplet state of the diradical. In the present study, derivatives of the diradical were generated experimentally in the denitrogenation of precursor azoalkanes, i.e., 2,3,5,6-tetraaza-7-silabicyclo[2.2.1]hept-2-enes, which can be prepared by cycloaddition of a diazasilole with 4-phenyl-1,2,4-triazole-3,5-dione (PTAD) or 4-methyl-1,2,4-triazole-3,5-dione (MTAD). The diradicals were trapped intermolecularly to afford polycyclic compounds. The computational studies (UB3LYP/6-31G*) of the denitrogenation of a model azoalkane suggested that stepwise denitrogenation with an activation energy of ca. 22 kcal/mol is the thermodynamically favored pathway for generation of the singlet diradical 1,2-diaza-4-silacyclopentane-3,5-diyl derivative via a 1,4-diazenyldiradical intermediate. The low activation energy of the denitrogenation reaction was consistent with the experimental observation that the azoalkane was labile under the preparation conditions used in this study.

  17. 5-Aminolevulinic Acid-Mediated Sonodynamic Therapy Inhibits RIPK1/RIPK3-Dependent Necroptosis in THP-1-Derived Foam Cells

    PubMed Central

    Tian, Fang; Yao, Jianting; Yan, Meng; Sun, Xin; Wang, Wei; Gao, Weiwei; Tian, Zhen; Guo, Shuyuan; Dong, Zengxiang; Li, Bicheng; Gao, Tielei; Shan, Peng; Liu, Bing; Wang, Haiyang; Cheng, Jiali; Gao, Qianping; Zhang, Zhiguo; Cao, Wenwu; Tian, Ye

    2016-01-01

    Necroptosis, or programmed necrosis, contributes to the formation of necrotic cores in atherosclerotic plaque in animal models. However, whether inhibition of necroptosis ameliorates atherosclerosis is largely unknown. In this study, we demonstrated that necroptosis occurred in clinical atherosclerotic samples, suggesting that it may also play an important role in human atherosclerosis. We established an in vitro necroptotic model in which necroptosis was induced in THP-1-derived foam cells by serum deprivation. With this model, we demonstrated that 5-aminolevulinic acid-mediated sonodynamic therapy (ALA-SDT) inhibited necroptosis while promoting apoptosis. ALA-SDT activated the caspase-3 and caspase-8 pathways in foam cells, which is responsible for the switch from necroptosis to apoptosis. The inhibition of either caspase-8 or caspase-3 abolished the anti-necroptotic effect of ALA-SDT. In addition, we found that caspase-3 activation peaked 4 hours after ALA-SDT treatment, 2 hours earlier than maximal caspase-8activation. Taken together, our data indicate that ALA-SDT mediates the switch from necroptosis to apoptosis by activating the caspase-3 and caspase-8 pathways and may improve the prognosis of atherosclerosis. PMID:26911899

  18. Tuning the formations of metal-1,3,5-benzenetricarboxylate frameworks via the assistance of amino acids

    SciTech Connect

    Lei, Xiao-Ping; Lian, Ting-Ting; Chen, Shu-Mei; Zhang, Jian

    2015-03-15

    Seven new metal-1,3,5-benzenetricarboxylate coordination polymers have been synthesized by modification of auxiliary components during the assembly reactions. Their structures have been determined by single-crystal X-ray diffraction analyses and further characterized by XRD and TGA. Interestingly, they show fascinating topological structures. Compounds 1 and 2 possess the undulating layer structure with 3-connected hcb network and (3,6)-connected kgd network. Compound 3 possesses three-dimensional (3D) pillared-layer structure with 3-connected 2-fold interpenetrating srs net. Compound 4 also has the 3D 2-fold interpenetrating pillared-layer structure; however, it has (3,5)-connected hms topology because the Cd(II) center is 5-connected. Compound 5 possess 3D structure through hydrogen bonding interactions between ladder-like layers. Compounds 6 and 7 have the similar 3D frameworks with 4-connected umc net and (3,7)-connected (3.4.5)(3{sup 2}.4{sup 6}.5{sup 5}.6{sup 8}) topology, respectively. The photoluminescent properties of compounds 2–7 were also investigated. - Graphical abstract: Presented here are seven new metal-1,3,5-benzenetricarboxylate coordination polymers with diverse structures from 2D layers to 3D open frameworks. The synthesis and structural diversity of these compounds are determined by the additional amino acids as unusual buffering agents. - Highlights: • Structural diversity of metal-1,3,5-benzenetricarboxylate frameworks. • Tuning structural topologies of MOFs via the assistance of amino acids. • Amino acids as unusual buffering agents for the synthesis of MOFs.

  19. Crystal structure of 1,3-bis­(3-tert-butyl-2-hy­droxy-5-methyl­benz­yl)-1,3-diazinan-5-ol monohydrate

    PubMed Central

    Rivera, Augusto; Miranda-Carvajal, Ingrid; Ríos-Motta, Jaime; Bolte, Michael

    2016-01-01

    In the title hydrate, C28H42N2O3·H2O, the central 1,3-diazinan-5-ol ring adopts a chair conformation with the two benzyl substituents equatorial and the lone pairs of the N atoms axial. The dihedral angle between the aromatic rings is 19.68 (38)°. There are two intra­molecular O—H⋯N hydrogen bonds, each generating an S(6) ring motif. In the crystal, classical O—H⋯O hydrogen bonds connect the 1,3-diazinane and water mol­ecules into columns extending along the b axis. The crystal structure was refined as a two-component twin with a fractional contribution to the minor domain of 0.0922 (18). PMID:27920933

  20. Effect of Al2O3 on the sintering of garnet-type Li6.5La3Zr1.5Ta0.5O12

    SciTech Connect

    Wang, Yuxing; Yan, Pengfei; Xiao, Jie; Lu, Xiaochuan; Zhang, Ji-Guang; Sprenkle, Vincent L.

    2016-10-01

    It is widely recognized that Al plays a dual role in the fabrication of garnet-type solid electrolytes, i.e., as a dopant that stabilizes the cubic structure and a sintering aid that facilitates the densification. However, the sintering effect of Al2O3 has not been well understood so far because Al is typically “unintentionally” introduced into the sample from the crucible during the fabrication process. In this study, we have investigated the sintering effect of Al on the phase composition, microstructure, and ionic conductivity of Li6.5La3Zr1.5Ta0.5O12 by using an Al-free crucible and intentionally adding various amounts of γ-Al2O3. It was found that the densification of Li6.5La3Zr1.5Ta0.5O12 occurred via liquid-phase sintering, with evidence of morphology change among different compositions. Among all of the compositions, samples with 0.05 mol of Al per unit formula of garnet oxide (i.e., 0.3 wt% Al2O3) exhibited the optimal microstructure and the highest total ionic conductivity of 5 10-4 S cm-1 at room temperature.

  1. Synthesis and luminescence properties of a blue-emitting Sr3.5Y6.5O2(PO4)1.5SiO4(4.5) :Eu2+ phosphor.

    PubMed

    Xia, Zhiguo; Zhuang, Jiaqing

    2012-01-01

    A novel blue-emitting Sr3.5Y6.5O2(PO4)1.5SiO4(4.5) :Eu2+ phosphor was synthesized via a solid-state reaction. Powder X-ray diffraction (XRD) analysis demonstrated that the Sr3.5Y6.5O2(PO4)1.5(SiO4)4.5 host had a hexagonal crystal structure in the space group P6(3) /m and unit cell parameters a = 9.418 Å, c = 6.900 Å. The as-prepared phosphor showed a blue emission and all the main emission peaks were located at around 466 nm for different excitation wavelengths of 297, 333 and 391 nm. The temperature dependence of the photoluminescence property was investigated in the range 20-250 °C, and the emission intensity decreased to 71% of the initial value at room temperature on increasing the temperature to 150 °C. According to the classical theory of fluorescent thermal quenching, the activation energy (ΔE) for the thermal quenching luminescence of the as-prepared Sr3.45Y6.5O2(PO4)1.5(SiO4)4.5 :0.05Eu2+ phosphor was determined to be 0.20 eV.

  2. In vivo and in vitro estrogenic profile of 17β-amino-1,3,5(10)estratrien-3-ol.

    PubMed

    Lemini, Cristina; Jaimez, Ruth; Pozas, Rocio; Franco, Yanira; Avila, María Estela; Figueroa, Alejandra; Medina, Martha; Lemus, Ana Elena; García-Becerra, Rocío; Ordaz-Rosado, David; Larrea, Fernando

    2015-03-01

    17β-amino-1,3,5(10)estratrien-3-ol (17βAE2), is the 17β-aminoestrogens prototype possessing anticoagulant activity, contrasting with the procoagulant effects of 17β-estradiol (17βE2). Its estrogenicity profile has not been reported, and it was evaluated by uterotrophic assay, estrogen receptor binding affinity and its ability to induce gene transcription of the human estrogen receptor (hER)α mediated in a Saccharomyces cerevisiae yeast expression system. Additionally, 17βAE2 and 17αAE2 were compared with 17βE2 in HeLa cells co-transfected with expression vectors for hERα or hERβ subtypes and for an estrogen-responsive reporter gene. Immature female CD1 mice and Wistar rats (21 days old) were treated for three days with 17βAE2 (10-5000 μg/kg), 17βE2 (0.001-1000 μg/kg) or vehicle (propylenglycol 10 ml/kg) and uterine weights were estimated. 17βAE2 increased uterine weight in a dose-dependent manner. The effective dose (ED)50 uterine weight values: 17βAE2=552 and 764 μg/kg (17βE2=4.8 and 16 μg/kg) and their relative uterotrophic potency were 0.86 and 2.1 (17βE2=100) in mice and rats, respectively. 17βAE2 competed with [(3)H]E2 for the estrogen receptor. The 17βAE2 relative binding affinities (RBAs) were: 0.074; Ki=2.2×10(-6)M (17βE2=100; Ki=1.6×10(-9)M); 0.029 and Ki=3.8×10(-6)M (17βE2=100; Ki=1.1×10(-9)M) for mice and rats uteri respectively. 17βAE2 activated hERα-mediated β-galactosidase transcription activity in the yeast system co-transfected with hERα gene. 17βAE2 effective concentration (EC)50=1.82 μM (17βE2=2.14 nM) with a relative potency of 0.12 (17βE2=100). These transactivation effects were abolished by the antagonist fulvestrant (ICI 182,780), similarly to 17βE2. 17βAE2 and 17αAE2 bind with low relative affinity to hERα and hERβ. Both induced hER-mediated reporter gene transactivation in a dose-response manner. The overall results provide evidence that 17βAE2 has a weak agonist estrogenic action greatly mediated

  3. RELAP5-3D Developmental Assessment: Comparison of Versions 4.2.1i and 4.1.3i

    SciTech Connect

    Bayless, Paul D.

    2014-06-01

    Figures have been generated comparing the parameters used in the developmental assessment of the RELAP5-3D code using versions 4.2.1i and 4.1.3i. The figures, which are the same as those used in Volume III of the RELAP5-3D code manual, compare calculations using the semi-implicit solution scheme with available experiment data. These figures provide a quick, visual indication of how the code predictions changed between these two code versions and can be used to identify cases in which the assessment judgment may need to be changed in Volume III of the code manual. Changes to the assessment judgments made after reviewing all of the assessment cases are also provided.

  4. 29 CFR 5.14 - Variations, tolerances, and exemptions from parts 1 and 3 of this subtitle and this part.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 29 Labor 1 2010-07-01 2010-07-01 true Variations, tolerances, and exemptions from parts 1 and 3 of... STANDARDS ACT) Davis-Bacon and Related Acts Provisions and Procedures § 5.14 Variations, tolerances, and exemptions from parts 1 and 3 of this subtitle and this part. The Secretary of Labor may make...

  5. Dibromidobis(3,5-dimethyl-1H-pyrazole-κN 2)cobalt(II)

    PubMed Central

    Tomyn, Stefania; Pavlenko, Vadim A.; Gumienna-Kontecka, Elżbieta; Penkova, Larysa; Kotova, Natalia V.

    2011-01-01

    In the mononuclear title complex, [CoBr2(C5H8N2)2], the CoII atom is coordinated by two N atoms from two monodentate 3,5-dimethyl­pyrazole ligands and two Br atoms in a highly distorted tetra­hedral geometry. In the crystal, the complex mol­ecules are linked by inter­molecular N—H⋯Br hydrogen bonds into chains along [101]. An intra­molecular N—H⋯Br hydrogen bond is also present. PMID:22219744

  6. An Ins(1,4,5)P3 receptor in Paramecium is associated with the osmoregulatory system.

    PubMed

    Ladenburger, Eva-Maria; Korn, Iris; Kasielke, Nicole; Wassmer, Thomas; Plattner, Helmut

    2006-09-01

    In the ciliate Paramecium, a variety of well characterized processes are regulated by Ca2+, e.g. exocytosis, endocytosis and ciliary beat. Therefore, among protozoa, Paramecium is considered a model organism for Ca2+ signaling, although the molecular identity of the channels responsible for the Ca2+ signals remains largely unknown. We have cloned - for the first time in a protozoan - the full sequence of the gene encoding a putative inositol (1,4,5)-trisphosphate (Ins(1,4,5)P3) receptor from Paramecium tetraurelia cells showing molecular characteristics of higher eukaryotic cells. The homologously expressed Ins(1,4,5)P3-binding domain binds [3H]Ins(1,4,5)P3, whereas antibodies unexpectedly localize this protein to the osmoregulatory system. The level of Ins(1,4,5)P3-receptor expression was reduced, as shown on a transcriptional level and by immuno-staining, by decreasing the concentration of extracellular Ca2+ (Paramecium cells rapidly adjust their Ca2+ level to that in the outside medium). Fluorochromes reveal spontaneous fluctuations in cytosolic Ca2+ levels along the osmoregulatory system and these signals change upon activation of caged Ins(1,4,5)P3. Considering the ongoing expulsion of substantial amounts of Ca2+ by the osmoregulatory system, we propose here that Ins(1,4,5)P3 receptors serve a new function, i.e. a latent, graded reflux of Ca2+ to fine-tune [Ca2+] homeostasis.

  7. Transformation of Rat-1 fibroblasts with the v-src oncogene induces inositol 1,4,5-trisphosphate 3-kinase expression.

    PubMed Central

    Woodring, P J; Garrison, J C

    1996-01-01

    Transformation of Rat-1 fibroblasts with the v-src oncogene leads to a 6- to 8-fold enhancement of the activity of the Ins(1,4,5)P3 3-kinase in cytosolic extracts [Johnson, Wasilenko, Mattingly, Weber and Garrison (1989) Science 246, 121-124]. This study confirms these results using another v-src-transformed Rat-1 cell line (B31 cells) and investigates the molecular mechanism by which pp60v-src activates Ins(1,4,5)P3 3-kinase. The mRNA and protein levels for two rat isoforms of Ins(1,4,5)P3 3-kinase were determined in the v-src-transformed cell line. Both the mRNA and protein levels for isoform A were elevated in v-src-transformed Rat-1 cells while those for isoform B were not significantly affected. Moreover, stable expression of either form of Ins(1,4,5)P3 3-kinase in the B31 v-src-transformed Rat-1 cell line did not result in tyrosine phosphorylation of Ins(1,4,5)P3 3-kinase A or B. These results suggest that at least one mechanism by which the v-src oncogene increases the activity of the Ins(1,4,5)P3 3-kinase in the Rat-1 transformed fibroblast is by increasing the level of expression of Ins(1,4,5)P3 3-kinase A. PMID:8870651

  8. 1,5-Dichloro-3(2,7),7(2,7)-dinaphthal-ena-2,4,6,8-tetra-oxa-1(2,6),5(2,6)-di(1,3,5-triazina)octa-phane.

    PubMed

    Sang, Qiu-Guang; Yang, Jing-Kui

    2011-09-01

    In the macrocyclic title compound, C(26)H(12)Cl(2)N(6)O(4), an O-atom-bridged calix[2]naphthalene-[2]triazine synthesized using a one-pot approach from naphthalene-2,7-diol and cyanuric chloride, the two isolated naphthalene planes and the two triazine-2,6-di-oxy planes adopt a 1,3-alternate configuration, with a dihedral angle of 84.10 (8)° between the naphthalene rings and a dihedral angle of 39.02 (14)° between the triazine rings. In the crystal, weak inter-molecular π-π stacking inter-actions are found between face-to-face naphthalene rings [centroid-centroid distance = 3.662 (7) Å].

  9. Unc5B Interacts with FLRT3 and Rnd1 to Modulate Cell Adhesion in Xenopus Embryos

    PubMed Central

    Karaulanov, Emil; Böttcher, Ralph T.; Stannek, Peter; Wu, Wei; Rau, Marlene; Ogata, Souichi; Cho, Ken W. Y.; Niehrs, Christof

    2009-01-01

    The FLRT family of transmembrane proteins has been implicated in the regulation of FGF signalling, neurite outgrowth, homotypic cell sorting and cadherin-mediated adhesion. In an expression screen we identified the Netrin receptors Unc5B and Unc5D as high-affinity FLRT3 interactors. Upon overexpression, Unc5B phenocopies FLRT3 and both proteins synergize in inducing cell deadhesion in Xenopus embryos. Morpholino knock-downs of Unc5B and FLRT3 synergistically affect Xenopus development and induce morphogenetic defects. The small GTPase Rnd1, which transmits FLRT3 deadhesion activity, physically and functionally interacts with Unc5B, and mediates its effect on cell adhesion. The results suggest that FLRT3, Unc5B and Rnd1 proteins interact to modulate cell adhesion in early Xenopus development. PMID:19492039

  10. 1,4-Dimethyl-3-phenyl-3H-pyrazolo[3,4-c]isoquinolin-5(4H)-one.

    PubMed

    Meneghetti, Fiorella; Bombieri, Gabriella; Maggio, Benedetta; Daidone, Giuseppe

    2008-04-16

    The title compound, C(18)H(15)N(3)O, is the product of the thermal decomposition of the diazo-nium salt derived from 2-amino-N-methyl-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide. It is characterized by a trans orientation of the methyl groups with respect to the tricyclic ring system. The mol-ecule has a nearly planar phenyl-pyrazolo[3,4-c]isoquinolin-5-one system, the largest deviation from the mean plane being 0.066 (2) Å for the O atom. The dihedral angle between the phenyl substituent and the heterotricycle is 67 (1)°. The packing is stabilized by C-H⋯N hydrogen-bond inter-actions, with the formation of mol-ecular chains along the c axis.

  11. Structure-activity relationships of new 1-substitutedmethyl-4-[5-(N-methyl-N-propylamino)pentyloxy]piperidines and selected 1-[(N-substituted-N-methyl)-3-propyloxy]-5-(N-methy-l-N-propyl)-pentanediamines as H3 -antagonists.

    PubMed

    Masłowska-Lipowicz, Iwona; Walczyński, Krzysztof

    2014-01-01

    Novel, potent non-imidazole histamine H3 receptor antagonists have been prepared and in vitro tested as H3 -receptor antagonists (the electrically evoked contraction of the guinea-pig jejunum). The present compounds contain a 4-hydroxypiperidine core, which behaves as a conformationally restricted version of the 3-amino-1-propanol moiety common to the many previously described non-imidazole H3 ligands. Detailed structure-activity studies revealed that 1-(2-benzofuranylmethyl)- 5c (pA2 = 8.47 ± 0.05) and 1-(3-benzofuranylmethyl)-4-[5-(N-methyl-N-propyl)pentyloxy]piperidine 5d (pA2 = 8.15 ± 0.07) exhibit high potency for the H3 histamine receptor. In addition, the potency of selected 1-[(N-substituted-N-methyl)-3-propyloxy]-5-(N-methyl-N-propyl)pentanediamines as antagonist of the H3 histamine receptor was also evaluated. Replacement of the 4-hydroxypiperidine of the leads 7 and 5c by a highly flexible 3-(methylamino)propyloxy chain yields compounds 6a (pA2 = 8.02) and 6b (pA2 = 6.23) with higher and lower potency than their piperidine analogues (7, pA2 = 7.79; 5c, pA2 = 8.47), respectively. The histaminergic H1 antagonism of selected compounds 5c, 5d and 6a has been established on the isolated guinea-pig ileum by conventional methods; the pA2 values have compared with the potency of pyrilamine. None of them showed any H1 -antagonistic activity (pA2 < 4; for pyrilamine pA2 = 8.5).

  12. miR-497-5p inhibits cell proliferation and invasion by targeting KCa3.1 in angiosarcoma

    PubMed Central

    Zhao, Xia; Chen, Dong; Wang, Xiaoyan; Yang, Qin; Wan, Jie; Zhu, Yuanli; Wang, Yu; Zhang, Shiying; Wang, Ying; Tang, Qiang; Masuzawa, Mikio; Wang, Guoping; Duan, Yaqi

    2016-01-01

    Angiosarcoma is a rare malignant mesenchymal tumor with poor prognosis. We aimed to identify malignancy-associated miRNAs and their target genes, and explore biological functions of miRNA and its target in angiosarcoma. By miRNA microarrays and reverse transcription polymerase chain reaction, we identified 1 up-regulated miRNA (miR-222-3p) and 3 down-regulated miRNAs (miR-497-5p, miR-378-3p and miR-483-5p) in human angiosarcomas compared with human capillary hemangiomas. The intermediate-conductance calcium activated potassium channel KCa3.1 was one of the putative target genes of miR-497-5p, and marked up-regulation of KCa3.1 was detected in angiosarcoma biopsy specimens by immunohistochemistry. The inverse correlation of miR-497-5p and KCa3.1 also was observed in the ISO-HAS angiosarcoma cell line at the mRNA and protein levels. The direct targeting of KCa3.1 by miR-497-5p was evidenced by reduced luciferase activity due to complementary binding of miR-497-5p to KCa3.1 mRNA 3′ untranslated region. For the functional role of miR-497-5p/KCa3.1 pair, we showed that application of TRAM-34, a specific KCa3.1 channel blocker, or transfection of ISO-HAS cells with KCa3.1 siRNA or miR-497-5p mimics inhibited cell proliferation, cell cycle progression, and invasion by down-regulating cell-cycle related proteins including cyclin D1, surviving and P53 and down-regulating matrix metallopeptidase 9. In an in vivo angiosarcoma xenograft model, TRAM-34 or miR-497-5p mimics both inhibited tumor growth. In conclusion, the tumor suppressor miR-497-5p down-regulates KCa3.1 expression and contributes to the inhibition of angiosarcoma malignancy development. The miR-497-5p or KCa3.1 might be potential new targets for angiosarcoma treatment. PMID:27531900

  13. Determination of the Chronic Mammalian Toxicological Effects of RDX: (Twenty-Four Month Chronic Toxicity/Carcinogenicity Study of Hexahydro-1,3,5- Trinitro-1,3,5-Triazine (RDX) in the Fischer 344 Rat). Volume 1.

    DTIC Science & Technology

    1983-11-01

    Lymph nodes (mandibular and mesenteric) Mammary gland Muscle Nasal turbinates *Ovaries Pancreas Pituitary gland Prostate Rectum Salivary gland Sciatic...Jejunum Kidneys LLiver Lungs and mainstem bronchi 22 Mammary gland Mesenteric lymph node Pancreas Pituitary gland Prostate Rectum Seminal vesicles Skin...Histopathologic Lesions Dose (mg/kg/day) 0.0 0.3 1.5 8.0 40.0 ’ Time Lesion SS :SDMS SS ’, SDMS SS ,SDMS SS , SDMS SS SDMS Kidney, medullary papilla necrosis

  14. Multivalent benzene polyphosphate derivatives are non-Ca(2+)-mobilizing Ins(1,4,5)P3 receptor antagonists.

    PubMed

    Mills, Stephen J; Luyten, Tomas; Erneux, Christophe; Parys, Jan B; Potter, Barry V L

    2012-12-01

    Inositol 1,4,5-trisphosphate [Ins(1,4,5)P31] mobilizes intracellular Ca(2+) through the Ins(1,4,5)P3 receptor [InsP3R]. Although some progress has been made in the design of synthetic InsP3R partial agonists and antagonists, there are still few examples of useful small molecule competitive antagonists. A "multivalent" approach is explored and new dimeric polyphosphorylated aromatic derivatives were designed, synthesized and biologically evaluated. The established weak InsP3R ligand benzene 1,2,4-trisphosphate [Bz(1,2,4)P32] is dimerized through its 5-position in two different ways, first directly as the biphenyl derivative biphenyl 2,2',4,4',5,5'-hexakisphosphate, [BiPh(2,2',4,4',5,5')P68] and with its regioisomeric biphenyl 3,3',4,4',5,5'-hexakisphosphate [BiPh(3,3',4,4',5,5')P611]. Secondly, a linker motif is introduced in a flexible ethylene-bridged dimer (9) with its corresponding 1,2-bisphosphate dimer (10), both loosely analogous to the very weak antagonist 1,2-bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid (BAPTA 7). In permeabilized L15 fibroblasts overexpressing type 1 InsP3R, BiPh(2,2',4,4',5,5')P6 (8) inhibits Ins(1,4,5)P3-induced Ca(2+) release in a apparently competitive fashion [IC50 187 nM] and the Bz(1,2,4)P3 dimer (9) is only slightly weaker [IC50 380 nM]. Compounds were also evaluated against type I Ins(1,4,5)P3 5-phosphatase. All compounds are resistant to dephosphorylation, with BiPh(2,2',4,4',5,5')P6 (8), being the most effective inhibitor of any biphenyl derivative synthesized to date [IC50 480 nM] and the Bz(1,2,4)P3 ethylene dimer (9) weaker [IC50 3.55 μM]. BiPh(3,3',4,4',5,5')P6 (11) also inhibits 5-phosphatase [IC50 730 nM] and exhibits unexpected Ca(2+) releasing activity [EC50 800 nM]. Thus, relocation of only a single mirrored phenyl phosphate group in (11) from that of antagonist (8) does not markedly change enzyme inhibitory activity, but elicits a dramatic switch in Ca(2+)-releasing activity. Such new agents demonstrate the

  15. Synthesis and crystal structure studies of ethyl 5-methyl-1, 3-diphenyl-1H-pyrazole-4-carboxylate

    SciTech Connect

    Chandra,; Babu, E. A. Jithesh; Mahendra, M.; Srikantamurthy, N.; Umesha, K. B.

    2014-04-24

    The title compound, C{sub 19}H{sub 18}N{sub 2}O{sub 2}, was investigated by single crystal X-ray diffraction method. It crystallizes in monoclinic class under the space group P2{sub 1}/c with cell parameters a= 8.4593(4) Å, b=15.6284(6) Å, c=12.4579(5) Å, α=90°, β=98.241(3)°, γ=90° and Z=2. The ethoxycarbonyl group is slightly twisted from the pyrazole ring, and adopts syn-periplanar conformation. The crystal structure is stabilized by intermolecular C-H….O hydrogen bonds, which help in stabilizing the crystal structure.

  16. Mod-5A wind turbine generator program design report. Volume 3: Final design and system description, book 1

    NASA Technical Reports Server (NTRS)

    1984-01-01

    The design, development and analysis of the 7.3 MW MOD-5A wind turbine generator is documented. Volume 3, book 1 describes the performance and characteristics of the MOD-5A wind turbine generator in its final configuration. Each subsystem - the rotor, drivetrain, nacelle, tower and foundation is described in detail.

  17. Theoretical investigation of a novel high density cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.1(3,11).1(5,9)] pentadecane.

    PubMed

    Lin, He; Zhu, Shun-guan; Zhang, Lin; Peng, Xin-hua; Chen, Peng-yuan; Li, Hong-zhen

    2013-03-01

    A novel polynitro cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo [5.5.1.1(3,11).1(5,9)]pentadecane(PNTOPAHP) has been designed and investigated at the DFT-B3LYP/6-31(d) level. Properties, such as electronic structure, IR spectrum, heat of formation, thermodynamic properties and crystal structure have been predicted. This compound is most likely to crystallize in C2/c space group, and the corresponding cell parameters are Z = 8, a = 29.78 Å, b = 6.42 Å, c = 32.69 Å, α = 90.00°, β = 151.05°, γ = 90.00° and ρ = 1.94 g/cm(3). In addition, the detonation velocity and pressure have also been calculated by the empirical Kamlet-Jacobs equation. As a result, the detonation velocity and pressure of this compound are 9.82 km/s, 44.67 GPa, respectively, a little higher than those of 4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane(TEX, 9.28 km/s, 40.72 GPa). This compound has a comparable chemical stability to TEX, based on the N-NO(2) trigger bond length analysis. The bond dissociation energy ranges from 153.09 kJ mol(-1) to 186.04 kJ mol(-1), which indicates that this compound meets the thermal stability requirement as an exploitable HEDM.

  18. Microwave-Assisted Synthesis of 2-Aryl-2-oxazolines, 5,6-Dihydro-4H-1,3-oxazines, and 4,5,6,7-Tetrahydro-1,3-oxazepines.

    PubMed

    Mollo, María C; Orelli, Liliana R

    2016-12-02

    The first general procedure for the synthesis of 5- to 7-membered cyclic iminoethers by microwave-assisted cyclization of ω-amido alcohols promoted by polyphosphoric acid (PPA) esters is presented. 2-Aryl-2-oxazolines and 5,6-dihydro-4H-1,3-oxazines were efficiently prepared using ethyl polyphosphate/CHCl3. Trimethylsilyl polyphosphate in solvent-free conditions allowed for the synthesis of hitherto-unreported 4,5,6,7-tetrahydro-1,3-oxazepines. The method involves good to excellent yields and short reaction times.The reaction mechanism and the role of PPA esters were investigated in a chiral substrate.

  19. An intramolecular interaction within the lipid kinase Fab1 regulates cellular phosphatidylinositol 3,5-bisphosphate lipid levels.

    PubMed

    Lang, Michael J; Strunk, Bethany S; Azad, Nadia; Petersen, Jason L; Weisman, Lois S

    2017-04-01

    Phosphorylated phosphoinositide lipids (PPIs) are low-abundance signaling molecules that control signal transduction pathways and are necessary for cellular homeostasis. The PPI phosphatidylinositol (3,5)-bisphosphate (PI(3,5)P2) is essential in multiple organ systems. PI(3,5)P2 is generated from PI3P by the conserved lipid kinase Fab1/PIKfyve. Defects in the dynamic regulation of PI(3,5)P2 are linked to human diseases. However, few mechanisms that regulate PI(3,5)P2 have been identified. Here we report an intramolecular interaction between the yeast Fab1 kinase region and an upstream conserved cysteine-rich (CCR) domain. We identify mutations in the kinase domain that lead to elevated levels of PI(3,5)P2 and impair the interaction between the kinase and CCR domain. We also identify mutations in the CCR domain that lead to elevated levels of PI(3,5)P2 Together these findings reveal a regulatory mechanism that involves the CCR domain of Fab1 and contributes to dynamic control of cellular PI(3,5)P2 synthesis.

  20. 40 CFR 721.9790 - Benzenesulfonic acid, 2,2′-(1,2-ethenediyl)bis[5-[[4-[bis(2-hydroxypropyl) amino]- 6-[(3...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6- -1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl...); Benzenesulfonic acid, 5- -6- -1,3,5-triazin-2-yl]amino]-2- -6-......