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Sample records for 2 4 5

  1. 2,4,5-Trichlorophenol

    Integrated Risk Information System (IRIS)

    2,4,5 - Trichlorophenol ; CASRN 95 - 95 - 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. 2,2\\',4,4\\',5-Pentabromodiphenyl ether (BDE-99)

    Integrated Risk Information System (IRIS)

    EPA / 635 / R - 07 / 006F www.epa.gov / iris TOXICOLOGICAL REVIEW OF 2,2 ' , 4,4 ' , 5 - PENTABROMODIPHENYL ETHER ( BDE - 99 ) ( CAS No . 60348 - 60 - 9 ) In Support of Summary Information on the Integrated Risk Information System ( IRIS ) June 2008 U.S . Environmental Protection Agency Washington ,

  3. 2(2,4,5-Trichlorophenoxy) propionic acid (2,4,5-TP)

    Integrated Risk Information System (IRIS)

    2 ( 2,4,5 - Trichlorophenoxy ) propionic acid ( 2,4,5 - TP ) ; CASRN 93 - 72 - 1 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 ( Hea

  4. 1,2,4,5-Tetrachlorobenzene

    Integrated Risk Information System (IRIS)

    1,2,4,5 - Tetrachlorobenzene ; CASRN 95 - 94 - 3 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 Nonca

  5. 2,4,5-Trichlorophenoxyacetic acid (2,4,5-T)

    Integrated Risk Information System (IRIS)

    2,4,5 - Trichlorophenoxyacetic acid ( 2,4,5 - T ) ; CASRN 93 - 76 - 5 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

  6. 2,2\\',3,3\\',4,4\\',5,5\\',6,6\\'-Decabromodiphenyl ether (BDE-209)

    Integrated Risk Information System (IRIS)

    2,2 ' , 3,3 ' , 4,4 ' , 5,5 ' , 6,6 ' - Decabromodiphenyl ether ( BDE - 209 ) ; CASRN 1163 - 19 - 5 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

  7. 2,2\\',4,4\\',5,5\\'-Hexabromodiphenyl ether (BDE-153)

    Integrated Risk Information System (IRIS)

    2,2 ' , 4,4 ' , 5,5 ' - Hexabromodiphenyl ether ( BDE - 153 ) ; CASRN 68631 - 49 - 2 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 (

  8. 10 CFR 960.4-2-5 - Erosion.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 4 2014-01-01 2014-01-01 false Erosion. 960.4-2-5 Section 960.4-2-5 Energy DEPARTMENT OF... Postclosure Guidelines § 960.4-2-5 Erosion. (a) Qualifying condition. The site shall allow the underground... consider the climatic, tectonic, and geomorphic evidence of rates and patterns of erosion in the...

  9. 10 CFR 960.4-2-5 - Erosion.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 4 2013-01-01 2013-01-01 false Erosion. 960.4-2-5 Section 960.4-2-5 Energy DEPARTMENT OF... Postclosure Guidelines § 960.4-2-5 Erosion. (a) Qualifying condition. The site shall allow the underground... consider the climatic, tectonic, and geomorphic evidence of rates and patterns of erosion in the...

  10. 10 CFR 960.4-2-5 - Erosion.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 10 Energy 4 2010-01-01 2010-01-01 false Erosion. 960.4-2-5 Section 960.4-2-5 Energy DEPARTMENT OF... Postclosure Guidelines § 960.4-2-5 Erosion. (a) Qualifying condition. The site shall allow the underground... consider the climatic, tectonic, and geomorphic evidence of rates and patterns of erosion in the...

  11. 10 CFR 960.4-2-5 - Erosion.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 10 Energy 4 2011-01-01 2011-01-01 false Erosion. 960.4-2-5 Section 960.4-2-5 Energy DEPARTMENT OF... Postclosure Guidelines § 960.4-2-5 Erosion. (a) Qualifying condition. The site shall allow the underground... consider the climatic, tectonic, and geomorphic evidence of rates and patterns of erosion in the...

  12. 10 CFR 960.4-2-5 - Erosion.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 4 2012-01-01 2012-01-01 false Erosion. 960.4-2-5 Section 960.4-2-5 Energy DEPARTMENT OF... Postclosure Guidelines § 960.4-2-5 Erosion. (a) Qualifying condition. The site shall allow the underground... consider the climatic, tectonic, and geomorphic evidence of rates and patterns of erosion in the...

  13. 5,4,3,2,...Thumbs Up!

    ERIC Educational Resources Information Center

    Brannon, Frank

    1997-01-01

    Presents activities for K-4 students that explore two areas of body mechanics--bones and joints--with an emphasis on the human hand. Relates knowledge of how the body functions to comparable examples in robotics such as the "hand" of the Canadarm of the space shuttle. Activities are geared for students in pairs. (AIM)

  14. Crystal and molecular structure of 2,4,4-trisubstituted 5-amino-4 H-imidazoles

    NASA Astrophysics Data System (ADS)

    Bellanato, J.; Avendaño, C.; Ramos, M. T.; Smith-Verdier, P.; Florencio, F.; Garcia-Blanco, S.

    Three 5-amino-4 H-imidazole derivatives 2(2-pyridyl) and 2-ethoxycarbonyl-4,4-pentamethylene-5-amino-and 2(2-pyridyl)-4,4-dimethyl-5(2-pyridylamino)4 H-imidazoles have been studied by i.r. and Raman spectroscopy. The crystal structure of one has been determined by X-ray diffraction. The tautomeric amino-imino equilibrium in different working conditions is also studied from spectroscopic data. The amino and the unconjugated imino forms are characterized.

  15. 40 CFR 721.10433 - Cyclopentene, 1,2,3,3,4,4,5,5-octafluoro-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ....80(f) and (j) (dry etching agent and chemical vapor deposition agent for the production of...) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.10433 Cyclopentene, 1,2,3,3,4,4,5,5-octafluoro-. (a) Chemical...

  16. 40 CFR 721.10433 - Cyclopentene, 1,2,3,3,4,4,5,5-octafluoro-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ....80(f) and (j) (dry etching agent and chemical vapor deposition agent for the production of...) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.10433 Cyclopentene, 1,2,3,3,4,4,5,5-octafluoro-. (a) Chemical...

  17. 3-(4-Bromo-benzyl-idene)-1,5-dioxaspiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan

    2011-01-01

    The title mol-ecule, C(16)H(15)BrO(4), was prepared by the reaction of (R)-2,4-dioxo-1,5-dioxaspiro-[5.5]undecane and 4-bromo-benzaldehyde with ethanol. The 1,3-dioxane ring exhibits a distorted boat and the fused cyclo-hexane ring exhibits a chair conformation. PMID:21523094

  18. 4 CFR 5.2 - Grade and pay retention.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 4 Accounts 1 2010-01-01 2010-01-01 false Grade and pay retention. 5.2 Section 5.2 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM COMPENSATION § 5.2 Grade and pay retention. (a) Change of... employee's position for all purposes (including pay and pay administration, retirement, life insurance...

  19. 4 CFR 5.2 - Grade and pay retention.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 4 Accounts 1 2011-01-01 2011-01-01 false Grade and pay retention. 5.2 Section 5.2 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM COMPENSATION § 5.2 Grade and pay retention. (a) Change of... employee's position for all purposes (including pay and pay administration, retirement, life insurance...

  20. 4 CFR 2.5 - Prohibited personnel practices.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 4 Accounts 1 2012-01-01 2012-01-01 false Prohibited personnel practices. 2.5 Section 2.5 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.5 Prohibited personnel... specifically required by Executive order to be kept secret in the interest of national defense or the...

  1. 4 CFR 2.5 - Prohibited personnel practices.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 4 Accounts 1 2014-01-01 2013-01-01 true Prohibited personnel practices. 2.5 Section 2.5 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.5 Prohibited personnel... specifically required by Executive order to be kept secret in the interest of national defense or the...

  2. 4 CFR 2.5 - Prohibited personnel practices.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 4 Accounts 1 2013-01-01 2013-01-01 false Prohibited personnel practices. 2.5 Section 2.5 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.5 Prohibited personnel... specifically required by Executive order to be kept secret in the interest of national defense or the...

  3. 4 CFR 2.5 - Prohibited personnel practices.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 4 Accounts 1 2011-01-01 2011-01-01 false Prohibited personnel practices. 2.5 Section 2.5 Accounts GOVERNMENT ACCOUNTABILITY OFFICE PERSONNEL SYSTEM PURPOSE AND GENERAL PROVISION § 2.5 Prohibited personnel... specifically required by Executive order to be kept secret in the interest of national defense or the...

  4. Mineralization of 2,4-dichlorophenoxyacetic acid (2,4-D) and mixtures of 2,4-D and 2,4,5-trichlorophenoxyacetic acid by Phanerochaete chrysosporium

    SciTech Connect

    Yadav, J.S.; Reddy, C.A. )

    1993-09-01

    2,4-dichloropheonxyacetic Acid (2,4-D) is one of the most commonly used phenoxyalkanoic herbicides for selective control of weeds and for defoliation. Since these toxic chemical are manufactured and used each year in massive quantities, effective handling of their production wastes and the contaminated environment is needed. A number of bacterial general are known to degrade 2,4-D, but no naturally occuring bacterium is know to be capable of mineralizing 2,4,5-trichlorophenoxyacetic acid. Mutual inhibition of degradation has been reported when 2,4-D and 2,4,5-T are presented in a mixture to degrading bacteria. This paper investigates the ability of Pseudomonas chrysosporium to mineralize 2,4-D individually and in combination with 2,4,5-T. Results indicate that P. chrysosporium effectively mineralizes 2,4-D alone as well as in combination with 2,4,5-T. 31 refs., 4 figs., 1 tab.

  5. Elimination of 2,4,5,2',4',5'-hexachlorobiphenyl by the purple sea urchin, Strongylocentrotus purpuratus, following single exposure

    SciTech Connect

    Tjeerdema, R.S.; Jacobs, R.S.

    1987-06-01

    Understanding the fate of a single PCB isomer in a resident species may aid in assessing the risk to the marine community. Therefore, the elimination of 2,4,5,2',4',5'-hexachlorobiphenyl (HCBP) by the purple sea urchin, Strongylocentrotus purpuratus, following a single exposure, was investigated. The purple sea urchin was chosen because of its economic importance and ability to proliferate in certain polluted conditions. Single exposure may best mimic the effects of intermittent oceanic incineration or disposal, and 2,4,5,2',4',5'-HCBP was chosen due to its presence in common PCB mixtures and high chlorine content, thus strong lipophilicity.

  6. Photochemistry Of 2,5-Diacyl-1, 4-Dimethylbenzenes

    NASA Technical Reports Server (NTRS)

    Meador, Michael A.

    1989-01-01

    Experiments described in report revealed potentially useful aspects of photochemistry of 2,5-dibenzoyl-1, 4-dimethylbenzene (DBX) and 2,5-diacetyl-1, 4-dimethylbenzene (DAX). Behavior of these compounds reminiscent of orthoalkylphenyl ketones, studied from similar perspective for more than two decades.

  7. 40 CFR 180.437 - Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate and methyl 6-(4-isopropyl-4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-imidazolin-2-yl)-p-toluate and methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate; tolerances... Tolerances § 180.437 Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate and methyl 6-(4... for the combined residues of the herbicide methyl...

  8. 13. PRATT STREET BULKHEAD: SECTIONS 2, 3, 4, 5, AND ...

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

    13. PRATT STREET BULKHEAD: SECTIONS 2, 3, 4, 5, AND 6, DRAWER 10, PLAN NO. 1, 1 IN. = 15 FT. AND 1/2 IN. = 1 FT., APRIL 25, 1906, DRAWING SHOWS DESIGN FOR PRATT STREET BULKHEAD BETWEEN PIERS - Baltimore Inner Harbor, Pier 5, South of Pratt Street between Market Place & Concord Street, Baltimore, Independent City, MD

  9. ANCHOR SETTING PLAN FOR PIERS 1, 2, 3, 4, 5 ...

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

    ANCHOR SETTING PLAN FOR PIERS 1, 2, 3, 4, 5 AND 6, APALACHICOLA RIVER BRIDGE, SHEET 5505 TO 8-M1 - Apalachicola River Bridge, State Route 20 spanning the Apalachicola River, Blountstown, Calhoun County, FL

  10. Synthesis and biological activities of some new 4,5-dihydro-1H-1,2,4-triazol-5-ones.

    PubMed

    Demirbas, A; Johansson, C B; Duman, N; Ikizler, A A

    1996-01-01

    The reactions of 3-alkyl(aryl)-4-phenylamino-4,5-dihydro-1H-1,2,4-triazol-5-ones with appropriate alkyl halides via sodio derivatives were studied and the corresponding 1-alkyl-3-alkyl(aryl)-4-phenylamino-4,5-dihydro-1H-1,2,4-traizol-5 -ones were synthesized. Next, the new compounds were tested for their in vitro antimicrobial activities. PMID:8960286

  11. Ambiphilic boron in 1,4,2,5-diazadiborinine

    PubMed Central

    Wang, Baolin; Li, Yongxin; Ganguly, Rakesh; Hirao, Hajime; Kinjo, Rei

    2016-01-01

    Boranes have long been known as the archetypal Lewis acids owing to an empty p-orbital on the boron centre. Meanwhile, Lewis basic tricoordinate boranes have been developed in recent years. Here we report the synthesis of an annulated 1,4,2,5-diazadiborinine derivative featuring boron atoms that exhibit both Lewis acidic and basic properties. Experimental and computational studies confirmed that two boron atoms in this molecule are spectroscopically equivalent. Nevertheless, this molecule cleaves C–O, B–H, Si–H and P–H bonds heterolytically, and readily undergoes [4+2] cycloaddition reaction with non-activated unsaturated bonds such as C=O, C=C, C≡C and C≡N bonds. The result, thus, indicates that the indistinguishable boron atoms in 1,4,2,5-diazadiborinine act as both nucleophilic and electrophilic centres, demonstrating ambiphilic nature. PMID:27279265

  12. Ambiphilic boron in 1,4,2,5-diazadiborinine.

    PubMed

    Wang, Baolin; Li, Yongxin; Ganguly, Rakesh; Hirao, Hajime; Kinjo, Rei

    2016-01-01

    Boranes have long been known as the archetypal Lewis acids owing to an empty p-orbital on the boron centre. Meanwhile, Lewis basic tricoordinate boranes have been developed in recent years. Here we report the synthesis of an annulated 1,4,2,5-diazadiborinine derivative featuring boron atoms that exhibit both Lewis acidic and basic properties. Experimental and computational studies confirmed that two boron atoms in this molecule are spectroscopically equivalent. Nevertheless, this molecule cleaves C-O, B-H, Si-H and P-H bonds heterolytically, and readily undergoes [4+2] cycloaddition reaction with non-activated unsaturated bonds such as C=O, C=C, C≡C and C≡N bonds. The result, thus, indicates that the indistinguishable boron atoms in 1,4,2,5-diazadiborinine act as both nucleophilic and electrophilic centres, demonstrating ambiphilic nature. PMID:27279265

  13. Towards 2+4 formulation of M5-brane

    NASA Astrophysics Data System (ADS)

    Ko, Sheng-Lan; Vanichchapongjaroen, Pichet

    2015-12-01

    We present an attempt to formulate an action for the worldvolume theory of a single M5-brane, based on the splitting of the six worldvolume directions into 2+4, which breaks manifest Lorentz invariance from SO(1, 5) to SO(1, 1) × SO(4). To this end, an action for the free six-dimensional (2,0) chiral tensor multiplet, and separately, a nonlinearly interacting chiral 2-form action are constructed. By studying the Lagrangian formulation for the chiral 2-form with 2+4 splitting, it is suggested that, if exists, the modified diffeomorphism of the theory on curved six-dimensional space-time is less trivial than its 1+5 and 3+3 counterpart, thus hindering the coupling of the chiral 2-form to the induced metric on the worldvolume of the M5-brane. We discuss difficulties of further generalisation of the theory. Finally, in terms of Hamiltonian analysis, we show that the naively gauge-fixed failed-PST-covariantised Lagrangian has the correct number of degrees of freedom, and satisfies the hyper-surface deformation algebra.

  14. 2. 8' x 10' enlargement from 4' x 5' negative ...

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

    2. 8' x 10' enlargement from 4' x 5' negative Kevin Kriesel-Coons, Photographer, November 13, 1990 INTERIOR OF HYDRO PLANT, SHOWING CURRENT STATE OF DISREPAIR. - Crosscut Steam Plant, Ancillary Hydro Unit, North side Salt River near Mill Avenue & Washington Street, Tempe, Maricopa County, AZ

  15. 2-Amino-5-methyl-pyridinium 4-chloro-benzoate.

    PubMed

    Thanigaimani, Kaliyaperumal; Farhadikoutenaei, Abbas; Arshad, Suhana; Razak, Ibrahim Abdul

    2013-01-01

    The 4-chloro-benzoate anion of the title salt, C6H9N2(+)·C7H4ClO2(-), is nearly planar with a dihedral angle of 5.14 (16)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds with an R2(2)(8) ring motif. The ion pairs are further connected via N-H⋯O and weak C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. The crystal structure also features a π-π stacking inter-action between the pyridinium and benzene rings with a centroid-centroid distance of 3.7948 (9) Å. PMID:23476392

  16. Thiazolo[5,4-d]thiazole-2,5-dicarboxylic acid, C 6H 2N 2O 4S 2, and its coordination polymers

    NASA Astrophysics Data System (ADS)

    Aprea, Alessia; Colombo, Valentina; Galli, Simona; Masciocchi, Norberto; Maspero, Angelo; Palmisano, Giovanni

    2010-05-01

    Thiazolo[5,4-d]thiazole-2,5-dicarboxylic acid, C 6H 2N 2O 4S 2, was isolated as a polycrystalline material, and its crystal structure was determined by ab-initio X-ray powder diffraction (XRPD) methods. This species, upon deprotonation, was subsequently used in preparing the new coordination polymers Ag 2(C 6N 2O 4S 2), Mn(C 6N 2O 4S 2)(H 2O) 2, Co(C 6N 2O 4S 2)(H 2O) 2, Cu(C 6N 2O 4S 2)(H 2O) and Zn(C 6N 2O 4S 2)(H 2O) 2, fully characterized by analytical, thermal and XRPD structural methods - including in situ thermodiffractometry and simultaneous TGA and DSC. In the first-row transition metal derivatives, the [C 6N 2O 4S 2] 2- anion systematically prefers the N, O-chelating, vs. the expected O, O'-bridging, coordination mode, not allowing the formation of porous 3D frameworks. Indeed, these species are dense 1D coordination polymers. At variance, the silver derivative possesses a complex, dense 3D framework, due to the presence of μ 6-[C 6N 2O 4S 2] 2- ligands showing two μ 2-bridging carboxylates and two monohapto N-donor sites. When dehydration is viable, materials of E n(C 6N 2O 4S 2) formulation are irreversibly recovered ( n = 1 for E = Mn, Co, Zn, Cu; n = 2, for E = H).

  17. TAE+ 5.2 - TRANSPORTABLE APPLICATIONS ENVIRONMENT PLUS, VERSION 5.2 (SUN4 VERSION)

    NASA Technical Reports Server (NTRS)

    TAE SUPPORT OFFICE

    1994-01-01

    programs to display and control the user interfaces. Since the WPTs access the 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. In addition to WPTs, TAE Plus can control interaction of objects from the interpreted TAE Command Language. TCL provides a 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 and the Open Software Foundation's Motif. The HP 9000 Series 700/800 version of TAE 5.2 requires Version 11 Release 5 of the X Window System. All other machine versions of TAE 5.2 require Version 11, Release 4 of the X Window System. 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 was developed in 1989 and version 5.2 was released in 1993. TAE Plus 5.2 is available on media suitable for five different machine platforms: (1) IBM RS/6000 series workstations running AIX (.25 inch tape cartridge in UNIX tar format), (2) DEC RISC

  18. 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.

  19. 4-[4-(4-Amino-1,2,5-oxadiazol-3-yl)-1,2,5-oxadiazol-3-yl]-1,2,5-oxadiazol-3-amine

    PubMed Central

    Jia, Si-Yuan; Wang, Bo-Zhou; Fan, Xue-Zhong; Li, Ping; Ng, Seik Weng

    2012-01-01

    The complete molecule of the compound, C6H4N8O3, is generated by a crystallographic twofold rotation axis that runs through the central ring. The flanking ring is twisted by 20.2 (1)° with respect to the central ring. One of the amino H atoms forms an intra­molecular N—H⋯N hydrogen bond; adjacent mol­ecules are linked by N—H⋯N hydrogen bonds forming a chain running along [10-2]. PMID:22590430

  20. Crystal structure of 4-[(Benzylidene-amino)]-2-(2-oxo-2-phenylethyl)-5-thiophen-2-ylmethyl-2,4-dihydro-[1,2,4]triazol-3-one

    NASA Astrophysics Data System (ADS)

    Tanak, H.; Işik, Ş.

    2014-12-01

    The molecular structure of the title compound C22H18N4O2S was characterized by single crystal X-ray diffraction method. The compound crystallizes in the orthorhombic space group Pbca with a = 10.1970 (4) Å, b = 26.8880 (5) Å, c = 15.2119 (13) Å, Z = 8, V = 4170.8 (4) Å3. In the title compound, benzyl rings and thiophene ring are bridged by 1,2,4-triazole ring system. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely orientated. The major component refined to a siteoccupancy factor of 0.731 (3). An intramolecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, a C-H⋯O hydrogen bond links the molecules into a C(6) chain along the c axis. A weak C-H⋯π interaction also occurs.

  1. Combustion Properties of Amino-Substituted Guanidinium 4,4',5,5'-Tetranitro-2,2'-biimidazolate(N4BIM) Salts

    DOE PAGESBeta

    Tappan, Bryce C.; Chavez, David E.

    2014-12-02

    This paper describes the combustion properties of the amino-substituted guanidinium 4,4’,5,5’-tetranitro-2,2’-biimidazolate (N4BIM) series, including the bis-mono, di and triaminoguanidinium salts. These salts are of interest as propellant ingredient additives, and in particular, the bis-triaminoguanidinium salt of N4BIM displays excellent burn rate and combustion behavior. Our combustion studies have shown that TAGN4-BIM displays a fast burning rate and has the lowest pressure dependence exponent yet measured for a triaminoguanidinium salt.

  2. Michael Reaction of 3-aAryl-2,4-Dicarboethoxy-5-Hydroxy-5-Methylcyclohexanones

    PubMed Central

    El-Ablack, Fawzia Zakaria; Metwally, M. A.; Khalil, A. M.

    2015-01-01

    Summary The reaction of 3-aryl-2,4-dicarboethoxy-5-hydroxy-5-methylcyclohexanones 1with benzalacetone, dibenzalacetone, benzalacetophenone, and 4-benzal-1-phenyl-3-methyl pyrazolone has been investigated to give Michael compounds 2-5. hydrolysis of the dioxo derivative 4 afforded1,5-dicarbonyl derivative 6which On condensation with hydrazine and/or substituted hydrazine and hydroxylamine produced1,2-diazepine and 1,2-oxazepine derivatives 7,8 respectively. Reaction of β-Keto ester 1 with 1,3-diphenylacetone afforded 9. The structures of the hitherto unknown compounds have been confirmed by analytical and spectral data. The newly synthesized compounds have been screened to test their antimicrobial and antifungal activity. PMID:26689538

  3. Influence of lipolysis on the mobilization of 2,4,5,2'4',5'-hexachlorobiphenyl from adipocytes in vitro

    SciTech Connect

    Gallenberg, L.A.; Ring, B.J.; Vodicnik, M.J.

    1987-01-01

    Epididymal adipocytes, isolated from rats pretreated with (/sup 14/C)-2,4,5,2',4',5'-hexachlorobiphenyl (6-CB), were utilized to examine the relationship between the mobilization of lipid and 6-CB and to determine whether 6-CB was differentially associated with subcellular organelles over time as has been demonstrated for newly synthesized lipid. Lipolysis, depleted approximately 1% of total cellular triacylglycerols (TG) regardless of time from treatment with 6-CB. The percentage of cellular 6-CB released from adipocytes to incubation buffer infranatants was not correlated with the magnitude of lipolysis produced over the 50-min incubation period; nor was the percentage of 6-CB released to the buffers correlated with the length of the incubation period, regardless of the presence of ISO. Although adipocytes responded similarly to lipolytic stimuli independent of time (days) since 6-CB treatment, significant decreases were found in the percentage of 6-CB released from adipocytes over time. The in vitro labeling of this newly synthesized TG in fat cells with (U-/sup 14/C)glucose or (1-/sup 14/C)palmitate demonstrated that TG was differentially distributed among adipocyte organelles. Newly synthesized TG was also the first to be mobilized under lipolytic stimulus. 6-CB was not released in a similar fashion, since radioactivity associated with the chemical levels of (/sup 14/C)-6-CB and glucose-derived /sup 14/C in buffers were not correlated over time.

  4. 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.

  5. Bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)tetrakis(μ4-1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetraolato)copper(II)octatin(II): a prospective precursor for Cu-doped SnO2 films.

    PubMed

    Lieberman, Craig M; Filatov, Alexander S; Vreshch, Volodimir D; Dikarev, Evgeny V

    2013-12-15

    The crystal structure of a tin-rich heterometallic supramolecular product, [CuSn8(C5HF6O2)2(C5H2F6O4)4] or [Sn4(hfpt)2-Cu(hfac)2-Sn4(hfpt)2], (I), is reported (hfpt is the tetraanion of 1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetraol and hfac is the anion of 1,1,1,5,5,5-hexafluoropentane-2,4-dione). Reaction between tin(II) tetraolate, [Sn4(hfpt)2], and copper(II) β-diketonate, [Cu(hfac)2], was utilized for the preparation of (I). The asymmetric unit consists of the whole [Sn4(hfpt)2] unit and half of a [Cu(hfac)2] unit, with the Cu atom lying on an inversion center. Intermolecular Cu···O interactions from the axial positions of copper in [Cu(hfac)2] and O atoms of the hfpt ligand in [Sn4(hfpt)2] mediate the formation of a sandwich-type structure for (I). Additional intermolecular Sn···O interactions between neighbouring [Sn4(hfpt)2] units complete a two-dimensional network. PMID:24311485

  6. The Ca2+-activated cation channel TRPM4 is regulated by phosphatidylinositol 4,5-biphosphate

    PubMed Central

    Nilius, Bernd; Mahieu, Frank; Prenen, Jean; Janssens, Annelies; Owsianik, Grzegorz; Vennekens, Rudi; Voets, Thomas

    2006-01-01

    Transient receptor potential (TRP) channel, melastatin subfamily (TRPM)4 is a Ca2+-activated monovalent cation channel that depolarizes the plasma membrane and thereby modulates Ca2+ influx through Ca2+-permeable pathways. A typical feature of TRPM4 is its rapid desensitization to intracellular Ca2+ ([Ca2+]i). Here we show that phosphatidylinositol 4,5-biphosphate (PIP2) counteracts desensitization to [Ca2+]i in inside-out patches and rundown of TRPM4 currents in whole-cell patch-clamp experiments. PIP2 shifted the voltage dependence of TRPM4 activation towards negative potentials and increased the channel's Ca2+ sensitivity 100-fold. Conversely, activation of the phospholipase C (PLC)-coupled M1 muscarinic receptor or pharmacological depletion of cellular PIP2 potently inhibited currents through TRPM4. Neutralization of basic residues in a C-terminal pleckstrin homology (PH) domain accelerated TRPM4 current desensitization and strongly attenuated the effect of PIP2, whereas mutations to the C-terminal TRP box and TRP domain had no effect on the PIP2 sensitivity. Our data demonstrate that PIP2 is a strong positive modulator of TRPM4, and implicate the C-terminal PH domain in PIP2 action. PLC-mediated PIP2 breakdown may constitute a physiologically important brake on TRPM4 activity. PMID:16424899

  7. Chemical identification of 2,5-dimethoxy-4-bromoamphetamine (DOB).

    PubMed

    da Costa, José Luiz; Wang, Alexandre Yautin; Micke, Gustavo Amadeu; Maldaner, Adriano Otávio; Romano, Renato Lahos; Martins-Júnior, Helio Alves; Negrini Neto, Osvaldo; Tavares, Marina Franco Maggi

    2007-12-20

    The consumption of synthetic drugs, generally known as designer drugs, has increased drastically in all parts of the world. Typical constituents of designer synthetic drugs are chemical substances derived from amphetamine but significant differences in effects caused and duration may result. In May, 2005, the civil state police of Sao Paulo seized thirty-one gelatinous capsules containing a very small quantity of a white powder inside (approximately 1.5 mg per capsule). This paper describes the analytical assays that were used to identify the seized material. Preliminary assays using colorimetric tests and high performance thin-layer chromatography indicated that the capsules content could be an amphetamine derivative. In the capillary zone electrophoresis assay, it was possible to observe that the analyzed material had basic characteristics. Mass spectrometry analysis revealed that the compound had the same molecular mass as 2,5-dimethoxy-4-bromoamphetamine (DOB) and its identity was confirmed through collision-induced dissociation (CID) experiments. Finally, the comparison of infrared sample spectrum with a spectra library provided further evidence of the DOB presence in the seized material. Although a reference standard material was not available, the information gathered from the different assays allowed the conclusion that the substance was, in fact, DOB, a substance with a powerful hallucinogenic action of proscribed use in the country and which was seized and identified for the first time in Brazil. PMID:17376619

  8. Method of refining 2,2-isopropylidenebis-3,5- dibromophenylene-4-oxydiethanol

    NASA Technical Reports Server (NTRS)

    Kobayashi, T.; Nawata, K.; Hiratsuka, K.

    1982-01-01

    A method of refining 2,2-isopropylidenebis-3,5-dibromophenylene-4-oxydiethanol is described which is characterized by recrystallization of 2,2-isopropylidenebis-3,5-dibromophenylene-4-oxydiethanol using one or more aromatic hydrocarbons such as benzene, xylene, toluene, ethylbenzene or pseudocumene.

  9. TAE+ 5.2 - TRANSPORTABLE APPLICATIONS ENVIRONMENT PLUS, VERSION 5.2 (SUN4 VERSION)

    NASA Technical Reports Server (NTRS)

    TAE SUPPORT OFFICE

    1994-01-01

    programs to display and control the user interfaces. Since the WPTs access the 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. In addition to WPTs, TAE Plus can control interaction of objects from the interpreted TAE Command Language. TCL provides a 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 and the Open Software Foundation's Motif. The HP 9000 Series 700/800 version of TAE 5.2 requires Version 11 Release 5 of the X Window System. All other machine versions of TAE 5.2 require Version 11, Release 4 of the X Window System. 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 was developed in 1989 and version 5.2 was released in 1993. TAE Plus 5.2 is available on media suitable for five different machine platforms: (1) IBM RS/6000 series workstations running AIX (.25 inch tape cartridge in UNIX tar format), (2) DEC RISC

  10. DRINKING WATER CRITERIA DOCUMENT FOR 2(2,4,5-TRICHLOROPHENOXY)PROPIONIC ACID (2,4,5-TP) (FINAL DRAFT)

    EPA Science Inventory

    The Office of Drinking Water (ODW), U.S. Environmental Protection Agency has prepared a Drinking Water Criteria Document on 2,4,5-TP. This Criteria Document is an extensive review of the following topics: Physical and chemical properties of 2,4,5-TP; Toxicokinetics and human expo...

  11. K4[Pt2(P2O5H2)4Br2]•2H2O

    NASA Astrophysics Data System (ADS)

    Villars, P.; Cenzual, K.; Daams, J.; Gladyshevskii, R.; Shcherban, O.; Dubenskyy, V.; Kuprysyuk, V.; Savysyuk, I.; Zaremba, R.

    This document is part of Subvolume A10 'Structure Types. Part 10: Space Groups (140) I4/mcm - (136) P42/mnm' of Volume 43 'Crystal Structures of Inorganic Compounds' of Landolt-Börnstein - Group III 'Condensed Matter'.

  12. 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,...

  13. 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,...

  14. 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......

  15. 19. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, ...

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

    19. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE). NAVIGATIONAL LIGHT LOCATED ON TOP OF FENDER - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  16. 14. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, ...

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

    14. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE) TURN-SPAN AND LOCKING MECHANISM - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  17. 17. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, ...

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

    17. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE) APPROACH SPAN FENDER - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  18. 12. (4'X5' image enlarged from 2 1/4' negative) Sam Fowler, ...

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

    12. (4'X5' image enlarged from 2 1/4' negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE) SOUTH SIDE ELEVATION. - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  19. 15. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, ...

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

    15. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE) PIVOT PIER - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  20. 16. (4'X5' image enlarged from 2 1/4' negative) Sam Fowler, ...

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

    16. (4'X5' image enlarged from 2 1/4' negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE). DETAIL OF TURN-SPAN MECHANISM. - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  1. 13. (4'X5' image enlarged from 2 1/4' negative) Sam Fowler, ...

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

    13. (4'X5' image enlarged from 2 1/4' negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE) NORTH SIDE ELEVATION. - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  2. 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.

  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, 2010 CFR

    2010-07-01

    ...- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt (generic). 721.5262 Section 721.5262...,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-......

  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

    ...- amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3- -, trisodium salt (generic). 721.5262 Section 721.5262...,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-......

  5. Biodegradation of phenol, 2,4-DCP, 2,4-D, and 2,4,5-T in field-collected rhizosphere and nonrhizosphere soils

    SciTech Connect

    Boyle, J.J.; Shann, J.R.

    1995-07-01

    This study investigated xenobiotic biodegradation in rhizosphere soil collected from field-grown plants, grouped for analysis as monocots or dicots. Microbial activity was highest in monocot rhizosphere soils, No differences were seen between these soils in the mineralization of phenol or 2,4-dichlorophenol (2,4-DCP), but there were differences in 2,4-dichlorophenoxyacetic acid (2,4-D) and 2,4,5-trichlorophenoxyacetic acid (2,4,5-T) mineralization. The rate constants for 2,4-D or 2,4,5-T mineralization in nonrhizosphere soil. Thus, soils that had a prior association with a plant showed significantly increased rates o mineralization for the more recalcitrant compounds tested. In addition, this enhanced mineralization in the rhizosphere appeared to be dependent on the type of plant involved. 20 refs., 4 figs., 2 tabs.

  6. Characterization of 2,4-dichlorophenoxyacetic acid and 2,4,5-trichlorophenoxyacetic acid-degrading fungi in Vietnamese soils.

    PubMed

    Itoh, Kazuhito; Kinoshita, Masahiro; Morishita, Shigeyuki; Chida, Masateru; Suyama, Kousuke

    2013-04-01

    Sixty-nine fungal strains were isolated countrywide from 10 Vietnamese soils, in areas both with and without a history of exposure to Agent Orange, and their degrading activities on the phenoxy acid herbicides 2,4-dichlorophenoxyacetic acid (2,4-D) and 2,4,5-trichlorophenoxyacetic acid (2,4,5-T), as well as related compounds, were examined. Among taxonomically various fungi, 45, 12 and 4% of the isolates degraded phenoxyacetic acid (PA), 2,4-D and 2,4,5-T, respectively. While the PA-degrading fungi were distributed to all sites and among many genera, the 2,4-D-degraders were found only in order Eurotiales in class Eurotiomycetes. All of the 2,4,5-T-degrading fungal strains were phylogenetically close to Eupenicillium spp. and were isolated from southern Vietnam. As a degradation intermediate, the corresponding phenol compounds were detected in some strains. The degradation substrate spectrum for 26 compounds of Eupenicillium spp. strains including 2,4,5-T-degraders and -non-degraders seemed to be related to phylogenetic similarity and soil sampling location of the isolates. These results suggest that the heavily contaminated environments enhanced the adaptation of the phylogenetic group of Eupenicillium spp. toward to obtain the ability to degrade 2,4,5-T. PMID:23167922

  7. Facile Access to 5'-S-(4,4'-Dimethoxytrityl)-2',5'-Dideoxyribonucleosides via Stable Disulfide Intermediates.

    PubMed

    Reddy L, Chandra Shekhar; Sharma, Vivek K; Kumar, Rajesh; Singh, Ankita; Parmar, Virinder S; Sanghvi, Yogesh S; Prasad, Ashok K

    2015-01-01

    Thionucleosides represent an important class of modified nucleos(t)ides that have found distinct applications in the chemical biology of synthetic oligonucleotides, but the use of these compounds is substantially lessened by the instability or high reactivity of the sulfhydryl group. This unit describes a protocol for the synthesis of 2',5'-dideoxy-5'-thioribonucleoside disulfides by utilizing Mitsunobu reaction conditions on 3'-O-levulinyl-2'-deoxyribonucleosides in the presence of thiobenzoic acid followed by facile hydrolysis and in situ oxidation of the resulting 5'-thiolated nucleosides using methanolic ammonia. The utility of these disulfides has been demonstrated as stable precursors for the synthesis of 5'-thio-modified 2'-deoxynucleosides. To validate the potential of the methodology, 5'-S-(4,4'-dimethoxytrityl)-2',5'-dideoxythymidine phosphoramidite has been synthesized by in situ cleavage of the disulfide linkage of 2',5'-dideoxy-5'-thiothymidine disulfide followed by protection with a dimethoxytriphenyl (DMT) group and 3'-phosphitylation using 2-cyanoethyl N,N-diisopropylchlorophosphoramidite. PMID:26380902

  8. 2-Amino-5-methyl-pyridinium 4-methyl-benzoate.

    PubMed

    Thanigaimani, Kaliyaperumal; Farhadikoutenaei, Abbas; Arshad, Suhana; Razak, Ibrahim Abdul

    2013-01-01

    The 4-methyl-benzoate anion of the title salt, C6H9N2(+)·C8H7O2(-), is nearly planar, with a dihedral angle of 6.26 (10)° between the benzene ring and the carboxyl-ate group. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds with an R2(2)(8) ring motif, forming an approximately planar ion pair with a dihedral angle of 9.63 (4)° between the pyridinium and benzene rings. The ion pairs are further connected via N-H⋯O and weak C-H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. PMID:23476474

  9. 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.

  10. 2-Alkyl-4-aryl-pyrimidine fused heterocycles as selective 5-HT2A antagonists.

    PubMed

    Shireman, Brock T; Dvorak, Curt A; Rudolph, Dale A; Bonaventure, Pascal; Nepomuceno, Diane; Dvorak, Lisa; Miller, Kirsten L; Lovenberg, Timothy W; Carruthers, Nicholas I

    2008-03-15

    The synthesis and SAR for a novel series of 2-alkyl-4-aryl-tetrahydro-pyrido-pyrimidines and 2-alkyl-4-aryl-tetrahydro-pyrimido-azepines is described. Representative compounds were shown to be subtype selective 5-HT(2A) antagonists. Optimal placement of a basic nitrogen relative to the pyrimidine and the presence of a 4-fluorophenyl group in the pyrimidine 4-position was found to have a profound effect on affinity and selectivity. PMID:18282705

  11. Synthesis and Antimicrobial Activity of Some New Thiadiazoles, Thioamides, 5-Arylazothiazoles and Pyrimido[4,5-d][1,2,4]triazolo[4,3-a]pyrimidines.

    PubMed

    Abdelhamid, Abdou O; El Sayed, Ibrahim E; Hussein, Mohamed Z; Mangoud, Mangoud M

    2016-01-01

    A novel series of 1,3,4-thiadiazoles, 5-arylazothiazoles and hexahydropyrimido-[4,5-d][1,2,4]triazolo[4,3-a]pyrimidines were synthesized via reaction of hydrazonoyl halides with each of alkyl carbothioates, carbothioamides and 7-thioxo-5,6,7,8-tetrahydropyrimido-[4,5-d]pyrimidine-2,4(1H,3H)-diones in the presence of triethylamine. The structures of the newly synthesized compounds were established based on their spectral data, elemental analyses and alternative synthetic routes whenever possible. Also, the newly synthesized compounds were screened for their antimicrobial activity against various microorganisms. PMID:27548118

  12. 18. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, ...

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

    18. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE) APPROACH SPAN FENDER. DOLPHIN LOCATED AT RIGHT. NAVIGATIONAL LIGHT LOCATED ON TOP OF FENDER - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  13. 20. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, ...

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

    20. (4"X5" image enlarged from 2 1/4" negative) Sam Fowler, Photographer, February 1998 VIEW OF GEORGIA DOT BRIDGE NO. 051-00025D-01986N (JAMES P. HOULIHAN BRIDGE). DETAIL OF FENDER SYSTEM FOR TURN-SPAN PIVOT PIER. OPERATOR'S HOUSE LOCATED ON UPPER SECTION OF TRUSS - Georgia DOT Bridge No. 051-00025D-01986N, US 17 & State Route 25 Spanning Savannah River, Port Wentworth, Chatham County, GA

  14. Polarographic study of cadmium 5-hydroxy 2-(hydroxymethyl) 4H-pyran-4-one complex

    NASA Technical Reports Server (NTRS)

    Wilson, Ray F.; Daniels, Robert C.

    1989-01-01

    A polarographic study was performed on the products formed in the interaction of cadmium (II) with a 5-hydroxy 2-(hydroxymethyl) 4H-Pyran-4-one, using varying conditions of pH, supporting electrolytes, and concentrations. Measurements using the differential pulse method show that cadmium (II) exhibits a molar combining ratio of complexing agents to cation ranging from 1 to 1 to 3 to 1 depending on the pH and the supporting electrolyte employed.

  15. Intracellular localization of human Ins(1,3,4,5,6)P5 2-kinase

    PubMed Central

    Brehm, Maria A.; Schenk, Tobias M. H.; Zhou, Xuefei; Fanick, Werner; Lin, Hongying; Windhorst, Sabine; Nalaskowski, Marcus M.; Kobras, Mario; Shears, Stephen B.; Mayr, Georg W.

    2007-01-01

    InsP6 is an intracellular signal with several proposed functions that is synthesized by IP5K [Ins(1,3,4,5,6)P5 2-kinase]. In the present study, we overexpressed EGFP (enhanced green fluorescent protein)–IP5K fusion proteins in NRK (normal rat kidney), COS7 and H1299 cells. The results indicate that there is spatial microheterogeneity in the intracellular localization of IP5K that could also be confirmed for the endogenous enzyme. This may facilitate changes in InsP6 levels at its sites of action. For example, overexpressed IP5K showed a structured organization within the nucleus. The kinase was preferentially localized in euchromatin and nucleoli, and co-localized with mRNA. In the cytoplasm, the overexpressed IP5K showed locally high concentrations in discrete foci. The latter were attributed to stress granules by using mRNA, PABP [poly(A)-binding protein] and TIAR (TIA-1-related protein) as markers. The incidence of stress granules, in which IP5K remained highly concentrated, was further increased by puromycin treatment. Using FRAP (fluorescence recovery after photobleaching) we established that IP5K was actively transported into the nucleus. By site-directed mutagenesis we identified a nuclear import signal and a peptide segment mediating the nuclear export of IP5K. PMID:17705785

  16. SAS2H input for computing core activities of 4.5, 5.0, and 5.5 weight % {sup 235}U fuel for Sequoyah Nuclear Plant

    SciTech Connect

    Hermann, O.W.

    1994-08-01

    Sequoyah Nuclear Plant core activities at initial fuel enrichments of 4.5, 5.0, and 5.5 wt% {sup 235}U, required in nuclear safety evaluations, were computed by the SAS2H analysis sequence and the ORIGEN-S code within the SCALE-4.2 code system.

  17. Crystal structure of 4-amino-1-benzyl-1,2,4-triazolin-5-one.

    PubMed

    Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig

    2014-10-01

    The title compound, C9H10N4O, was obtained unintentionally by hydrolysis of 4-amino-1-benzyl-5-methyl-sulfanyl-1,2,4-triazolium tetra-fluoro-borate in the presence of sodium azide. In the crystal, alternating layers of polar amino-triazolinone and apolar benzene moieties are observed. N-H⋯O hydrogen bonds between the amino and carbonyl groups form infinite chains along [010]. These infinite chains are linked by additional C-H⋯O contacts. PMID:25484684

  18. Synthesis of 2,4,8,10-tetroxaspiro5,5undecane

    NASA Technical Reports Server (NTRS)

    Poshkus, A. C. (Inventor)

    1985-01-01

    Pentaerythritol is converted to its diformal, 2,4,8,10-tetroxaspirol5.5undecane, by heating it to a temperature within the range of about 110 to 150 C, for a period of up to 10 minutes, in the presence of a slight excess of paraformaldehyde and of a catalytic quantity of an acid catalyst such as sulfuric acid. The reaction may be carried out in two steps, by forming first the monoformal, then the diformal. In any case, total reaction time is about 10 minutes, and yield of diformal are greater than 90%. Previous processes require hours or days, and often, tedious operating procedures.

  19. Competition between 3d and 4f magnetism in Ce2Fe2S5

    NASA Astrophysics Data System (ADS)

    Schneidewind, A.; Mills, A. M.; Schnelle, W.; Stockert, O.; Ouladdiaf, B.; Ruck, M.

    2007-03-01

    Magnetic susceptibility measurements and neutron powder diffraction were performed on the rare-earth transition-metal sulfide Ce2Fe2S5 to study the effect of the substitution of nonmagnetic La(4f0) by Ce4f1). Ce2Fe2S5, which is isostructural to La2Fe2S5, contains Fe ions within chains of iron-sulfur octahedra and tetrahedra that are interconnected by Ce ions. Two antiferromagnetic phases, both with the propagation vector τ=({1}/{2} {1}/{2} 0), are observed: at 5 K⩽T⩽80 K ordering of the Fe moments is found; at T⩽5 K the Ce ions also participate in the magnetic ordering.

  20. Synthesis of Schiff and Mannich bases of isatin derivatives with 4-amino-4,5-dihydro-1H-1,2,4-triazole-5-ones.

    PubMed

    Bekircan, Olcay; Bektas, Hakan

    2008-01-01

    Ethyl imidate hydrochlorides 1 were prepared by passing HCl gas through solutions of substituted benzyl cyanides and absolute ethanol. Ethoxycarbonylhydrazones 2 were synthesized from the reaction of compounds 1 with ethyl carbazate. Treatment of 2 with hydrazine hydrate leads to the formation of substituted 4-amino-4,5-dihydro-1H-1,2,4-triazole-5-ones 3. Isatin and 5-chloroisatin were added to 3 to form Schiff bases 4 and N-Mannich bases 5 of these compounds were synthesized by reacting with formaldehyde and piperidine. Their chemical structures were confirmed by means of IR, (1)H- and (13)C-NMR data and by elemental analysis. PMID:18830145

  1. Synthesis, solvatochromism and crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H −1,2,4-triazine-3-thione

    PubMed Central

    2013-01-01

    Background For the development of properties in molecular crystals, such as electrical conductivities, magnetic properties, or non-linear optical properties, not only the electronic properties of molecules themselves matter, but also the molecular arrangements in the crystals are very important. Therefore, the design of the crystal structures and the control of molecular arrangements have attracted much attention in recent years. Among various ligands, triazine moieties have been especially interesting because of their biological, pharmacological and medicinal properties. Results Crystal structure of 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione is Monoclinic, which consists of space group P21/c with a = 9.699(1), b = 8.500(1), c = 18.044(2) Å, β = 101.290(7)° and Z = 4, R1 = 0.0371 and wR2 = 0.1008 with 2456 reflections (I > 2σ(I)). Intermolecular H bonds between NH groups are acting as donors and S atoms as acceptors. There are also shorted face-to-face as well as edge to face π-π stacking interactions between the parallel aromatic rings. The behavior of solvatochromic of the mentioned compound that involved interhydrogen bonding was investigated by studying its electronic absorption spectra in pure organic solvents of different characters. Conclusions The crystal structure of C16H15N3OS, shows the expected face-to-face π-π stacking interactions between aromatic rings of the neighbor chains in this compound. The centroid–centroid distance between the aromatic rings is 3.325 Å. It was found that the monomer of the ligand 5-Methoxy-5,6-diphenyl-4,5-dihydro-2H-1,2,4-triazine-3-thione, further extends into 3D networks via hydrogen bonding and pi-pi stacking interactions. The solvatochromic behavior of the title compound was also investigated by studying its spectra in a selection of different organic solvents. While progressing from the non-polar solvent to the polar one, the main intense band at 310

  2. 21 CFR 73.3122 - 4-[(2,4-dimethylphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 1 2013-04-01 2013-04-01 false 4- -2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one. 73.3122 Section 73.3122 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3122 4-...

  3. 21 CFR 73.3122 - 4-[(2,4-dimethylphenyl)azo]-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 1 2012-04-01 2012-04-01 false 4- -2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one. 73.3122 Section 73.3122 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3122 4-...

  4. Selective Mono-reduction of Pyrrole-2,5 and 2,4-Dicarboxylates.

    PubMed

    Yasui, Eiko; Tsuda, Jyunpei; Ohnuki, Satoshi; Nagumo, Shinji

    2016-01-01

    Pyrrole-2,5-dicarboxylates were rapidly and selectively reduced to the corresponding mono-alcohol using 3 eq of diisobutylaluminum hydride at 0°C. Pyrrole-2,4-dicarboxylate showed the same reactivity; however, the selectivity decreased with pyrrole-3,4-dicarboxylate. When the nitrogen atom of the pyrrole-2,5-dicarboxylate is protected with a benzyl group, selective mono-reduction does not occur. Considering that furan-2,5-dicarboxylates did not give the corresponding mono-alcohol under the same conditions, the unprotected nitrogen atom of pyrrole apparently plays an important role in this selective mono-reduction. PMID:27581630

  5. Platelet activating factor antagonist design. 2. X-ray structure of dimethyl 2,3,4,5-tetrahydro-5 beta-(3,4-methylenedioxyphenyl)-2-oxo-3 beta-(3,4,5-trimethoxybenzoyl)-3 alpha,4 alpha-furandicarboxylate.

    PubMed

    Peterson, J R; Do, H D; Rogers, R D

    1989-07-15

    C25H24O12, Mr = 516.46, triclinic, P-1, a = 8.780 (3), b = 11.298 (4), c = 13.271 (6) A, alpha = 71.77 (4), beta = 70.31 (3), gamma = 72.66 (3) degrees, V = 1189 A3, Z = 2, Dx = 1.44 g cm-3, lambda (Mo K alpha) = 0.71073 A, mu = 0.74 cm-1, F(000) = 540, T = 293 K, final R = 0.046 for 2495 observed [Fo greater than or equal to 5 sigma (Fo)] reflections. The observed structure reveals a trans disposition for the methoxycarbonyl and aryl substituents at positions 4 and 5 of the heterocycle and a cis-3,4-bis(methoxycarbonyl) relationship. There is no crystallographically imposed symmetry. Several intermolecular van der Waals interactions occur in the cell lattice of this compound. PMID:2610989

  6. Ion channel regulation by phosphoinositides analyzed with VSPs—PI(4,5)P2 affinity, phosphoinositide selectivity, and PI(4,5)P2 pool accessibility

    PubMed Central

    Rjasanow, Alexandra; Leitner, Michael G.; Thallmair, Veronika; Halaszovich, Christian R.; Oliver, Dominik

    2015-01-01

    The activity of many proteins depends on the phosphoinositide (PI) content of the membrane. E.g., dynamic changes of the concentration of PI(4,5)P2 are cellular signals that regulate ion channels. The susceptibility of a channel to such dynamics depends on its affinity for PI(4,5)P2. Yet, measuring affinities for endogenous PIs has not been possible directly, but has relied largely on the response to soluble analogs, which may not quantitatively reflect binding to native lipids. Voltage-sensitive phosphatases (VSPs) turn over PI(4,5)P2 to PI(4)P when activated by depolarization. In combination with voltage-clamp electrophysiology VSPs are useful tools for rapid and reversible depletion of PI(4,5)P2. Because cellular PI(4,5)P2 is resynthesized rapidly, steady state PI(4,5)P2 changes with the degree of VSP activation and thus depends on membrane potential. Here we show that titration of endogenous PI(4,5)P2 with Ci-VSP allows for the quantification of relative PI(4,5)P2 affinities of ion channels. The sensitivity of inward rectifier and voltage-gated K+ channels to Ci-VSP allowed for comparison of PI(4,5)P2 affinities within and across channel subfamilies and detected changes of affinity in mutant channels. The results also reveal that VSPs are useful only for PI effectors with high binding specificity among PI isoforms, because PI(4,5)P2 depletion occurs at constant overall PI level. Thus, Kir6.2, a channel activated by PI(4,5)P2 and PI(4)P was insensitive to VSP. Surprisingly, despite comparable PI(4,5)P2 affinity as determined by Ci-VSP, the Kv7 and Kir channel families strongly differed in their sensitivity to receptor-mediated depletion of PI(4,5)P2. While Kv7 members were highly sensitive to activation of PLC by Gq-coupled receptors, Kir channels were insensitive even when PI(4,5)P2 affinity was lowered by mutation. We hypothesize that different channels may be associated with distinct pools of PI(4,5)P2 that differ in their accessibility to PLC and VSPs. PMID

  7. 40 CFR 721.5280 - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine, diazotized 4,4â²-cyclohexylidenebis and m... Specific Chemical Substances § 721.5280 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with... 2,7-naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized...

  8. 40 CFR 721.5280 - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine, diazotized 4,4â²-cyclohexylidenebis and m... Specific Chemical Substances § 721.5280 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with... 2,7-naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized...

  9. Effect of molecular mass on supramolecular organisation of poly(4,4''-dioctyl-2,2':5',2''-terthiophene).

    PubMed

    Jaroch, Tomasz; Knor, Marek; Nowakowski, Robert; Zagórska, Małgorzata; Proń, Adam

    2008-10-28

    The effect of the chain length on the type and extent of the 2D supramolecular organization in poly(4,4''-dioctyl-2,2':5',2''-terthiophene) (PDOTT) monomolecular layers deposited on highly oriented pyrolytic graphite (HOPG) is studied by scanning tunneling microscopy (STM) and analyzed in terms of molecular modeling. The strictly monodispersed fractions of increasing molecular mass used in this study were obtained by chromatographic fractionation of the crude product of 4,4''-dioctyl-2,2':5',2''-terthiophene oxidative polymerization. STM investigations of PDOTT layers, deposited on HOPG from poly- and monodispersed fractions, show that polydispersity can be considered as a key factor seriously limiting supramolecular ordering. This is a consequence of significant differences in the type of supramolecular order observed for molecules of different chain length. It has been demonstrated that shorter molecules (consisting of 6 and 9 thiophene units) form well-defined two-dimensional islands, while the interactions between longer molecules (consisting of 12 and 15 thiophene units) become anisotropic. Consequently, for higher molecular mass fractions, the supramolecular organization is one-dimensional and consists of more or less separated rows of ordered macromolecules. In this case an increase of the chain length leads to amplification of the intermolecular interactions proceeding via interdigitation of the alkyl substituents of adjacent molecules. Polydispersed fractions show much less ordered organization because of the incompatibility of the supramolecular structures of molecules of different molecular masses. This finding is of crucial importance for the application of polythiophene derivatives in organic and molecular electronics since ordered supramolecular organization constitutes the condition sine qua non of good electrical transport properties. PMID:18846309

  10. K4[Pt2(H2P2O5)4]•2H2O

    NASA Astrophysics Data System (ADS)

    Villars, P.; Cenzual, K.; Gladyshevskii, R.; Shcherban, O.; Dubenskyy, V.; Kuprysyuk, V.; Savysyuk, I.; Zaremba, R.

    This document is part of Subvolume A11 'Structure Types. Part 11: Space Groups (135) P42/mbc - (123) P4/mmm' of Volume 43 'Crystal Structures of Inorganic Compounds' of Landolt-Börnstein - Group III 'Condensed Matter'.

  11. 3-(4-Meth-oxy-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan; Suo, Jin-Long; Jian, Fang-Fang

    2010-01-01

    In the title mol-ecule, C(17)H(18)O(5), which was prepared by the reaction of (R)-1,5-dioxaspiro-[5.5]undecane-2,4-dione and 4-meth-oxy-benzaldehyde with ethanol, the 1,3-dioxane ring is in a distorted envelope conformation with the spiro C atom forming the flap. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:21589023

  12. Platelet activating factor antagonist design: structure of methyl trans-5-(3,4-dimethoxyphenyl)-2,3,4,5-tetrahydro-2-oxo-4- furancarboxylate.

    PubMed

    Peterson, J R; Smillie, T J; Rogers, R D

    1989-02-15

    C14H16O6, Mr = 280.28, monoclinic, P2(1)/c, a = 6.070 (2), b = 9.526 (5), c = 22.418 (5) A, beta = 94.32 (2) degrees, V = 1293 A3, Z = 4, Dx = 1.44 g cm-3, lambda(Mo K alpha) = 0.71073 A, mu = 0.71 cm-1, F(000) = 592, T = 293 K, final R = 0.043 for 1400 observed [F0 greater than or equal to 5 sigma(F0)] reflections. The observed structure confirms a trans stereorelationship for the two substituents and an envelope conformation for the lactone ring. There is no crystallographically imposed symmetry. An analysis of the closest contacts in the cell lattice reveals two types of intermolecular interactions for this compound. PMID:2610971

  13. Phase Behavior and Dynamics of the Liquid Crystal 4'-butyl-4-(2-methylbutoxy)azoxybenzene (4ABO5*).

    PubMed

    Juszyńska-Gałązka, E; Gałązka, M; Massalska-Arodź, M; Bąk, A; Chłędowska, K; Tomczyk, W

    2014-12-26

    The results of dielectric relaxation spectroscopy and polarizing microscope observation of the 4'-butyl-4-(2-methylbutoxy)azoxybenzene (abbreviated as 4ABO5*) are presented. Numerical analysis of the dielectric spectra results points to complex dynamics of 4ABO5* molecules in isotropic, cholesteric, and crystalline phases. Two well-separated maxima on the imaginary part of dielectric permittivity and the third low frequency relaxation process, hidden in the conductivity region, were detected and described in cholesteric and crystalline phases. Temperature dependence of mean relaxation times characterizing flip-flop motions and rotation around long axes, observed in all phases, is of the Arrhenius type. PMID:25429851

  14. 5-(4-Hy-droxy-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

    The title compound, C(13)H(12)O(5), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 4-hy-droxy-benz-alde-hyde in ethanol. The 1,3-dioxane ring is in a distorted boat conformation. In the crystal, inversion dimers linked by pairs of O-H⋯O hydrogen bonds generate R(2) (2)(20) rings. PMID:21588666

  15. Scintillation properties of Eu2+-doped KBa2I5 and K2BaI4

    DOE PAGESBeta

    Stand, L.; Zhuravleva, M.; Chakoumakos, Bryan C.; Johnson, J.; Lindsey, Adam; Melcher, Charles L.

    2015-09-25

    We report two new ternary metal halide scintillators, KBa2I5 and K2BaI4, activated with divalent europium. Single crystal X-ray diffraction measurements confirmed that KBa2I5 has a monoclinic structure (P21/c) and that K2BaI4 has a rhombohedral structure (R3c). Differential scanning calorimetry showed singular melting and crystallization points, making these compounds viable candidates for melt growth. We grew 13 mm diameter single crystals of KBa2I5:Eu2+ and K2BaI4:Eu2+ in evacuated quartz ampoules via the vertical Bridgman technique. The optimal Eu2+ concentration was 4% for KBa2I5 and 7% for K2BaI4. The X-ray excited emissions at 444 nm for KBa2I5:Eu 4% and 448 nm for K2BaI4:Eumore » 7% arise from the 5d-4f radiative transition in Eu2+. KBa2I5:Eu 4% has a light yield of 90,000 photons/MeV, with an energy resolution of 2.4% and K2BaI4:Eu 7% has a light yield of 63,000 ph/MeV, with an energy resolution of 2.9% at 662 keV. Both crystals have an excellent proportional response to a wide range of gamma-ray energies.« less

  16. n-3 polyunsaturated fatty acids suppress CD4(+) T cell proliferation by altering phosphatidylinositol-(4,5)-bisphosphate [PI(4,5)P2] organization.

    PubMed

    Hou, Tim Y; Barhoumi, Rola; Fan, Yang-Yi; Rivera, Gonzalo M; Hannoush, Rami N; McMurray, David N; Chapkin, Robert S

    2016-01-01

    The mechanisms by which n-3 polyunsaturated fatty acids (n-3 PUFA), abundant in fish oil, exert their anti-inflammatory effects have not been rigorously defined. We have previously demonstrated that n-3 PUFA decrease the amount of phosphatidylinositol-(4,5)-bisphosphate, [PI(4,5)P2], in CD4(+) T cells, leading to suppressed actin remodeling upon activation. Since discrete pools of PI(4,5)P2 exist in the plasma membrane, we determined whether n-3 PUFA modulate spatial organization of PI(4,5)P2 relative to raft and non-raft domains. We used Förster resonance energy transfer (FRET) to demonstrate that lipid raft mesodomains in the plasma membrane of CD4(+) T cells enriched in n-3 PUFA display increased co-clustering of Lck(N10) and LAT(ΔCP), markers of lipid rafts. CD4(+) T cells enriched in n-3 PUFA also exhibited a depleted plasma membrane non-raft PI(4,5)P2 pool as detected by decreased co-clustering of Src(N15), a non-raft marker, and PH(PLC-δ), a PI(4,5)P2 reporter. Incubation with exogenous PI(4,5)P2 rescued the effects on the non-raft PI(4,5)P2 pool, and reversed the suppression of T cell proliferation in CD4(+) T cells enriched with n-3 PUFA. Furthermore, CD4(+) T cells isolated from mice fed a 4% docosahexaenoic acid (DHA)-enriched diet exhibited a decrease in the non-raft pool of PI(4,5)P2, and exogenous PI(4,5)P2 reversed the suppression of T cell proliferation. Finally, these effects were not due to changes to post-translational lipidation, since n-3 PUFA did not alter the palmitoylation status of signaling proteins. These data demonstrate that n-3 PUFA suppress T cell proliferation by altering plasma membrane topography and the spatial organization of PI(4,5)P2. PMID:26476105

  17. Quenching rate constants for reactions of Ar(4p'[1/2]0, 4p[1/2]0, 4p[3/2]2, and 4p[5/2]2) atoms with 22 reagent gases

    NASA Astrophysics Data System (ADS)

    Sadeghi, N.; Setser, D. W.; Francis, A.; Czarnetzki, U.; Döbele, H. F.

    2001-08-01

    The total quenching rate constants of argon atoms in the 4p'[1/2]0, 4p[1/2]0, 4p[3/2]2, and 4p[5/2]2 states (2p1, 2p5, 2p6, and 2p8, respectively, in the Paschen numbering system) by rare gases, H2, D2, N2, CO, NO, O2, F2, Cl2, CO2, NO2, CH4, C2H2, C2H4, C2H6, CF4, CHF3, and SF6 have been determined at room temperature. These four excited states of argon (energy 13.09-13.48 eV) were selectively prepared by two-photon excitation from the ground state using VUV (184-190 nm range) laser pulses. The total quenching rates were deduced from the pressure dependence of the decay times of the excited-state atoms, measured by observing their fluorescence emission intensities in the presence of added reagents. The quenching constants increase from values of ≅0.01×10-10 cm3 atom-1 s-1 for Ne, to ≅0.1×10-10 cm3 atom-1 s-1 for He and Ar, and to very large values, (5-15)×10-10 cm3 atom-1 s-1, for most polyatomic molecules, F2, Cl2, and O2. The quenching mechanisms of the Ar(4p,4p') atoms are briefly discussed and compared to the reactions of the Ar(4s,4s') metastable and resonance state atoms, 11.55-11.83 eV, which can serve as a reference.

  18. On the P- T- fO 2 stability of Fe4O5, Fe5O6 and Fe4O5-rich solid solutions

    NASA Astrophysics Data System (ADS)

    Myhill, Robert; Ojwang, Dickson O.; Ziberna, Luca; Frost, Daniel J.; Ballaran, Tiziana Boffa; Miyajima, Nobuyoshi

    2016-05-01

    The high-pressure phases Fe4O5 and Fe5O6 have recently been added to the list of known iron oxides. As mixed-valence phases, it has been suggested that they could form in the Earth's mantle once the dominant minerals become saturated in ferric iron. The possibility that Fe4O5 could exist in the mantle is also supported by the fact that it forms extensive solid solutions with both Mg2+ and Cr3+. In this study, we present the results of high-pressure and high-temperature multi-anvil experiments performed between 5 and 24 GPa at 1000-1400 °C aimed at constraining the stability field of the Fe4O5 phase. We combine these results with published phase equilibria, equation of state and Fe-Mg partitioning data to estimate the thermodynamic properties of Fe4O5, Fe5O6 and the (Mg,Fe)2Fe2O5 solid solution. Using our thermodynamic model, the oxygen fugacity at which the high-pressure iron oxides become stable is calculated and the redox stability of (Mg,Fe)2Fe2O5 in an assemblage of olivine and pyroxene is calculated as a function of the bulk Fe/(Fe + Mg) ratio. Fe4O5 and (Mg,Fe)2Fe2O5 are stable at oxygen fugacities higher than the diamond stability field and are, therefore, unlikely to be found as inclusions in diamonds. The stability field of Fe5O6, on the other hand, extends to oxygen fugacities compatible with diamond formation. Using the Mg-Fe solid solution model, we show that Fe4O5-structured phases would be restricted to aluminium-poor environments in the mantle such as dunites or silica-iron oxide-rich sediments transported into the mantle via subduction.

  19. Synthesis of 2-(methylsulfonyl)-5-(4-(methylsulfonyl) phenyl)-4-phenyl-1H-[5-(14) C]imidazole, a selective COX-2 inhibitor, via asymmetrical benzoins.

    PubMed

    Shirvani, Gholamhossein; Shockravi, Abbas; Amini, Mohsen; Saemian, Nader

    2016-04-01

    4,5-Diarylimidazoles labeled with carbon-14 in the 5-position of the imidazole ring were prepared as a part of three-step sequence from 2-hydroxy-1-(4-(methylthio)phenyl)-2-phenyl[1-(14) C]ethanone as a key synthetic intermediate which has been synthesized from potassium [(14) C]cyanide. PMID:26916231

  20. Dechlorination of pentachlorophenol, 2,4-dichlorophenoxyacetic acid and 2,4,5-trichlorophenoxyacetic acid in anaerobic freshwater sediments

    SciTech Connect

    Bryant, F.O.; Rogers, J.E.

    1990-02-01

    Pentachlorophenol, 2,4-dichlorophenoxyacetic acid and 2,4,5-trichlorophenoxyacetic acid were transformed by microbial reductive dechlorination in freshwater, anaerobic sediments from such diverse locations as Georgia, Florida, New York and the Soviet Union. The reductive dechlorination process involves removal of a chlorine and replacement with a hydrogen. Sediments previously adapted to dechlorinate dichlorophenols were found to mediate dechlorination at much faster rates than unadapted sediments. Pentachlorophenol dechlorination in dichlorophenol-adapted sediments generated tetra-, tri-, di-, and monochlorophenol and phenol. Concentrations of pentachlorophenol, 2,4-dichlorophenoxyacetic acid and 2,4,5-trichlorophenoxyacetic acid up to 100 ppm were dechlorinated by adapted sediments. Reductive dechlorination of PCP, 2,4-D, and 2,4,5-T was region specific for chlorine removal as determined by the dichlorophenol isomer used to adapt the sediment. Sediment adapted to 2,4-dichlorophenol preferentially removed chlorines from the ortho position; whereas sediment adapted to 3,4-dichlorophenol preferentially removed chlorines from the para position.

  1. STS-109 Mission Highlights Resource Tape. Part 2 of 4; Flight Days 4 & 5

    NASA Technical Reports Server (NTRS)

    2002-01-01

    This video, Part 2 of 4, shows the activities of the STS-109 crew (Scott Altman, Commander; Duane Carey, Pilot; John Grunsfeld, Payload Commander; Nancy Currie, James Newman, Richard Linnehan, Michael Massimino, Mission Specialists) during flight days 4 and 5. The activities from other flights days can be seen on 'STS-109 Mission Highlights Resource Tape' Part 1 of 4 (internal ID 2002139471), 'STS-109 Mission Highlights Resource Tape' Part 3 of 4 (internal ID 2002139476), and 'STS-109 Mission Highlights Resource Tape' Part 4 of 4 (internal ID 2002137577). The primary activities during these days were EVAs (extravehicular activities) to replace two solar arrays on the HST (Hubble Space Telescope). Footage from flight day 4 records an EVA by Grunsfeld and Linnehan, including their exit from Columbia's payload bay airlock, their stowing of the old HST starboard rigid array on the rigid array carrier in Columbia's payload bay, their attachment of the new array on HST, the installation of a new starboard diode box, and the unfolding of the new array. The pistol grip space tool used to fasten the old array in its new location is shown in use. The video also includes several shots of the HST with Earth in the background. On flight day 5 Newman and Massimino conduct an EVA to change the port side array and diode box on HST. This EVA is very similar to the one on flight day 4, and is covered similarly in the video. A hand operated ratchet is shown in use. In addition to a repeat of the previous tasks, the astronauts change HST's reaction wheel assembly, and because they are ahead of schedule, install installation and lubricate an instrument door on the telescope. The Earth views include a view of Egypt and Israel, with the Nile River, Red Sea, and Mediterranean Sea.

  2. Crystal structure of 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4 H-chromene-3-carbonitrile hemihydrate

    NASA Astrophysics Data System (ADS)

    Sharma, N.; Banerjee, B.; Brahmachari, G.; Kant, R.; Gupta, V. K.

    2015-12-01

    The title compound, 2-amino-7,7-dimethyl-5-oxo-4-(pyridin-4-yl)-5,6,7,8-tetrahydro-4 Hchromene-3-carbonitrile was synthesized by multicomponent reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure was determined by X-ray structure analysis. The crystals are monoclinic, sp. gr. C2/ c, a = 22.010(6), b = 11.0364(10), c = 17.147(4) Å, β = 130.37(4)°, Z = 8, R = 0.0433 for 2377 observed reflections.

  3. Natural 4-hydroxy-2,5-dimethyl-3(2H)-furanone (Furaneol®).

    PubMed

    Schwab, Wilfried

    2013-01-01

    4-Hydroxy-2,5-dimethyl-3(2H)-furanone (HDMF, furaneol®) and its methyl ether 2,5-dimethyl-4-methoxy-3(2H)-furanone (DMMF) are import aroma chemicals and are considered key flavor compounds in many fruit. Due to their attractive sensory properties they are highly appreciated by the food industry. In fruits 2,5-dimethyl-3(2H)-furanones are synthesized by a series of enzymatic steps whereas HDMF is also a product of the Maillard reaction. Numerous methods for the synthetic preparation of these compounds have been published and are applied by industry, but for the development of a biotechnological process the knowledge and availability of biosynthetic enzymes are required. During the last years substantial progress has been made in the elucidation of the biological pathway leading to HDMF and DMMF. This review summarizes the latest advances in this field. PMID:23765232

  4. 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.

  5. 4 CFR 2.5 - Prohibited personnel practices.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... under section 717 of the Civil Rights Act of 1964 (42 U.S.C. 2000 e-16); (2) On the basis of age, as... evaluation of the work performance, ability, aptitude, or general qualifications of such individual, or (2.... GAO employees shall not deceive or willfully obstruct any person with respect to such person's...

  6. SUZUKI-MIYAURA COUPLING REACTIONS OF 3,5-DICHLORO-1,2,4-THIADIAZOLE

    PubMed Central

    Farahat, Abdelbasset A.; Boykin, David W.

    2014-01-01

    3,5-Dichloro-1,2,4-thiadiazole was allowed to react with different arylboronic acids under different Suzuki-Miyaura coupling conditions: at room temperature 5-aryl-3-chloro-1,2,4-thiadiazoles were obtained and at toluene reflux temperature the products were 3,5-diaryl-1,2,4-thiadiazoles. Sequential coupling reactions lead to 3,5-diaryl-1,2,4-thiadiazoles with non-identical aryl groups. The structure of 3-methoxy-5-(4-methoxyphenyl)-1,2,4-thiadiazole was established from X-ray crystallographic data. PMID:24644388

  7. 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.

  8. DISTRIBUTION OF 2,4,5-TRICHLOROPHENOXYACETIC ACID IN THE MOUSE FETUS

    EPA Science Inventory

    The herbicide 2,4,5-trichlorophenoxyacetic acid (2,4,5-T) readily crosses the placenta in the mouse on gestational day 13. Concentrations of 2,4,5-T in maternal tissues and fetuses were obvious at 30 min., highest at 8 h, diminished by 24 h and almost entirely eliminated by 48 h....

  9. Structural, spectroscopic and theoretical studies of the 2:2 complex of 5,5'-dibromo-2,2'-biphenol with 1,5,7-triazabicyclo[4.4.0]dec-5-ene

    NASA Astrophysics Data System (ADS)

    Wojciechowski, G.; Brzezinski, B.; Naumov, P.; Chantrapromma, S.; Ibrahim, A. R.; Fun, H.-K.; Ng, S. W.

    2001-12-01

    In the crystal of the 2:2 complex of 1,5,7-triazabicyclo[4.4.0]dec-5-ene with 5,5'-dibromo-2,2'-biphenol a cooperative inter-intra-molecular hydrogen-bonded system is formed. The intermolecular hydrogen bonds are relatively long [2.708(6) and 2.895(7)] and do not show large proton polarizability. The intramolecular OHO - hydrogen bond is relatively short [2.489(6)]. The structure of the complex is very well reflected in its FT-IR spectrum in the solid. On the basis of the FT-IR and 1H NMR studies of the complex in chloroform and in acetonitrile a structure different than in the solid is proposed. DFT structures of both isolated ions in their ground electronic states at the B3LYP/6-31++G(d,p) level are employed to follow the effects of the hydrogen bonding on the intrinsic ionic structures.

  10. PROCEEDINGS: 1993 SO2 CONTROL SYMPOSIUM - VOLUME 2. SESSIONS 4A, 4B, AND 5A

    EPA Science Inventory

    The report documents more than 100 presentations at the 1993 SO2 Control Symposium in Boston, MA, August 24-27, 1993. The presentations covered a wide range of topics: industry's strategies for dealing with Clean Air Act Amendments of 1990, including Phase I strategies, the emiss...

  11. Energetic derivatives of 5-(5-amino-2H-1,2,3-triazol-4-yl)-1H-tetrazole.

    PubMed

    Izsák, Dániel; Klapötke, Thomas M; Pflüger, Carolin

    2015-10-21

    This study presents the preparation of the novel nitrogen-rich compound 5-(5-amino-2H-1,2,3-triazol-4-yl)-1H-tetrazole (5) from commercially available chemicals in a five step synthesis. The more energetic derivatives with azido (6) and nitro (7) groups, as well as a diazene bridge (8) were also successfully prepared. The energetic compounds were comprehensively characterized by various means, including vibrational (IR, Raman) and multinuclear ((1)H, (13)C, (14)N, (15)N) NMR spectroscopy, mass spectrometry and differential thermal analysis. The sensitivities towards important outer stimuli (impact, friction, electrostatic discharge) were determined according to BAM standards. The enthalpies of formation were calculated on the CBS-4M level of theory, revealing highly endothermic values, and were utilized to calculate the detonation parameters using EPXLO5 (6.02). PMID:26361356

  12. N-(2-alkylaminoethyl)-4-(1,2,4-oxadiazol-5-yl)piperazine-1-carboxamides as highly potent smoothened antagonists.

    PubMed

    Muraglia, Ester; Ontoria, Jesus M; Branca, Danila; Dessole, Gabriella; Bresciani, Alberto; Fonsi, Massimiliano; Giuliano, Claudio; Llauger Bufi, Laura; Monteagudo, Edith; Palumbi, Maria Cecilia; Torrisi, Caterina; Rowley, Michael; Steinkühler, Christian; Jones, Philip

    2011-09-15

    Smoothened (Smo) antagonists are emerging as new therapies for the treatment of neoplasias with aberrantly reactivated hedgehog (Hh) signaling pathway. A novel series of 4-[3-(quinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazinyl ureas as smoothened antagonists was recently described, herein the series has been further optimized through the incorporation of a basic amine into the urea. This development resulted in identification of some exceptionally potent smoothened antagonists with low serum shifts, however, reductive ring opening on the 1,2,4-oxadiazole in rats limits the applicability of these compounds in in vivo studies. PMID:21802943

  13. Transformations of the molecular complex of hydroiodide of 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene and 5,5‧-dibromo-2,2‧-biphenol between crystal and solutions

    NASA Astrophysics Data System (ADS)

    Wojciechowski, Grzegorz; Ratajczak-Sitarz, Małgorzata; Katrusiak, Andrzej; Brzezinski, Bogumil

    2005-05-01

    A complex of 5,5'-dibromo-2,2'-biphenol with 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene hydroiodide has been studied by X-ray diffraction, FT-IR, and 1HNMR spectroscopy. In the crystal structure, the iodide anion is hydrogen-bonded to the MTBDH + cation and to two hydroxyl groups of two 5,5'-dibromo-2,2'-biphenol molecules. In chloroform and acetonitrile the structure of the complex assumes a new structure due to almost complete dissociation of the protonated MTBD molecule. In chloroform the MTBDH + cation is hydrogen bonded to 5,5'-dibromo-2,2'-biphenol whereas in acetonitrile it is free and solvated by the solvent. In both cases the 5,5'-dibromo-2,2'-biphenol molecule is hydrogen bonded to the iodide anion. In chloroform the iodide ion interacts strongly with the solvent.

  14. 5-HT4 and 5-HT2 receptors antagonistically influence gap junctional coupling between rat auricular myocytes.

    PubMed

    Derangeon, Mickaël; Bozon, Véronique; Defamie, Norah; Peineau, Nicolas; Bourmeyster, Nicolas; Sarrouilhe, Denis; Argibay, Jorge A; Hervé, Jean-Claude

    2010-01-01

    5-hydroxytryptamine-4 (5-HT(4)) receptors have been proposed to contribute to the generation of atrial fibrillation in human atrial myocytes, but it is unclear if these receptors are present in the hearts of small laboratory animals (e.g. rat). In this study, we examined presence and functionality of 5-HT(4) receptors in auricular myocytes of newborn rats and their possible involvement in regulation of gap junctional intercellular communication (GJIC, responsible for the cell-to-cell propagation of the cardiac excitation). Western-blotting assays showed that 5-HT(4) receptors were present and real-time RT-PCR analysis revealed that 5-HT(4b) was the predominant isoform. Serotonin (1 microM) significantly reduced cAMP concentration unless a selective 5-HT(4) inhibitor (GR113808 or ML10375, both 1 microM) was present. Serotonin also reduced the amplitude of L-type calcium currents and influenced the strength of GJIC without modifying the phosphorylation profiles of the different channel-forming proteins or connexins (Cxs), namely Cx40, Cx43 and Cx45. GJIC was markedly increased when serotonin exposure occurred in presence of a 5-HT(4) inhibitor but strongly reduced when 5-HT(2A) and 5-HT(2B) receptors were inhibited, showing that activation of these receptors antagonistically regulated GJIC. The serotoninergic response was completely abolished when 5-HT(4), 5-HT(2A) and 5-HT(2B) were simultaneously inhibited. A 24 h serotonin exposure strongly reduced Cx40 expression whereas Cx45 was less affected and Cx43 still less. In conclusion, this study revealed that 5-HT(4) (mainly 5-HT(4b)), 5-HT(2A) and 5-HT(2B) receptors coexisted in auricular myocytes of newborn rat, that 5-HT(4) activation reduced cAMP concentration, I(Ca)(L) and intercellular coupling whereas 5-HT(2A) or 5-HT(2B) activation conversely enhanced GJIC. PMID:19615378

  15. Natural selection for 2,4,5-trichlorophenoxyacetic acid mineralizing bacteria in agent orange contaminated soil.

    PubMed

    Rice, J F; Menn, F M; Hay, A G; Sanseverino, J; Sayler, G S

    2005-12-01

    Agent Orange contaminated soils were utilized in direct enrichment culture studies to isolate 2,4,5-trichlorophenoxyacetic acid (2,4,5-T) and 2,4-dichlorophenoxyacetic acid (2,4-D) mineralizing bacteria. Two bacterial cultures able to grow at the expense of 2,4,5-T and/or 2,4-D were isolated. The 2,4,5-T degrading culture was a mixed culture containing two bacteria, Burkholderia species strain JR7B2 and Burkholderia species strain JR7B3. JR7B3 was able to metabolize 2,4,5-T as the sole source of carbon and energy, and demonstrated the ability to affect metabolism of 2,4-D to a lesser degree. Strain JR7B3 was able to mineralize 2,4,5-T in pure culture and utilized 2,4,5-T in the presence of 0.01% yeast extract. Subsequent characterization of the 2,4-D degrading culture showed that one bacterium, Burkholderia species strain JRB1, was able to utilize 2,4-D as a sole carbon and energy source in pure culture. Polymerase chain reaction (PCR) experiments utilizing known genetic sequences from other 2,4-D and 2,4,5-T degrading bacteria demonstrated that these organisms contain gene sequences similar to tfdA, B, C, E, and R (Strain JRB1) and the tftA, C, and E genes (Strain JR7B3). Expression analysis confirmed that tftA, C, and E and tfdA, B, and C were transcribed during 2,4,5-T and 2,4-D dependent growth, respectively. The results indicate a strong selective pressure for 2,4,5-T utilizing strains under field condition. PMID:15865343

  16. Sac2/INPP5F is an inositol 4-phosphatase that functions in the endocytic pathway

    PubMed Central

    Nakatsu, Fubito; Messa, Mirko; Nández, Ramiro; Czapla, Heather; Zou, Yixiao; Strittmatter, Stephen M.

    2015-01-01

    The recruitment of inositol phosphatases to endocytic membranes mediates dephosphorylation of PI(4,5)P2, a phosphoinositide concentrated in the plasma membrane, and prevents its accumulation on endosomes. The importance of the conversion of PI(4,5)P2 to PtdIns during endocytosis is demonstrated by the presence of both a 5-phosphatase and a 4-phosphatase (Sac domain) module in the synaptojanins, endocytic PI(4,5)P2 phosphatases conserved from yeast to humans and the only PI(4,5)P2 phosphatases in yeast. OCRL, another 5-phosphatase that couples endocytosis to PI(4,5)P2 dephosphorylation, lacks a Sac domain. Here we show that Sac2/INPP5F is a PI4P phosphatase that colocalizes with OCRL on endocytic membranes, including vesicles formed by clathrin-mediated endocytosis, macropinosomes, and Rab5 endosomes. An OCRL–Sac2/INPP5F interaction could be demonstrated by coimmunoprecipitation and was potentiated by Rab5, whose activity is required to recruit Sac2/INPP5F to endosomes. Sac2/INPP5F and OCRL may cooperate in the sequential dephosphorylation of PI(4,5)P2 at the 5 and 4 position of inositol in a partnership that mimics that of the two phosphatase modules of synaptojanin. PMID:25869668

  17. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  18. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  19. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  20. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  1. 40 CFR 721.4468 - 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 1H-Imidazole, 2-ethyl-4,5-dihydro-4... Specific Chemical Substances § 721.4468 1H-Imidazole, 2-ethyl-4,5-dihydro-4-methyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  2. Synergistic effect of 2,2',4,4',5,5'-hexachlorobiphenyl and 2,3,7,8-tetrachlorodibenzo-p-dioxin on hepatic porphyrin levels in the rat.

    PubMed Central

    van Birgelen, A P; Fase, K M; van der Kolk, J; Poiger, H; Brouwer, A; Seinen, W; van den Berg, M

    1996-01-01

    We studied the effect of polychlorinated biphenyls (PCBs) on hepatic porphyrin accumulation in female Sprague-Dawley rats by feeding them diets containing 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD), 2,2',4,4',5,5'-hexachlorobiphenyl (PCB 153), 2,3,3',4,4',5-hexachlorobiphenyl (PCB 156), 3,3',4,4',5-pentachlorobiphenyl (PCB 126), or combinations of the single PCB congeners with TCDD for 13 weeks. A dose-dependent increase in hepatic porphyrin accumulation occurred after TCDD, PCB 126, or PCB 156 administration, reaching maximal levels of about twice control values. The lowest dose levels for which a significant increase in hepatic porphyrin accumulation was found were 0.7 microgram TCDD/kg diet, 50 micrograms PCB 126/kg diet, or 6 mg PCB 156/kg diet. These doses are equivalent to 47 ng TCDD/kg/day, 3.2 micrograms PCB 126/kg/day, and 365 micrograms PCB 156/kg/day. Relative potencies for hepatic porphyrin accumulation, using TCDD as a reference, ranged from 0.015 to 0.06 for PCB 126 and from 0.0001 to 0.0003 for PCB 156. CYP1A2 activities significantly correlated with hepatic porphyrin levels, with coefficients of 0.629, 0.483, or 0.808 for TCDD, PCB 126, or PCB 156, respectively. Administration of PCB 153 alone did not result in hepatic porphyrin accumulation. Co-administration of PCB 153 and TCDD revealed a strong synergistic effect on porphyrin accumulation (about 800 times control levels). This synergistic effect was significant in rats fed diets containing any combination of PCB 153 with TCDD. Uroporphyrin III and heptacarboxylic porphyrin were accumulated in porphyrinogenic livers. These results suggest that TCDD induction of CYP1A2 may be involved, leading to oxidation of uroporphyrinogen III to uroporphyrin III, in combination with an increase in delta-aminolevulinic acid synthetase induced by PCB 153. Under porphyrinogenic conditions, an inhibitor of CYP1A2 activity may also be formed. The interactive effects on porphyrin accumulation after co

  3. Vapor pressure and viscosity of 1,1,1,5,5,5-hexafluoro-2,4-pentanedione

    SciTech Connect

    George, M.A.; Young, K.M.; Robertson, E.A. III; Beck, S.E.; Voloshin, G.

    1998-01-01

    1,1,1,5,5,5-Hexafluoro-2,4-pentanedione (H{sup +}hfac) is a potential vapor-phase cleaning agent for removing trace transition metals from silicon wafer surfaces and for in situ removal of spurious bulk copper in Cu CVD chamber cleaning applications. The viscosity and vapor pressure of the reactive chelating ligand, H{sup +}hfac have been determined. The viscosity of liquid H{sup +}hfac was determined to be (1.39 {+-} 0.19) {times} 10{sup {minus}3} Pa{center_dot}s at 24 C and (8.35 {+-} 0.25) {times} 10{sup {minus}4} Pa{center_dot}s at 35 C. The vapor pressure of H{sup +}hfac was found to range from 4 kPa at 0 C to 49.5 kPa at 57 C. The viscosity was measured using a capillary tube viscometer, and the vapor pressure was measured using a mass transfer gas saturation apparatus. These methods were employed because conventional methodologies would have produced unreliable data due to the formation of the tetrol hydrate of H{sup +}hfac inside the apparatus and potentially exposed laboratory personnel to hazardous working conditions.

  4. 2,5-Di-(tert-butyl)-1,4-benzohydroquinone mobilizes inositol 1,4,5-trisphosphate-sensitive and -insensitive Ca2+ stores.

    PubMed

    Oldershaw, K A; Taylor, C W

    1990-11-12

    In permeabilized rat hepatocytes a maximal concentration (25 microM) of 2,5-di-(tert-butyl)-1,4-benzohydroquineone (tBuBHQ) mobilized 70% of sequestere Ca2+ and a half-maximal effect was produced by 1.7 microM tBuBHQ. Inositol 1,4,5-trisphosphate (Ins(1,4,5)P3) stimulated release of about 40% of the intracellular Ca2+ stores. Combined applications of a range of tBuBHQ concentrations with a maximal concentration of Ins(1,4,5)P3 demonstrated that tBuBHQ has slight selectivity for the Ca2+ transport process of the Ins(1,4,5)P3-sensitive stores. We conclude that the Ins(1,4,5)P3-sensitive stores are a subset of those sensitive to tBuBHQ and that the latter is therefore unlikely to prove useful as a tool to discriminate Ins(1,4,5)P3-sensitive and -insensitive Ca2+ stores though it may provide opportunities to design more selective agents. PMID:2253774

  5. 2,4-Dichlorophenoxyacetic acid (2,4-D)- and 2,4,5-trichlorophenoxyacetic acid (2,4,5-T)-degrading gene cluster in the soybean root-nodulating bacterium Bradyrhizobium elkanii USDA94.

    PubMed

    Hayashi, Shohei; Sano, Tomoki; Suyama, Kousuke; Itoh, Kazuhito

    2016-01-01

    Herbicides 2,4-dichlorophenoxyacetic acid (2,4-D)- and 2,4,5-trichlorophenoxyacetic acid (2,4,5-T)-degrading Bradyrhizobium strains possess tfdAα and/or cadABC as degrading genes. It has been reported that root-nodulating bacteria belonging to Bradyrhizobium elkanii also have tfdAα and cadA like genes but lack the ability to degrade these herbicides and that the cadA genes in 2,4-D-degrading and non-degrading Bradyrhizobium are phylogenetically different. In this study, we identified cadRABCK in the genome of a type strain of soybean root-nodulating B. elkanii USDA94 and demonstrated that the strain could degrade the herbicides when cadABCK was forcibly expressed. cadABCK-cloned Escherichia coli also showed the degrading ability. Because co-spiked phenoxyacetic acid (PAA) could induce the degradation of 2,4-D in B. elkanii USDA94, the lack of degrading ability in this strain was supposed to be due to the low inducing potential of the herbicides for the degrading gene cluster. On the other hand, tfdAα from B. elkanii USDA94 showed little potential to degrade the herbicides, but it did for 4-chlorophenoxyacetic acid and PAA. The 2,4-D-degrading ability of the cad cluster and the inducing ability of PAA were confirmed by preparing cadA deletion mutant. This is the first study to demonstrate that the cad cluster in the typical root-nodulating bacterium indeed have the potential to degrade the herbicides, suggesting that degrading genes for anthropogenic compounds could be found in ordinary non-degrading bacteria. PMID:27296963

  6. Synthesis, structure and magnetic properties of new phosphates K 2Mn 0.5Ti 1.5(PO 4) 3 and K 2Co 0.5Ti 1.5(PO 4) 3 with the langbeinite structure

    NASA Astrophysics Data System (ADS)

    Ogorodnyk, Ivan V.; Zatovsky, Igor V.; Slobodyanik, Nikolay S.; Baumer, Vyacheslav N.; Shishkin, Oleg V.

    2006-11-01

    New complex phosphates of the general formula K 2M0.5Ti 1.5(PO 4) 3 ( M=Mn, Co) have been obtained from the melting mixture of KPO 3, K 4P 2O 7, TiO 2 and CoCO 3· mCo(OH) 2 or Mn(H 2PO 4) 2 by means of a flux technique. The synthesized phosphates have been characterized by the single-crystal X-ray diffraction and the FTIR-spectroscopy. The compounds crystallize in the cubic system with the space group P2 13 and cell parameters a=9.9030(14) Å for K 2Mn 0.5Ti 1.5(PO 4) 3 and a=9.8445(12) Å for K 2Co 0.5Ti 1.5(PO 4) 3. Both phosphates are isostructural with the langbeinite mineral and contain four formula unit K 2M0.5Ti 1.5(PO 4) 3 per unit cell. The structure can be described using [ M2(PO 4) 3] framework composed of two [ MO 6] octahedra interlinked via three [PO 4] tetrahedra. The Curie-Weiss-type behavior is observed in the magnetic susceptibility.

  7. X-ray studies of 2-amino-5-oxo-4-propyl-4,5-dihydropyrano[3,2- c]chromene-3-carbonitrile

    NASA Astrophysics Data System (ADS)

    Sharma, S.; Banerjee, B.; Brahmachari, G.; Kant, R.; Gupta, V. K.

    2015-11-01

    The carbonitrile compound, 2-amino-5-oxo-4-propyl-4,5-dihydropyrano[3,2- c]chromene-3-carbonitrile was synthesized, in 83% yield, by one-pot multicomponent reaction of butyraldehyde, malononitrile and 4-hydroxycoumarin using 10 mol% urea as an organo-catalyst at room temperature, and its crystal structure was determined by X-ray diffraction technique. The crystals are triclinic, a = 7.7379(5), b = 8.7520(6), c = 11.6589(5) Å, α = 96.668(4)°, β = 100.033(4)°, γ = 112.547(6)°, Z = 2, sp. gr. P. Both pyran rings in the molecule adopt a boat conformation. The crystal structure is stabilized by N-H···O and N-H···N hydrogen bonds.

  8. 40 CFR 721.5280 - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... Specific Chemical Substances § 721.5280 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with... 2,7-naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2,7-Naphthalenedisulfonic acid,...

  9. 40 CFR 721.5280 - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... Specific Chemical Substances § 721.5280 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with... 2,7-naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2,7-Naphthalenedisulfonic acid,...

  10. 40 CFR 721.5280 - 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... Specific Chemical Substances § 721.5280 2,7-Naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with... 2,7-naphthalenedisulfonic acid, 4-amino-5-hydroxy-, coupled with diazotized 4-butylbenzenamine... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2,7-Naphthalenedisulfonic acid,...

  11. Discriminative stimulus effects of 1-(2,5-dimethoxy-4-methylphenyl)-2-aminopropane in rhesus monkeys.

    PubMed

    Li, Jun-Xu; Rice, Kenner C; France, Charles P

    2008-02-01

    Discriminative stimulus effects of 1-(2,5-dimethoxy-4-methylphenyl)-2-aminopropane (DOM) and related drugs have been studied extensively in rodents, although the generality of those findings across species is not known. The goals of this study were to see whether monkeys could discriminate DOM and to characterize the DOM discriminative stimulus by studying a variety of drugs, including those with hallucinogenic activity in humans. Four rhesus monkeys discriminated between 0.32 mg/kg s.c. DOM and vehicle after an average of 116 (range = 85-166) sessions while responding under a fixed ratio 5 schedule of stimulus shock termination. Increasing doses of DOM occasioned increased responding on the drug lever with the training dose occasioning DOM-lever responding for up to 2 h. The serotonin (5-HT)(2A/2C) receptor antagonists ritanserin and ketanserin, the 5-HT(2A) receptor antagonist (+)2,3-dimethoxyphenyl-1-[2-(4-piperidine)-methanol] (MDL100907), and its (-)stereoisomer MDL100009 [(-)2,3-dimethoxyphenyl-1-[2-(4-piperidine)-methanol], but not haloperidol, completely blocked the discriminative stimulus effects of DOM. Quipazine as well as several drugs with hallucinogenic activity in humans, including (+)lysergic acid diethylamide, (-)DOM, and 2,5-dimethoxy-4-(n)-propylthiophenethylamine (2C-T-7), occasioned DOM-lever responding. The kappa-opioid receptor agonists U-50488 and salvinorin A (a hallucinogen) did not exert DOM-like effects and neither did ketamine, phencyclidine, amphetamine, methamphetamine, cocaine, morphine, yohimbine, fenfluramine, 8-hydroxy-2-(dipropylamino)tetralin hydrobromide (8-OH-DPAT), or (+/-)-2-(N-phenethyl-N-1'-propyl)amino-5-hydroxytetralin hydrochloride (N-0434). These data confirm in nonhuman primates a prominent role for 5-HT(2A) receptors in the discriminative stimulus effects of some drugs with hallucinogenic activity in humans. The failure of another drug with hallucinogenic activity (salvinorin A) to substitute for DOM indicates that

  12. Molecular Mechanisms of 2, 3′, 4, 4′, 5-Pentachlorobiphenyl-Induced Thyroid Dysfunction in FRTL-5 Cells

    PubMed Central

    Guo, Hongwei; Li, Wen; Tang, Jinmei; Xu, Bojin; Sun, Minne; Ding, Guoxian; Jiang, Lin; Cui, Dai; Zheng, Xuqin; Duan, Yu

    2015-01-01

    Polychlorinated biphenyls (PCBs) can severely interfere with multiple animals and human systems. To explore the molecular mechanisms underlying 2, 3′, 4, 4′, 5- pentachlorobiphenyl (PCB118)-induced thyroid dysfunction, Fischer rat thyroid cell line-5(FRTL-5) cells were treated with either different concentrations of PCB118 or dimethyl sulfoxide (DMSO). The effects of PCB118 on FRTL-5 cells viability and apoptosis were assessed by using a Cell Counting Kit-8 assay and apoptosis assays, respectively. Quantitative real-time polymerase chain reaction was used to quantify protein kinase B (Akt), Forkhead box protein O3a (FoxO3a), and sodium/iodide symporter (NIS) mRNA expression levels. Western blotting was used to detect Akt, phospho-Akt (p-Akt), FoxO3a, phospho-FoxO3a (p-FoxO3a), and NIS protein levels. Luciferase reporter gene technology was used to detect the transcriptional activities of FoxO3a and NIS promoters. The effects of the constitutively active Akt (CA-Akt) and dominant-negative Akt (DN-Akt) plasmids on p-Akt, p-FoxO3a, and NIS levels were examined in PCB118-treated FRTL-5 cells. The effects of FoxO3a siRNA on FoxO3a, p-FoxO3a, and NIS protein levels were examined in the PCB118-treated FRTL-5 cells. The effects of pcDNA3 (plsmid vectors designed for high-level stable and transient expression in mammalian host)-FoxO3a on NIS promoter activity were examined in the PCB118-treated FRTL-5 cells. Our results indicated that relatively higher PCB118 concentrations can inhibit cell viability in a concentration- and time-dependent manner. Akt, p-Akt, and p-FoxO3a protein or mRNA levels increased significantly in PCB118-treated groups and NIS protein and mRNA levels decreased considerably compared with the control groups. FoxO3a promoter activity increased significantly, whereas NIS promoter activity decreased. These effects on p-FoxO3a and NIS could be decreased by the DN-Akt plasmid, enhanced by the CA-Akt plasmid, and blocked by FoxO3a siRNA. The overexpressed

  13. R4/4 (30) rectangular rings in 2,5-dioxopiperazine-1,4-diacetic acid.

    PubMed

    Ramos Silva, Manuela; Matos Beja, Ana; Paixão, Jose Antonio; Sobral, Abilio J F N; Cabral, Lucia M L; Rocha Gonsalves, A M d'A

    2003-10-01

    Molecules of the title 2,5-dioxopiperazinedione derivative, C(8)H(10)N(2)O(6), occupy centres of symmetry in the crystal structure. The six-membered ring has an almost planar conformation, with the substituent on nitrogen nearly perpendicular to the ring. The ideal geometry of the isolated molecule, as determined by ab initio HF-LCAO quantum-mechanical calculations, is slightly more puckered than that observed in the solid state. In the crystal structure, a strong hydrogen bond joins neighbouring molecules, thus forming a network of rectangular R(4)(4)(30) rings. PMID:14532671

  14. 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

  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. LPS-induced clustering of CD14 triggers generation of PI(4,5)P2.

    PubMed

    Płóciennikowska, Agnieszka; Zdioruk, Mykola I; Traczyk, Gabriela; Świątkowska, Anna; Kwiatkowska, Katarzyna

    2015-11-15

    Bacterial lipopolysaccharide (LPS) induces strong pro-inflammatory reactions after sequential binding to CD14 protein and TLR4 receptor. Here, we show that CD14 controls generation of phosphatidylinositol 4,5-bisphosphate [PI(4,5)P2] in response to LPS binding. In J774 cells and HEK293 cells expressing CD14 exposed to 10-100 ng/ml LPS, the level of PI(4,5)P2 rose in a biphasic manner with peaks at 5-10 min and 60 min. After 5-10 min of LPS stimulation, CD14 underwent prominent clustering in the plasma membrane, accompanied by accumulation of PI(4,5)P2 and type-I phosphatidylinositol 4-phosphate 5-kinase (PIP5K) isoforms Iα and Iγ (encoded by Pip5k1a and Pip5k1c, respectively) in the CD14 region. Clustering of CD14 with antibodies, without LPS and TLR4 participation, was sufficient to trigger PI(4,5)P2 elevation. The newly generated PI(4,5)P2 accumulated in rafts, which also accommodated CD14 and a large portion of PIP5K Iα and PIP5K Iγ. Silencing of PIP5K Iα and PIP5K Iγ, or application of drugs interfering with PI(4,5)P2 synthesis and availability, abolished the LPS-induced PI(4,5)P2 elevation and inhibited downstream pro-inflammatory reactions. Taken together, these data indicate that LPS induces clustering of CD14, which triggers PI(4,5)P2 generation in rafts that is required for maximal pro-inflammatory signaling of TLR4. PMID:26446256

  17. Structural and Mechanistic Studies on Klebsiella pneumoniae 2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline Decarboxylase

    SciTech Connect

    French, Jarrod B.; Ealick, Steven E.

    2010-11-12

    The stereospecific oxidative degradation of uric acid to (S)-allantoin was recently shown to proceed via three enzymatic steps. The final conversion is a decarboxylation of the unstable intermediate 2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline (OHCU) and is catalyzed by OHCU decarboxylase. Here we present the structures of Klebsiella pneumoniae OHCU decarboxylase in unliganded form and with bound allantoin. These structures provide evidence that ligand binding organizes the active site residues for catalysis. Modeling of the substrate and intermediates provides additional support for this hypothesis. In addition we characterize the steady state kinetics of this enzyme and report the first OHCU decarboxylase inhibitor, allopurinol, a structural isomer of hypoxanthine. This molecule is a competitive inhibitor of K. pneumoniae OHCU decarboxylase with a K{sub i} of 30 {+-} 2 {micro}m. Circular dichroism measurements confirm structural observations that this inhibitor disrupts the necessary organization of the active site. Our structural and biochemical studies also provide further insights into the mechanism of catalysis of OHCU decarboxylation.

  18. Identification of 2,5-dimethyl-4-hydroxy-3(2H)-furanone (DMHF) and 4-hydroxy-2(or 5)-ethyl-5(or 2)-methyl-3(2H)-furanone (HEMF) with DNA breaking activity in soy sauce.

    PubMed

    Li, X; Hiramoto, K; Yoshida, M; Kato, T; Kikugawa, K

    1998-04-01

    Components with DNA breaking activity in soy sauce were investigated. It was found that there were water soluble high molecular weight DNA breaking components in soy sauce. Two DNA breaking components in the ethyl acetate extract of soy sauce were identified as fragrant components, 2,5-dimethyl-4-hydroxy-3(2H)-furanone (DMHF) and 4-hydroxy-2(or 5)-ethyl-5(or 2)-methyl-3(2H)-furanone (HEMF), in addition to the previously characterized DNA breaking fragrant component 4-hydroxy-5-methyl-3(2H)-furanone (HMF) (Hiramoto et al., 1996b). Characterization of DNA breaking activity of HEMF was performed, and the mechanisms for the breaking were considered. HEMF cleaved the single strands of supercoiled pBR 322 DNA at pH 7.4 dose dependently and time dependently. DNA breaking was inhibited by superoxide dismutase, catalase, hydroxyl radical scavengers, spin trapping agents and metal chelators, and enhanced by Fe(III) ion. Electron spin resonance-spin trapping technique revealed the generation of hydroxyl radical. Hence, active oxygen species derived from interaction of HEMF with metal ions and oxygen participated in the cleavage. HEMF exhibited mutagenicity to Salmonella typhimurium TA100 without metabolic activation and induced micronucleated mouse peripheral reticulocytes. PMID:9651047

  19. Antimicrobial studies of some novel quinazolinones fused with [1,2,4]-triazole, [1,2,4]-triazine and [1,2,4,5]-tetrazine rings.

    PubMed

    Pandey, Sarvesh Kumar; Singh, Abhishek; Singh, Ashutosh; Nizamuddin

    2009-03-01

    Three series of novel and new fused heterocyclic systems, viz. triazolo[4,3-a]-quinazolin-7-ones (4), [1,2,4,5]-tetrazino[4,3-a]-quinazolin-8-ones (6) and indolo[2,3-c][1,2,4]-triazino[4,3-a]-quinazolin-8-ones (8) have been synthesized from the key intermediate 3-(substituted-phenyl)-2-hydrazino-quinazolin-4-ones (3). Thus, condensation of (3) with appropriate aromatic acids in the presence of DCC in dichloromethane afforded the fused system (4), while reaction of (3) with isatin in methanol gave the corresponding Schiff base (7) which on cyclodehydration furnished another fused heterocyclic system (8). The intermediate (3) on refluxing with substituted-phenylisothiocyanate gave the substituted-thiosemicarbazide (5), which on oxidative cyclization with bromine in CCl(4) furnished the novel fused system (6). The structures of intermediate and final compounds have been determined by means of IR, (1)H NMR, (13)C NMR, UV and elemental analysis. All the synthesized compounds have been screened for their antibacterial activity against gram-negative bacteria, Escherichia coli, Pseudomonas aeruginosa and gram-positive bacteria, Streptococcus pneumoniae, Bacillus subtilis, as well as demonstrated significant antifungal activity against fungi viz. Candida albicans, Aspergillus fumigatus, Aspergillus flavus, and Aspergillus niger. PMID:18614258

  20. A structural study of (1RS,2SR,3RS,4SR,5RS)-2,4-dibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform hemisolvate and (1RS,2SR,3RS,4SR,5RS)-2,4-dibenzoyl-1-phenyl-3,5-bis(2-methoxyphenyl)cyclohexan-1-ol.

    PubMed

    Minyaev, Mikhail E; Roitershtein, Dmitrii M; Nifant'ev, Ilya E; Ananyev, Ivan V; Minyaeva, Tatyana V; Mikhaylyev, Timofey A

    2015-06-01

    (1RS,2SR,3RS,4SR,5RS)-2,4-Dibenzoyl-1,3,5-triphenylcyclohexan-1-ol or (4-hydroxy-2,4,6-triphenylcyclohexane-1,3-diyl)bis(phenylmethanone), C38H32O3, (1), is formed as a by-product in the NaOH-catalyzed synthesis of 1,3,5-triphenylpentane-1,5-dione from acetophenone and benzaldehyde. Single crystals of the chloroform hemisolvate, C38H32O3·0.5CHCl3, were grown from chloroform. The structure has triclinic (P1) symmetry. One diastereomer [as a pair of (1RS,2SR,3RS,4SR,5RS)-enantiomers] of (1) has been found in the crystal structure and confirmed by NMR studies. The dichoromethane hemisolvate has been reported previously [Zhang et al. (2007). Acta Cryst. E63, o4652]. (1RS,2SR,3RS,4SR,5RS)-2,4-Dibenzoyl-3,5-bis(2-methoxyphenyl)-1-phenylcyclohexan-1-ol or [4-hydroxy-2,6-bis(2-methoxyphenyl)-4-phenylcyclohexane-1,3-diyl]bis(phenylmethanone), C40H36O5, (2), is also formed as a by-product, under the same conditions, from acetophenone and 2-methoxybenzaldehyde. Crystals of (2) have been grown from chloroform. The structure has orthorhombic (Pca2₁) symmetry. A diastereomer of (2) possesses the same configuration as (1). In both structures, the cyclohexane ring adopts a chair conformation with all bulky groups (benzoyl, phenyl and 2-methoxyphenyl) in equatorial positions. The molecules of (1) and (2) both display one intramolecular O-H···O hydrogen bond. PMID:26044332

  1. A series of 2, 4, 5-trisubstituted oxazole: Synthesis, characterization and DFT modelling

    NASA Astrophysics Data System (ADS)

    Kadam, Vinay S.; Shaikh, Saminaparwin G.; Patel, Arun L.

    2016-06-01

    A new series of 2,4,5-trisubstituted oxazole were synthesized with good yields using simple methodology. All the compounds were thoroughly characterized by IR, NMR (1H and 13C) and mass spectrometry and structures of 2-(4-butyloxyphenyl)-4,5-dimethyloxazole (5b) and 4,5-dimethyl-2-(4-(octyloxy)phenyl)oxazole(5e) were unambiguously determined by X-ray crystallography. Evidently, the crystal structures of these compounds showed C-H⋯N and C-H⋯O intermolecular interactions. The electronic structures of these compounds were also studied by DFT at B3LYP/6-311G ++ level of theory.

  2. Nqrs Data for C8H5Li2O4.5 [C8H4Li2O4·1/2(H2O)] (Subst. No. 1059)

    NASA Astrophysics Data System (ADS)

    Chihara, H.; Nakamura, N.

    This document is part of Subvolume A `Substances Containing Ag … C10H15' of Volume 48 `Nuclear Quadrupole Resonance Spectroscopy Data' of Landolt-Börnstein - Group III `Condensed Matter'. It contains an extract of Section `3.2 Data tables' of the Chapter `3 Nuclear quadrupole resonance data' providing the NQRS data for C8H5Li2O4.5 [C8H4Li2O4·1/2(H2O)] (Subst. No. 1059)

  3. Synthesis of 5-chloro-4,5-diaryl-. delta. /sup 3/-1,3-oxazolin-2-ones

    SciTech Connect

    Bal'on, Ya.G.; Smirnov, V.A.

    1987-09-20

    During an attempt at the synthesis of the oxazoles by the reactions of the oxazolines (I) with phosphorus pentachloride the authors obtained the 5-chloro-4,5-diaryl-..delta../sup 3/-1,3-oxazolin-2-ones instead of the expected 4,5-diaryl-2-chlorooxazoles. As electrophiles, these compounds are active in nucleophilic addition and substitution reactions. Thus, in their reaction with methanol the 4,5-dimethoxy-4,5-diaryl-1,3-oxazolidin-2-ones are formed with quantitative yields. When heated they are easily converted into 5-methoxy-4,5-diaryl-..delta..-1,3-oxazolin-2-ones. The compositions and structures were proved by IR and PMR spectroscopy and elemental analysis.

  4. Mechanical properties and in vitro bioactivity of Ca5(PO4)2SiO4 bioceramic.

    PubMed

    Lu, Wenhao; Duan, Wei; Guo, Yaping; Ning, Congqin

    2012-02-01

    Pure Ca(5)(PO(4))(2)SiO(4) bioceramic was first prepared by a sol-gel method using triethyl phosphate, tetraethoxysilane, and calcium nitrate tetrahydrate as original materials. Simulated body fluid (SBF) immersion tests revealed that Ca(5)(PO(4))(2)SiO(4) samples had a greater in vitro apatite-forming ability than hydroxyapatite (HA). After soaking Ca(5)(PO(4))(2)SiO(4) samples in the SBF for 1 day, bone-like apatite precipitated on the surfaces and the apatite layer became thicker with increasing the soaking time. However, few bone-like apatites precipitated on the HA samples even after soaking in the SBF for 7 days. The good in vitro bioactivity of Ca(5)(PO(4))(2)SiO(4) samples was attributed to the silanol (Si-OH) groups and greater solubility of Ca(5)(PO(4))(2)SiO(4). In addition, hot-pressed Ca(5)(PO(4))(2)SiO(4) ceramic exhibited lower bending strength and elastic modulus than hot-pressed HA, since the former had a lower relative density than the latter. The results have shown that Ca(5)(PO(4))(2)SiO(4) is a potential candidate material for bone repair. PMID:20876633

  5. A possible mechanism for 2,2',4,4',5,5'-hexachlorobiphenyl-mediated decrease in serum thyroxine level in mice

    SciTech Connect

    Kato, Yoshihisa; Onishi, Mao; Haraguchi, Koichi; Ikushiro, Shinichi; Ohta, Chiho; Koga, Nobuyuki; Endo, Tetsuya; Yamada, Shizuo; Degawa, Masakuni

    2011-07-01

    Serum total thyroxine (T{sub 4}) level was markedly decreased, without significant increases in the levels of hepatic T{sub 4}-UDP-glucuronosyltransferase (T{sub 4}-UGT) and serum thyroid-stimulating hormone, 3 days after treatment with 2,2',4,4',5,5'-hexachlorobiphenyl (CB153) (100 mg/kg, ip) in both 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD)-sensitive C57BL/6 and TCDD-resistant DBA/2 mice. Likewise, in either strain of mice, no CB153-mediated changes in the binding levels of [{sup 125}I]T{sub 4} to serum proteins, such as transthyretin, albumin, and thyroxine binding globulin, were observed, while in CB153-pretreated C57BL/6 mice, but not in CB153-pretreated DBA/2 mice, the levels of biliary [{sup 125}I]T{sub 4} and [{sup 125}I]T{sub 4}-glucuronide at 90-120 min after injection of [{sup 125}I]T{sub 4} slightly increased, as compared with those in the corresponding control mice. Concerning tissue distribution of [{sup 125}I]T{sub 4}, liver-selective increases in the [{sup 125}I]T{sub 4} accumulation by CB153-pretreatment were observed in both C57BL/6 and DBA/2 mice, and the hepatic levels of [{sup 125}I]T{sub 4} in the C57BL/6 and DBA/2 mice became more than 44% and 34% of the [{sup 125}I]T{sub 4} dosed, respectively. The present findings indicated that the CB153-mediated decreases in the level of serum total T{sub 4} in C57BL/6 and DBA/2 mice occur mainly through an increase in the accumulation of T{sub 4} in the liver.

  6. 2,2,4-Trimethyl-7-nitro-2,3-dihydro-1H-1,5-benzodiazepin-5-ium perchlorate

    PubMed Central

    Mehdi, Sayed Hasan; Sulaiman, Othman; Ghalib, Raza Murad; Yeap, Chin Sing; Fun, Hoong-Kun

    2010-01-01

    In the title mol­ecular salt, C12H16N3O2 +·ClO4 −, the nitro group is close to being coplanar with the benzene ring [dihedral angle = 8.1 (3)°]. The seven-membered ring has a maximum deviation of 0.502 (3) Å at the C atom between the dimethyl- and methyl-substituted C atoms. In the crystal, the components are linked into infinite sheets lying parallel to the bc plane by N—H⋯O and C—H⋯O hydrogen bonds. A short O⋯N contact of 2.896 (4) Å occurs within the sheets and a short O⋯O contact of 2.608 (4) Å occurs between the sheets. PMID:21588044

  7. K4[Pt2(H2P2O5)4Cl]•3H2O

    NASA Astrophysics Data System (ADS)

    Villars, P.; Cenzual, K.; Gladyshevskii, R.; Shcherban, O.; Dubenskyy, V.; Kuprysyuk, V.; Savysyuk, I.; Zaremba, R.

    This document is part of Subvolume A11 'Structure Types. Part 11: Space Groups (135) P42/mbc - (123) P4/mmm' of Volume 43 'Crystal Structures of Inorganic Compounds' of Landolt-Börnstein - Group III 'Condensed Matter'.

  8. K4[Pt2(H2P2O5)4Br]•3H2O

    NASA Astrophysics Data System (ADS)

    Villars, P.; Cenzual, K.; Gladyshevskii, R.; Shcherban, O.; Dubenskyy, V.; Kuprysyuk, V.; Savysyuk, I.; Zaremba, R.

    This document is part of Subvolume A11 'Structure Types. Part 11: Space Groups (135) P42/mbc - (123) P4/mmm' of Volume 43 'Crystal Structures of Inorganic Compounds' of Landolt-Börnstein - Group III 'Condensed Matter'.

  9. Analgesic Effects of 5-Alkyloxy-4-amino-2(5H)-furanones as Cholecystokinin-2 Antagonists.

    PubMed

    Lattmann, Eric; Sattayasai, Jintana; Schwalbe, Carl H; Boonprakob, Yodchai; Dunn, Simon; Fajana, Feyisayo; Lattmann, Pornthip

    2016-06-01

    4-Amino-2(5H)-furanones were synthesized in high yields over two synthetic steps from readily available mucochloric acid. These 5-alkyloxy-4-amino-2(5H)-furanones were screened in a ([125]) I-CCK-8 radioligand receptor binding assay for CCK2 affinity and novel active ligands in the nanomolar range were identified. SAR was optimized leading to the cyclohexyl derivative 25 with an IC50 of 27 nM. Furanone 18 was obtained as a stable crystalline material with an IC50 of 85 nM, but had a higher CCK2 selectivity. It was subsequently tested in the isolated guinea pig ileum assay with sulfated CCK8 , and the CCK antagonizing properties of the ligand were confirmed. The CCK2 selective antagonist 18 was found to potentiate analgesia in the tail flick assay in mice, for the strong opiate morphine, the partial opiate agonist tramadol and the tricyclic antidepressant desimipramine. PMID:27142294

  10. Synthesis and antifungal activity of natural product-based 6-alkyl-2 3 4 5-tetrahydropyridines

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Seven 6-alkyl-2,3,4,5-tetrahydropyridines (5a–5g) that mimic the natural products piperideines that were recently identified in the fire ant venom have been synthesized. Compounds 5c–5g with the C-6 alkyl chain lengths from C14 to C18 showed varying degrees of antifungal activities, with 5e (6-hexa...

  11. Synthesis of Substituted Tetralins and Benzosuberans via BF3·OEt2-Mediated Formal (4 + 2) and (5 + 2) Stereocontrolled Cycloaddition of 4-Alkenols with Veratrol.

    PubMed

    Chang, Meng-Yang; Cheng, Yu-Chieh

    2016-02-01

    BF3·OEt2-mediated one-pot formal (4 + 2) and (5 + 2) stereocontrolled cycloaddition of 4-alkenols 3 and 4 with veratrol affords the respective substituted tetralins 5 and benzosuberans 6 in good yields. The cascade protocol combines a facile double Friedel-Crafts benzannulation of 4-alkenols 3 and 4 (having two electrophilic sites) and veratrol (7a) (having two nucleophilic sites). A plausible mechanism was studied and proposed. PMID:26743459

  12. Hydrazinium lanthanide oxalates: synthesis, structure and thermal reactivity of N2H5[Ln2(C2O4)4(N2H5)]·4H2O, Ln = Ce, Nd.

    PubMed

    De Almeida, Lucie; Grandjean, Stéphane; Rivenet, Murielle; Patisson, Fabrice; Abraham, Francis

    2014-03-28

    New hydrazinium lanthanide oxalates N2H5[Ln2(C2O4)4(N2H5)]·4H2O, Ln = Ce (Ce-HyOx) and Nd (Nd-HyOx), were synthesized by hydrothermal reaction at 150 °C between lanthanide nitrate, oxalic acid and hydrazine solutions. The structure of the Nd compound was determined from single-crystal X-ray diffraction data, space group P2₁/c with a = 16.315(4), b = 12.127(3), c = 11.430(2) Å, β = 116.638(4)°, V = 2021.4(7) Å(3), Z = 4, and R1 = 0.0313 for 4231 independent reflections. Two distinct neodymium polyhedra are formed, NdO9 and NdO8N, an oxygen of one monodentate oxalate in the former being replaced by a nitrogen atom of a coordinated hydrazinium ion in the latter. The infrared absorption band at 1005 cm(-1) confirms the coordination of N2H5(+) to the metal. These polyhedra are connected through μ2 and μ3 oxalate ions to form an anionic three-dimensional neodymium-oxalate arrangement. A non-coordinated charge-compensating hydrazinium ion occupies, with water molecules, the resulting tunnels. The N-N stretching frequencies of the infrared spectra demonstrate the existence of the two types of hydrazine ions. Thermal reactivity of these hydrazinium oxalates and of the mixed isotypic Ce/Nd (CeNd-HyOx) oxalate were studied by using thermogravimetric and differential thermal analyses coupled with gas analyzers, and high temperature X-ray diffraction. Under air, fine particles of CeO2 and Ce(0.5)Nd(0.5)O(1.75) are formed at low temperature from Ce-HyOx and CeNd-HyOx, respectively, thanks to a decomposition/oxidation process. Under argon flow, dioxymonocyanamides Ln2O2CN2 are formed. PMID:24468910

  13. Synthesis of some novel heterocylic compounds derived from 2-[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]acetohydrazide and investigation of their lipase and α-glucosidase inhibition.

    PubMed

    Bekircan, Olcay; Ülker, Serdar; Menteşe, Emre

    2015-12-01

    In the present study, 2-[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]acetohydrazide (1) was used as starting compound for the synthesis of 2-{[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]acetyl}-4-thiosemicarbazides (2a-c) and 5-{[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]methyl}-1,3,4-oxadiazole-2-thione (5). The cyclization of compounds 2a-c in the presence of NaOH resulted in the formation of 5-{[3-(4-chlorophenyl)-5-(4-methoxybenzyl)-4H-1,2,4-triazol-4-yl]methyl}-4-alkyl/aryl-2,4-dihydro-3H-1,2,4-triazole-3-thiones (3a-c). Aminomethylation of compounds 3a-c and 5 with formaldehyde and N-methyl/phenylpiperazine furnished Mannich bases (4a-f and 6a-b). The newly synthesized compounds were well-characterized by IR, (1)H NMR, (13)C NMR, elemental analysis and mass spectral studies. They were also screened for their lipase and α-glucosidase inhibition. Among the tested compound 2c (IC50 = 2.50 ± 0.50 µM) showed the best anti-lipase activity and compounds 2c (IC50 = 3.41 ± 0.16 µM) and 6a (IC50 = 4.36 ± 0.10 µM) showed the best anti-α-glucosidase activity. PMID:25640970

  14. Syntheses, spectral, X-ray and DFT studies of 5-benzyl-N-phenyl-1,3,4-thiadiazol-2-amine, 2-(5-phenyl-1,3,4-thiadiazol-2-yl) pyridine and 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole obtained by Mn(II) catalyzed reactions

    NASA Astrophysics Data System (ADS)

    Dani, R. K.; Bharty, M. K.; Kushawaha, S. K.; Paswan, S.; Prakash, Om; Singh, Ranjan K.; Singh, N. K.

    2013-12-01

    New compounds 5-benzyl-N-phenyl-1,3,4-thiadiazol-2-amine (Bptha, 1), 2-(5-phenyl-1,3,4-thiadiazol-2-yl) pyridine (Pthp, 2) and 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole (Mtmth, 3) have been synthesized and characterized with the aid of elemental analyses, IR, NMR and single crystal X-ray data. The structure of compounds 1, 2 and 3 are stabilized via intramolecular as well as intermolecular hydrogen bonding and crystallize in monoclinic system with space group P 1, P21/n and P 1, respectively. During the course of reaction, the substituted thiosemicarbazide/thiohydrazide get cyclized into the corresponding thiadiazole in the presence of manganese(II) nitrate via loss of H2O to yield compounds 1 and 2. However condensation occurred in the case of 5-methyl-1,3,4-thiadiazole-2-thiol which yielded 2-(5-methyl-1,3,4-thiadiazole-2-ylthio)-5-methyl-1,3,4-thiadiazole (3) by loss of one mole of H2S from two moles of 5-methyl-1,3,4-thiadiazole-2-thiol in the presence of manganese(II) acetate. The geometry optimization has been performed using DFT method and geometrical parameters thus obtained for the compounds have been compared with their single crystal X-ray data. The negative values of HOMO and LUMO energies for the molecules indicate that they are stable. The electronic transition from the ground state to the excited state due to a transfer of electrons from the HOMO to LUMO levels is mainly associated with the π⋯π transition.

  15. Infrared and Raman spectroscopic studies of the amino—imino tautomerism in 2-substituted 4,4-pentamethylene-5-amino-4 H-imidazole derivatives—II

    NASA Astrophysics Data System (ADS)

    Avendaño, C.; Ramos, M. T.; Bellanato, J.

    In continuation of previous work, nine 2-substituted 4,4-pentamethylene-5-amino-4 H-imidazole derivatives and 2-pyridyl-5,5(4.4)-pentamethylene-4(5)-imidazolone have been studied by i.r. and Raman spectroscopy. The amino—imino tautomerism of the amino-4 H-imidazoles has been studied. Other possible tautomeric forms in some compounds are also discussed.

  16. 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…

  17. 40 CFR 721.10716 - Phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl[1,1'-biphenyl]-4,4'-diol...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 2,6-dimethyl-, homopolymer... Phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl -4,4'-diol (2:1),bis ether. (a... phenol, 2,6-dimethyl-, homopolymer, ether with 2,2',3,3',5,5'-hexamethyl -4,4'-diol (2:1),bis ether...

  18. Molecular Determinants of Phosphatidylinositol 4,5-Bisphosphate (PI(4,5)P2) Binding to Transient Receptor Potential V1 (TRPV1) Channels*

    PubMed Central

    Poblete, Horacio; Oyarzún, Ingrid; Olivero, Pablo; Comer, Jeffrey; Zuñiga, Matías; Sepulveda, Romina V.; Báez-Nieto, David; González Leon, Carlos; González-Nilo, Fernando; Latorre, Ramón

    2015-01-01

    Phosphatidylinositol 4,5-bisphosphate (PI(4,5)P2) has been recognized as an important activator of certain transient receptor potential (TRP) channels. More specifically, TRPV1 is a pain receptor activated by a wide range of stimuli. However, whether or not PI(4,5)P2 is a TRPV1 agonist remains open to debate. Utilizing a combined approach of mutagenesis and molecular modeling, we identified a PI(4,5)P2 binding site located between the TRP box and the S4-S5 linker. At this site, PI(4,5)P2 interacts with the amino acid residues Arg-575 and Arg-579 in the S4-S5 linker and with Lys-694 in the TRP box. We confirmed that PI(4,5)P2 behaves as a channel agonist and found that Arg-575, Arg-579, and Lys-694 mutations to alanine reduce PI(4,5)P2 binding affinity. Additionally, in silico mutations R575A, R579A, and K694A showed that the reduction in binding affinity results from the delocalization of PI(4,5)P2 in the binding pocket. Molecular dynamics simulations indicate that PI(4,5)P2 binding induces conformational rearrangements of the structure formed by S6 and the TRP domain, which cause an opening of the lower TRPV1 channel gate. PMID:25425643

  19. 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

  20. Synthesis, crystal structure and vibrational spectroscopic analysis of tetrakis(5-amino-1-H-1,2,4-triazol-4-ium) decachlorodibismuthate(III):[C2H5N4]4Bi2Cl10

    NASA Astrophysics Data System (ADS)

    Aloui, Z.; Ferretti, V.; Abid, S.; Lefebvre, F.; Rzaigui, M.; Nasr, C. Ben

    2015-10-01

    Physico-chemical properties of a new organic bismuthate(III), [C2H5N4]4Bi2Cl10 are discussed on the basis of X-ray crystal structure investigation. This compound crystallizes in the monoclinic space group C2/c, with a = 16.3622(3), b = 12.7941(2), c = 14.8178(2) Å, β = 98.5660(10)°, V = 3067.35(8) Å3 and Z = 4. The crystal structure consists of discrete binuclear [Bi2Cl10]4- anions and 3-amino-1-H-1,2,4-triazolium cations. The crystal packing is governed by strong Nsbnd H⋯N and weak Nsbnd H⋯Cl hydrogen bonds and Π-Π stacking interactions to form three-dimensional network. The 13C CP-MAS NMR spectrum is in agreement with the X-ray structure. The infrared study confirms the presence of the organic cation [C2H5N4]+. The vibrational absorption bands were identified by infrared spectroscopy and DFT calculations allowed their attribution.

  1. Degradation of 2,4,5-trichlorophenol by the lignin-degrading basidiomycete Phanerochaete chrysosporium.

    PubMed Central

    Joshi, D K; Gold, M H

    1993-01-01

    Under secondary metabolic conditions the white rot basidiomycete Phanerochaete chrysosporium rapidly mineralizes 2,4,5-trichlorophenol. The pathway for degradation of 2,4,5-trichlorophenol was elucidated by the characterization of fungal metabolites and oxidation products generated by purified lignin peroxidase (LiP) and manganese peroxidase (MnP). The multistep pathway involves cycles of peroxidase-catalyzed oxidative dechlorination reactions followed by quinone reduction reactions to yield the key intermediate 1,2,4,5-tetrahydroxybenzene, which is presumably ring cleaved. In the first step of the pathway, 2,4,5-trichlorophenol is oxidized to 2,5-dichloro-1,4-benzoquinone by either MnP or Lip. 2,5-Dichloro-1,4-benzoquinone is then reduced to 2,5-dichloro-1,4-hydroquinone. The 2,5-dichloro-1,4-hydroquinone is oxidized by MnP to generate 5-chloro-4-hydroxy-1,2-benzoquinone. The orthoquinone is in turn reduced to 5-chloro-1,2,4-trihydroxybenzene. Finally, the 5-chlorotrihydroxybenzene undergoes another cycle of oxidative dechlorination and reduction reactions to generate 1,2,4,5-tetrahydroxybenzene. The latter is presumably ring cleaved, with subsequent degradation to CO2. In this pathway, the substrate is oxidatively dechlorinated by LiP or MnP in a reaction which produces a quinone. The quinone intermediate is recycled by a reduction reaction to regenerate an intermediate which is again a substrate for peroxidase-catalyzed oxidative dechlorination. This pathway apparently results in the removal of all three chlorine atoms before ring cleavage occurs. PMID:8328802

  2. Nucleosides of 4-methylthio-1,2,3-triazol-5-yl-carboxylic acid derivatives

    SciTech Connect

    Shingarova, I.D.; Yartseva, I.V.; Preobrazhenskaya, M.N.

    1987-08-01

    2-..beta..-D-Ribofuranosyl-4-methylthio-5-methoxycarbonyl-1,2,3-triazole was obtained by fusing 4-methylthio-5-methoxycarbonyl-1,2,3-triazole together with tetraacyl-D-ribofuranose, followed by deacylation, and its amide and hydrazide were prepared. The structures of the new nucleosides were established by converting them into known 2-nucleosides of 1,2,3-triazol-4-yl-carboxylic acid derivatives. By comparing PMR spectra with previously reported PMR spectra for the isomeric 1- and 2-nucleosides of 1,2,3-triazol-4-yl-carboxylic acid derivatives, the synthesized nucleosides could be assigned to 2-substituted triazoles.

  3. Synthesis and properties of new derivatives of ethyl 7-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido [2,3-d]pyrimidine-5-carboxylate.

    PubMed

    Sladowska, H; Bartoszko-Malik, A; Zawisza, T

    1990-01-01

    Condensation of diethyl 2-amino-6-methylpyridine-3,4-dicarboxylate with phenyl or cyclohexyl isocyanates gave the corresponding derivatives of ethyl 7-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido [2,3-d]pyrimidine- 5-carboxylate[(V), (VI)]. Alkylation of (V) and (VI) afforded the corresponding N-1 substituted derivatives (XI-XIX). PMID:2337441

  4. Synthesis, Radioiodination and Biodistribution Evaluation of 5-(2-amimo-4-styryl pyrimidine-4-yl)-4-methoxybenzofuran-6-ol

    PubMed Central

    Labib, Atteyat A.

    2013-01-01

    This study describes the organic synthesis of 5-(2-amimo-4-styryl pyrimidine-4-yl)-4-methoxy benzofuran-6-ol (SPBF) as an example of a benzofuran derivative used as a new series of amyloid imaging agents. These benzofuran derivatives may be useful amyloid imaging agents for detecting B-amyloid plagues in the brain of Alzheimer’s disease. The precursor is 1-[6-hydroxy-4-methoxybenzofuran-5-yl]-phenyl butadiene ketone, which react with guanidine hydrochloride. The purification process was done via crystallization using solvent ethanol. The overall yield was 75% and the structure of the synthesized compound was confirmed by correct analytical and spectral data. Also, The synthesized compound was labeled with radioactive iodine -125 via electrophilic substitution reaction, in the presence of iodogen as an oxidizing agent, the labeling process was carried out at 95°C for 20min. The radiochemical yield was determined by using a thin layer chromatography and the yield was equal to 80%. Preliminary an in-vivo study examined normal mice after intravenous injection through the tail vein and the data showed the labeling compound was quickly cleared from most body organs. The radioiodinated compound showed high brain uptake. The results of this study suggest that radioiodinated (SPBF) may be useful as a brain imaging agents. PMID:27408840

  5. Crystal and molecular structure of a complex formed between the hydrochloride of 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene and 5,5'-dibromo-2,2'-biphenol

    NASA Astrophysics Data System (ADS)

    Bartoszak-Adamska, E.; Wojciechowski, G.; Jaskólski, M.; Brzezinski, B.

    2001-09-01

    A complex of 5,5'-dibromo-2,2'-biphenol with 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene (MTBD) hydrochloride has been studied using X-ray diffraction, FT-IR, and 1H NMR spectroscopy. The compound crystallises in the space group P2 1/ c with a=9.738(2), b=12.100(2), c=18.347(4) Å, β=92.62(3)° (at 100 K), and Z=4. In the crystal structure, the MTBDH + cation, a chloride anion, and one molecule of 5,5'-dibromo-2,2'-biphenol are present. In the solid state the Cl - anion is an acceptor in N +-H⋯Cl -, O-H⋯Cl - and C-H⋯Cl - intermolecular hydrogen bonds. In chloroform the structure of the complex is comparable with that in the solid, whereas in acetonitryle the complex assumes a new structure owing to the almost complete dissociation of the protonated MTBD molecule. The 5,5'-dibromo-2,2'-biphenol molecule is hydrogen-bonded with the chloride anion. Within this complex the OH⋯OH hydrogen bond shows very large proton polarisability indicated by the continuous absorption in the FTIR spectrum.

  6. Synthesis, characterization, and crystal structure of 2-amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2-c] pyran-3-carbonitrile

    SciTech Connect

    Sharma, S.; Banerjee, B.; Brahmachari, G.; Kant, Rajni; Gupta, V. K.

    2015-12-15

    2-Amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2-c] pyran-3-carbonitrile, C{sub 16}H{sub 12}N{sub 2}O{sub 3} is synthesized via one-pot multi-component reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure is determined by single-crystal X-ray diffraction technique The crystals are monoclinic, a = 10.7357(12), b = 8.7774(8), c = 15.0759(16) Å, β = 103.575(11)°, Z = 4, sp. gr. P2{sub 1}/n, R = 0.0551 for 1696 observed reflections. The crystal structure is stabilized by N–H···N, C–H···O, and C–H···π interactions.

  7. Copper uranyl phosphate and arsenate incorporating an organic ligand with a pillared layer structure: [Cu(4,4‧-bpy)(UO2)0.5(HPO4)(H2PO4)]·H2O and [Cu(4,4‧-bpy)(UO2)0.5(HAsO4)(H2AsO4)]·1.5H2O

    NASA Astrophysics Data System (ADS)

    Wang, Chih-Min; Lii, Kwang-Hwa

    2013-01-01

    Two mixed-metal uranium compounds, [Cu(4,4'-bpy)(UO2)0.5(HPO4)(H2PO4)]·H2O (1) and [Cu(4,4'-bpy)(UO2)0.5(HAsO4)(H2AsO4)]·1.5H2O (2) have been synthesized under hydrothermal conditions and structurally characterized by single-crystal X-ray diffraction, fluorescence spectroscopy, and magnetic susceptibility. They are the first examples of mixed-metal uranium phosphate and arsenate incorporating an organic ligand. Their structures contain copper uranyl phosphate/arsenate layers which are covalently linked by 4,4'-bpy pillars to form a 3-D framework structure. The fluorescence spectrum of 1 shows the characteristic vibronic structure of the UO22+ moiety despite the presence of copper(II) ions in its structure. The two compounds are isostructural and crystallize in the monoclinic space group C2/c with a=20.184(4) Å, b=8.921(2) Å, c=19.095(3) Å, β=115.15(1)°, and R1=0.0244 for 1, and a=20.184(1) Å, b=9.0210(5) Å, c=19.714(1) Å, β=114.879(1)°, and R1=0.0399 for 2.

  8. Aromatic fluorine compounds. II. 1,2,4,5-Tetrafluorobenzene and related compounds

    USGS Publications Warehouse

    Finger, G.C.; Reed, F.H.; Burness, D.M.; Fort, D.M.; Blough, R.R.

    1951-01-01

    The synthesis and properties of 1,2,4,5-tetrafluorobenzene and a group of bromofluoro and chlorofluorobenzenes with a predominating 1,2,4,5-structure are described. Flash point and surface tension data for the fluorinated benzenes and the influence of chlorine substitution upon these values were studied. Under nitration conditions, 1,2,4,5-tetrafluorobenzene will not form a nitro derivative, but will undergo a preferential 1,4-fluorine displacement-oxidation mechanism to give 2,5-difluoro-1,4-benzoquinone. Diazotization reactions on 2-nitro-3,4,6-trifluoroaniline reveal that the nitro group or a fluorine atom in the 4- or 6-position may become labilized, under certain conditions, and undergo replacement.

  9. Characteristic constants of 2,2',4'-trihydroxyazobenzene-5-sulfonic acid, a reagent for spectrophotometric analysis

    USGS Publications Warehouse

    Fletcher, Mary H.

    1960-01-01

    The dye 2,2',4'-trihydroxyazobenzene-5-sulfonic acid, has shown promise as a reagent for the determination of zirconium. As the literature contains very little information about this dye, basic data pertinent to its use as a reagent were determined. The sulfonic acid group and all three of the hydroxy groups show acidic characteristics. Apparent dissociation constants were determined for the three more labile protons and the approximate order of magnitude for the fourth constant was estimated. Absorption spectra for the different ionization species are given. A curve is also included which shows the fraction of dye in the different ionization forms at acidities from 10.35M hydrochloric acid to pH 11.9. A sixth dye species was found in 1.0 to 8.4M potassium hydroxide solutions, but its nature is unknown.

  10. Energetic Trinitro- and Fluorodinitroethyl Ethers of 1,2,4,5-Tetrazines.

    PubMed

    Chavez, David E; Parrish, Damon A; Mitchell, Lauren

    2016-07-18

    Several new energetic ethyl ethers of 1,2,4,5-tetrazine have been synthesized. These molecules display good thermal stability, good oxygen balance, and high densities. Included in these studies are a 2,2,2-trinitroethoxy 1,2,4,5-tetrazine and two fluorodinitroethoxy 1,2,4,5-tetrazines. One of these compounds was converted into the di-N-oxide derivative. The sensitivity of these materials towards destructive stimuli was determined, and overall the materials show promising energetic performance properties. PMID:27273564

  11. 3-(2,4-Dichloro-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan

    2011-06-01

    In the title mol-ecule, C(16)H(14)Cl(2)O(4), the 1,3-dioxane and cyclo-hexane rings exhibit distorted boat and chair conformations, respectively. In the crystal, a pair of weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into an inversion dimer. PMID:21754756

  12. 40 CFR 721.5775 - Phenol, 5-amino-2,4-dicholoro-, hydrochloride.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Phenol, 5-amino-2,4-dicholoro... Specific Chemical Substances § 721.5775 Phenol, 5-amino-2,4-dicholoro-, hydrochloride. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  13. 40 CFR 721.5775 - Phenol, 5-amino-2,4-dicholoro-, hydrochloride.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Phenol, 5-amino-2,4-dicholoro... Specific Chemical Substances § 721.5775 Phenol, 5-amino-2,4-dicholoro-, hydrochloride. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  14. 40 CFR 721.5775 - Phenol, 5-amino-2,4-dicholoro-, hydrochloride.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phenol, 5-amino-2,4-dicholoro... Specific Chemical Substances § 721.5775 Phenol, 5-amino-2,4-dicholoro-, hydrochloride. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  15. 40 CFR 721.5775 - Phenol, 5-amino-2,4-dicholoro-, hydrochloride.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 5-amino-2,4-dicholoro... Specific Chemical Substances § 721.5775 Phenol, 5-amino-2,4-dicholoro-, hydrochloride. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  16. 40 CFR 721.5775 - Phenol, 5-amino-2,4-dicholoro-, hydrochloride.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Phenol, 5-amino-2,4-dicholoro... Specific Chemical Substances § 721.5775 Phenol, 5-amino-2,4-dicholoro-, hydrochloride. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  17. 2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetra­hydro-1H-1,5-benzodiazepin-1-yl)ethanone

    PubMed Central

    Thiruselvam, V.; Rajakumari, D. Deepa; Akila, A.; Ponnuswamy, S.; Ponnuswamy, M. N.

    2013-01-01

    In the title compound, C14H19ClN2O, the diazepine ring adopts a boat conformation. The Cl atom of the chloro­acetyl group is trans to the N atom of the diazepine ring. In the crystal, the mol­ecules form chains running along the diagonal of the ac plane through N—H⋯O hydrogen bonds. PMID:23795052

  18. Synthesis, characterization, and crystal structure of 2-amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2- c]pyran-3-carbonitrile

    NASA Astrophysics Data System (ADS)

    Sharma, S.; Banerjee, B.; Brahmachari, G.; Kant, Rajni; Gupta, V. K.

    2015-12-01

    2-Amino-7-methyl-5-oxo-4-phenyl-4,5-dihydropyrano[3,2- c]pyran-3-carbonitrile, C16H12N2O3 is synthesized via one-pot multi-component reaction at room temperature using commercially available urea as inexpensive and environmentally benign organo-catalyst. Its structure is determined by single-crystal X-ray diffraction technique The crystals are monoclinic, a = 10.7357(12), b = 8.7774(8), c = 15.0759(16) Å, β = 103.575(11)°, Z = 4, sp. gr. P21/ n, R = 0.0551 for 1696 observed reflections. The crystal structure is stabilized by N-H···N, C-H···O, and C-H···π interactions.

  19. Molecular structure of a complex formed between hydrobromide of 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene and 5,5'-dibromo-2,2'-biphenol in crystal and solutions

    NASA Astrophysics Data System (ADS)

    Wojciechowski, Grzegorz; Ratajczak-Sitarz, Małgorzata; Katrusiak, Andrzej; Brzezinski, Bogumil

    2002-08-01

    A complex of 5,5'-dibromo-2,2'-biphenol with 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene hydrobromide has been studied using X-ray diffraction, FT-IR, and 1H NMR spectroscopy. In the crystal structure, a bromide anion is hydrogen-bonded with MTBDH + cation and two hydroxyl groups of two 5,5'-dibromo-2,2'-biphenol molecules. In the solid state, the Br - anion is an acceptor in N +-H⋯Br -, and two O-H⋯Br - intermolecular hydrogen bonds. In chloroform and acetonitrile, the structure of the complex assumes a new structure due to almost complete dissociation of protonated MTBD molecule. In chloroform, the MTBDH + cation is hydrogen-bonded with 5,5'-dibromo-2,2'-biphenol whereas in acetonitrile it is free and solvated by the solvent. In both cases, the 5,5'-dibromo-2,2'-biphenol molecule is hydrogen-bonded to the bromide anion.

  20. Theoretical stusy of the reaction between 2,2',4' - trihydroxyazobenzene-5-sulfonic acid and zirconium

    USGS Publications Warehouse

    Fletcher, Mary H.

    1960-01-01

    Zirconium reacts with 2,2',4'-trihydroxyazobenzene-5-sulfonic acid in acid solutions to Form two complexes in which the ratios of dye to zirconium are 1 to 1 and 2 to 1. Both complexes are true chelates, with zirconium acting as a bridge between the two orthohydroxy dye groups. Apparent equilibrium constants for the reactions to form each of the complexes are determined. The reactions are used as a basis for the determination of the active component in the dye and a graphical method for the determination of reagent purity is described. Four absorption spectra covering the wave length region from 350 to 750 mu are given, which completely define the color system associated with the reactions in solutions where the hydrochloric acid concentration ranges from 0.0064N to about 7N.

  1. Solitary Magnons in the S =5/2 Antiferromagnet CaFe2O4

    NASA Astrophysics Data System (ADS)

    Stock, C.; Rodriguez, E. E.; Lee, N.; Green, M. A.; Demmel, F.; Ewings, R. A.; Fouquet, P.; Laver, M.; Niedermayer, Ch.; Su, Y.; Nemkovski, K.; Rodriguez-Rivera, J. A.; Cheong, S.-W.

    2016-07-01

    CaFe2O4 is a S =5/2 anisotropic antiferromagnet based upon zig-zag chains having two competing magnetic structures, denoted as the A (↑↑↓↓) and B (↑↓↑↓) phases, which differ by the c -axis stacking of ferromagnetic stripes. We apply neutron scattering to demonstrate that the competing A and B phase order parameters result in magnetic antiphase boundaries along c which freeze on the time scale of ˜1 ns at the onset of magnetic order at 200 K. Using high resolution neutron spectroscopy, we find quantized spin wave levels and measure 9 such excitations localized in regions ˜1 - 2 c -axis lattice constants in size. We discuss these in the context of solitary magnons predicted to exist in anisotropic systems. The magnetic anisotropy affords both competing A +B orders as well as localization of spin excitations in a classical magnet.

  2. 2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

    PubMed

    Khan, Ashraf Y; Fathima, Nikhath; Kalashetti, Mallikarjun B; Begum, Noor Shahina; Khazi, I M

    2012-10-01

    In the title compound, C(10)H(12)N(2)S, the thio-phene ring is essentially planar (r.m.s. deviation = 0.0290 Å). The two C atoms of the cyclo-hexene ring (at positions 6 and 7) are disordered over two sets of sites in a 0.810 (5):0.190 (5) ratio. The cyclo-hexene rings in both the major and minor occupancy conformers adopt a half-chair conformation. In the crystal, there are two types of N-H⋯N inter-action. One of these results in centrosymmetric head-to-head dimers corresponding to an R(2) (2)(12) graph-set motif and the other forms a 20-membered macrocyclic ring involving six mol-ecules. PMID:23125792

  3. Fabrication and properties of Mn 0.5Zn 0.5Fe 2O 4 nanofibers

    NASA Astrophysics Data System (ADS)

    Li, Qiailing; Wang, Wenting

    2010-08-01

    Zn-doped α-FeOOH nanofiber was synthesized by coprecipitation method. Then the α-FeOOH was enwraped by the complex of the Mn 2+ and citric acid. The morphology of α-FeOOH did not transform after the calcination process and Mn 0.5Zn 0.5Fe 2O 4 nanofiber was successfully prepared. The phase, morphology, particle diameter and the magnetic properties of samples were studied by X-ray diffraction (XRD), transmission electron microscopy (TEM) and vibrating sample magnetometer (VSM). The results indicated that Mn 0.5Zn 0.5Fe 2O 4 nanofibers with an aspect ratio over 40 and a diameter of 20 nm were prepared. Compared with the amorphous Mn 0.5Zn 0.5Fe 2O 4, the anisotropy of the Mn 0.5Zn 0.5Fe 2O 4 nanofiber increased, resulting in the higher coercivity and magnetization of the obtained sample. With an increase in the calcination temperature, the diameter and the saturation magnetization of the sample increased, while the aspect ratio and coercivity decreased. The coercivity of the sample obtained at 700 °C was maximal (up to 185.4 Oe). The saturation magnetization of the sample obtained at 900 °C was maximal (up to 65.3 emu/g). The use of citric acid method prevented the presence of Mn(OH) 2, resulting in the decrease of the calcination temperature.

  4. TAE+ 5.2 - TRANSPORTABLE APPLICATIONS ENVIRONMENT PLUS, VERSION 5.2 (SUN4 VERSION WITH MOTIF)

    NASA Technical Reports Server (NTRS)

    TAE SUPPORT OFFICE

    1994-01-01

    programs to display and control the user interfaces. Since the WPTs access the 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. In addition to WPTs, TAE Plus can control interaction of objects from the interpreted TAE Command Language. TCL provides a 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 and the Open Software Foundation's Motif. The HP 9000 Series 700/800 version of TAE 5.2 requires Version 11 Release 5 of the X Window System. All other machine versions of TAE 5.2 require Version 11, Release 4 of the X Window System. 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 was developed in 1989 and version 5.2 was released in 1993. TAE Plus 5.2 is available on media suitable for five different machine platforms: (1) IBM RS/6000 series workstations running AIX (.25 inch tape cartridge in UNIX tar format), (2) DEC RISC

  5. A simple synthesis and characterization of binary Co 0.5Fe 0.5(H 2PO 4) 2·2H 2O and its final decomposition product CoFeP 4O 12

    NASA Astrophysics Data System (ADS)

    Boonchom, Banjong; Danvirutai, Chanaiporn; Vittayakorn, Naratip

    2011-01-01

    This paper reports the synthesis of binary Co 0.5Fe 0.5(H 2PO 4) 2·2H 2O by a simple, rapid and cost-effective method using CoCO 3-Fe(c)-H 3PO 4 system in water-acetone media at ambient temperature. Thermal transformation of the synthesized powder was investigated by TG/DTG/DTA and DSC techniques, which indicate that its final decomposed product was a binary cobalt iron cyclotetraphosphate CoFeP 4O 12. The FTIR and XRD results of the synthesized Co 0.5Fe 0.5(H 2PO 4) 2·2H 2O and the decomposed CoFeP 4O 12 indicate the pure monoclinic phases with space group P2 1/n and C2/c, respectively. The morphologies of Co 0.5Fe 0.5(H 2PO 4) 2·2H 2O and CoFeP 4O 12 powders appear non-uniform particle shapes and high agglomerates, which are different from the cases of the single compounds M(H 2PO 4) 2·2H 2O and M 2P 4O 12 (where M = Co, Fe). The magnetic properties of the studied compounds are superparamagnetic behaviors, which are important for specific applications. The physical properties of the studied powders are comparable with those reported in our previous study, affected by medium and condition of preparation method.

  6. DEGRADATION OF THE CHLORINATED PHENOXYACETATE HERBICIDES 2,4-DICHLOROPHENOXYACETIC ACID AND 2,4,5- TRICHLOROPHENOXYACETIC BY PURE AND MIXED BACTERIAL CULTURES

    EPA Science Inventory

    Combined cell suspensions of the 2,4,5-trichlorophenoxyacetic acid (2,4,5-T)-metabolizing organism Pseudomonas cepacia AC1100, and the 2,4-dichlorophenoxyacetic acid (2,4-D)-metabolizing organism Alcaligenes eutrophus JMP134 were shown to effectively degrade either of these compo...

  7. Crystal structure, oxidation state and magnetism of SrxLa2-xCu0.5Ru0.5O4 (x=1, 1.5)

    NASA Astrophysics Data System (ADS)

    Lü, Minfeng; Deng, Xiaolong; Waerenborgh, João C.; Wu, Xiaojie; Meng, Jian

    2014-03-01

    SrxLa2-xCu0.5Ru0.5O4 (x=1, 1.5) oxides with K2NiF4-type structure were prepared by solid state reaction and characterized by powder X-ray diffraction, X-ray photoelectron spectroscopy, magnetic and electrical resistivity measurements. The SrLaCu0.5Ru0.5O4 phase was obtained for the first time with a negligible amount of impurities. The octahedral Cu/RuO6 units are more elongated in SrLaCu0.5Ru0.5O4 than in Sr1.5La0.5Cu0.5Ru0.5O4 indicating a greater extent of static Jahn-Teller distortion. XPS suggests that mixed ion pairs Ru5+/Ru4+↔Cu+/Cu2+ are present in SrLaCu0.5Ru0.5O4, while Ru remains as Ru5+ and Cu as Cu2+ in Sr1.5La0.5Cu0.5Ru0.5O4. Both samples show spin-glass behavior, which can be explained by competition between ferromagnetic and antiferromagnetic superexchange interactions. The negative Weiss temperature estimated for SrLaCu0.5Ru0.5O4, -318 K, is significantly lower than -11.5 K deduced for Sr1.5La0.5Cu0.5Ru0.5O4 which may be related to the higher static Jahn-Teller distortion in the former oxide.

  8. Photocatalysis of 2,2',3,4,4',5'-hexachlorobiphenyl and its intermediates using various catalytical preparing methods.

    PubMed

    Lin, Y J; Chen, Y L; Huang, C Y; Wu, M F

    2006-08-25

    Four etching solutions used on support materials and two coating methods of TiO(2) were conducted to investigate the effects of catalytical preparing methods on the photocatalysis of 2,2',3,4,4',5'-hexachlorobiphenyl (PCB congener 138). The results of XRD analyses confirmed that various etching solutions used on support substrates did not influence the characteristics of titanium(IV) oxide. The XRD patterns of crystallization for the catalysts before and after purification remained unchanged. Hydrofluoric acid used as an etching solution for the support substrates provided the best adhesion stability for the catalysts that demonstrated the highest photocatalytic efficiency for congener 138. Xenon and ultraviolet lamps were used to compare the irradiation effect on photocatalysis. The shortest half-lives of congener 138 were 7.4 and 12.2 h using xenon and UV reactors, respectively. Lower chlorinated biphenyls (lower congener numbers) were identified through the continuous dechlorination of congener 138. PCB congeners 99, 87, 66, 49, 28, 17, 9, and 7 were detected as a result of dechlorination from higher chlorinated congeners to lower chlorinated congeners along with the extension of exposure times. The concentrations of chloride ion were increased with increasing exposure time through dechlorination, while the concentrations of organic chlorine of congener 138 were decreased. Meta-dechlorination was the most commonly found mechanism for the photocatalysis of PCB 138. The activation energy of the photocatalysis of congener 138 was 70.8 kJ mol(-1). PMID:16494999

  9. Electrochemical oxidation of 2,4,5-trichlorophenoxyacetic acid by metal-oxide-coated Ti electrodes.

    PubMed

    Maharana, Dusmant; Xu, Zesheng; Niu, Junfeng; Rao, Neti Nageswara

    2015-10-01

    Electrochemical oxidation of 2,4,5-trichlorophenoxyacetic acid (2,4,5-T) over metal-oxide-coated Ti anodes, i.e., Ti/SnO2-Sb/Ce-PbO2, Ti/SnO2-Sb and Ti/RuO2, was examined. The degradation efficiency of over 90% was attained at 20 min at different initial concentrations (0.5-20 mg L(-1)) and initial pH values (3.1-11.2). The degradation efficiencies of 2,4,5-T on Ti/SnO2-Sb/Ce-PbO2, Ti/SnO2-Sb and Ti/RuO2 anodes were higher than 99.9%, 97.2% and 91.5% at 30 min, respectively, and the respective total organic carbon removal ratios were 65.7%, 54.6% and 37.2%. The electrochemical degradation of 2,4,5-T in aqueous solution followed pseudo-first-order kinetics. The compounds, i.e., 2,5-dichlorohydroquinone and 2,5-dihydroxy-p-benzoquinone, have been identified as the main aromatic intermediates by liquid chromatography-mass spectrometry. The results showed that the energy efficiencies of 2,4,5-T (20 mg L(-1)) degradation with Ti/SnO2-Sb/Ce-PbO2 anode at the optimal current densities from 2 to 16 mA cm(-2) ranged from 8.21 to 18.73 kWh m(-3). PMID:25981800

  10. 5,5'-[(2,4-Dichloro-phen-yl)methyl-ene]bis-(2,2-dimethyl-1,3-dioxane-4,6-dione).

    PubMed

    Zeng, Wu-Lan

    2011-08-01

    The title compound, C(19)H(18)Cl(2)O(8), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 2,4-dichloro-benzaldehyde in ethanol. The two 1,3-dioxane rings exhibit boat conformations. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O and C-H⋯Cl hydrogen bonds, forming chains parallel to the a axis. PMID:22090945

  11. 5,5′-Bis(naphthalen-2-yl)-2,2′-bi(1,3,4-oxadiazole)

    PubMed Central

    Wang, Haitao; Jia, Xiaoshi; Qu, Songnan; Bai, Binglian; Li, Min

    2011-01-01

    The title mol­ecule, C24H14N4O2, lies on an inversion centre and the asymmetric unit containg one half-mol­ecule. The naphthalene ring systems are twisted slightly with respect to the oxadiazole rings, making a dihedral angle of 1.36 (6)°. These mol­ecules are π-stacked along the crystallographic a axis, with an inter­planar distance of 3.337 (1) Å. Adjacent mol­ecules are slipped from the ‘ideal’ cofacial π-stack in both the long and short mol­ecular axis (the long mol­ecular axis is defined as the line through the naphthalene C atom in the 6-position and the mol­ecular center, the short mol­ecular axis is in the mol­ecular plane perpendicular to it). The slip distance along the long mol­ecular axis (S 1) is 7.064 (1) Å, nearly a two-ring-length displacement. The side slip (S 2, along the short mol­ecular axis) is 1.159 (8) Å. PMID:22199854

  12. 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

    2015-01-01

    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. PMID:25822079

  13. Synthesis, characterization, and crystal structure of 2-amino-5-oxo-4-phenyl-4,5-dihydropyrano[3,2- c]chromene-3-carbonitrile

    NASA Astrophysics Data System (ADS)

    Sharma, S.; Brahmachari, G.; Banerjee, B.; Kant, R.; Gupta, V. K.

    2015-12-01

    The title compound, 2-amino-5-oxo-4-phenyl-4,5-dihydropyrano[3,2- c]chromene-3-carbonitrile was synthesized in excellent yield by one-pot multicomponent reaction and its crystal structure is determined by X-ray structure analysis. The crystals are monoclinic, sp. gr. P21/ c, a = 9.0750(6), b = 13.2729(8), c = 12.6892(9) Å, β = 96.975(6)°, Z = 4; R = 0.0466 for 1771 observed reflections. The crystal structure is stabilized by N-H···N, N-H···O and C-H···O hydrogen bonds. In addition, C-H···π and π···π interactions are observed in the crystal structure.

  14. Cooperative hydrogen-bonded chain in molecular ionic complex of 5,5'-dibromo-2,2'-biphenol with 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene hydrofluoride

    NASA Astrophysics Data System (ADS)

    Wojciechowski, Grzegorz; Ratajczak-Sitarz, Małgorzata; Katrusiak, Andrzej; Brzezinski, Bogumil

    2002-08-01

    A complex of 5,5'-dibromo-2,2'-biphenol (DBBPh) with 7-methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene (MTBD) hydrofluoride has been studied using X-ray diffraction, FT-IR, and 1H NMR spectroscopy. The formula unit of the crystal structure consists of a MTBDH + cation, a fluoride anion, and one neutral molecule of 5,5'-dibromo-2,2'-biphenol. In the solid state the F - anion is an acceptor in two very short O-H⋯F - intermolecular hydrogen bonds of 2.487 and 2.390 Å involving the hydroxyl groups. One oxygen atom of these groups forms also an N +-H⋯O intermolecular hydrogen bond of 2.775 Å with the MTBDH + cation. In chloroform and acetonitrile, the structures of the complexes are comparable with those studied previously for 5,5'-dibromo-2,2'-biphenol with MTBD, because the hydrogen fluoride goes into the gas phase during the solution process.

  15. PROCEEDINGS: 1990 SO2 CONTROL SYMPOSIUM - VOLUME 2: SESSIONS 4A, 4B, 4C, AND 5

    EPA Science Inventory

    The proceedings document 110 papers presented at the Symposium held in New Orleans, LA, May 8-11, 1990. opics included SO2 control economics, furnace sorbent injection, byproduct utilization, spray dryer technology, wet flue gas desulfurization (FGD) and combined SOx/NOx control ...

  16. 2,2-Dimethyl-5-[(pyridin-2-yl-amino)-methyl-idene]-1,3-dioxane-4,6-dione.

    PubMed

    Shi, Jian-You; Li, Jin-Qi; Tong, Rong-Sheng; Lin, He; Lu, Chen

    2011-01-01

    In the title compound, C(12)H(12)N(2)O(4), the dihedral angle between the pyridine and enamine planes is 3.5 (3)°, while the angle between the dioxanedione (seven atoms) and enamine planes is 4.6 (3)°. The dioxane ring approximates an envelope conformation. PMID:21522947

  17. Ethyl 5-oxo-4-phenyl-5,6-di­hydro-4H-1,3,4-oxadiazine-2-carboxyl­ate

    PubMed Central

    Shubakara, K.; Chandra; Srikantamurthy, N.; Mahendra, M.; Umesha, K. B.

    2014-01-01

    The asymmetric unit of title compound, C12H12N2O4, consists of two independent mol­ecules. In each mol­ecule, the oxadiazine ring has a flattened envelope conformation with the methyl­ene C atom as the flap atom, and the eth­oxy­carbonyl unit is in a syn-periplanar conformation with respect to the oxadiazine ring as indicated by O—C—C=O torsion angles of 1.9 (4) and 2.5 (4)°. The dihedral angles between the mean plane of the oxadiazine ring and the phenyl ring are 80.07 (13) and 42.98 (14)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds and stacked in a double-column along the a-axis direction. PMID:24940244

  18. In vivo and in vitro dermal penetration of 2,4,5,2 prime ,4 prime , 5 prime -hexachlorobiphenyl in young and adult rats

    SciTech Connect

    Shah, P.V.; Sumler, M.R. ); Fisher, H.L.; Hall, L.L. )

    1989-10-01

    Penetration of 2,4,5,2{prime},4{prime},5{prime}-({sup 14}C)hexachlorobiphenyl (HCB) through skin of young (33 days) and adult (82 days) female Fischer 344 rats was determined in vivo and by two in vitro methods. In vivo dermal penetration at 120 hr was 45% in young and 43% in adults. At 72 hr in vivo dermal penetration was 35% in young and 26% in adults compared to 1.5% for young and 1.0% for adult as measured with a continuous flow in vitro system and 2.9% for young and 1.9% for adults as measured with a static in vitro system. Most of the dermally absorbed HCB remained in the body as only 4.9 and 2.6% of that absorbed was excreted by young and adult rats, respectively, at the end of 120 hr. Significant differences in dermal penetration and kinetics of HCB between young and adult female rats were observed. The elimination of ECB-derived material was approximately six times higher in feces than in urine. A physiological pharmacokinetic model was fitted to the organ and tissue radioactivity distribution data. Parameters in the model determined from dermal dosing of female Fischer 344 rats were in reasonable agreement with those reported in the literature for adult male Sprague-Dawley rats (iv dose). The rate constant for dermal penetration was 0.83 {times} 10{sup {minus}4} min{sup {minus}1} for adults and 0.96 {times} 10{sup {minus}4} min{sup {minus}1} for young. The delay or lag time parameter for dermal penetration was 4.4 hr in adults and 1.1 hr in young.

  19. PHOTOLYSIS RATES OF (2,4,5-TRICHLOROPHENOXY)ACETIC ACID AND 4-AMINO-3,5,6-TRICHLOROPICOLINIC ACID IN NATURAL WATERS

    EPA Science Inventory

    Photoreactions of (2,45-trichlorophenoxy) acetic acid (2,4,5-T) and 4-amino-3,5,6-trichloropicolinic acid (picloram) were studied in distilled water, natural water samples, fulvic acid solutions, and solutions containing iron (III) and/or hydrogen peroxide to determine the effect...

  20. Crystal structure of 4,4'-di-bromo-2',5'-dimeth-oxy-[1,1'-biphen-yl]-2,5-dione (BrHBQBr).

    PubMed

    Meany, Joseph E; Kelley, Steven P; Metzger, Robert M; Rogers, Robin D; Woski, Stephen A

    2015-12-01

    In the title compound, C14H10Br2O4, the dihedral angle between the aromatic rings is 67.29 (19)°. Both meth-oxy-group C atoms lie close to the plane of their attached ring [deviations = -0.130 (4) and 0.005 (5) Å]. In the crystal, mol-ecules pack in a centrosymmetric fashion and inter-act via a mixture of weak π-π stacking inter-actions [centroid-centoid separations = 4.044 (2) and 4.063 (3) Å], weak C-H⋯O hydrogen bonding, and Br⋯Br halogen bonding. This induces a geometry quite different than that predicted by theory. PMID:26870403

  1. Comparison of 2,2',4,4',5,5'-hexachloro(/sup 14/C)biphenyl levels in different adipose tissues of dogs and monkeys

    SciTech Connect

    Ryerson, B.A.; Carter, D.E.; Sipes, I.G.

    1984-02-01

    The polychlorinated biphenyl isomer, 2,2',4,4',5,5'-hexachloro(/sup 14/C)biphenyl (2,4,5-HCB) was administered as a single iv dose at 0.6 mg/kg to dogs and monkeys. Adipose tissue, which included omentum, pericardial, perirenal, peritesticular, and subcutaneous fat, and blood were collected at various termination times and analyzed for total /sup 14/C and the parent hexachlorobiphenyl (HCB). Significant differences (p less than 0.0005) in the total hexachlorobiphenyl concentration as measured by total radioactivity (/sup 14/C equivalents) were noted in the various adipose tissues and in the same adipose tissues with time. Peritesticular fat was consistently lower in the concentration of /sup 14/C equivalents than the other adipose tissues, which were nearly equal. The concentrations in subcutaneous fat samples were inconsistent. Total /sup 14/C equivalent concentrations in the adipose tissues either peaked or reached a maximum at Day 1 and Day 4 for dog and monkey, respectively. However, parent HCB fat/blood ratios continually increased over the time course of the experiment, because concentrations in blood decreased more rapidly than those in adipose tissue.

  2. Synthesis, antitumor evaluation and 3D-QSAR studies of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives.

    PubMed

    Xu, Feng; Yang, Zhen-Zhen; Ke, Zhong-Lu; Xi, Li-Min; Yan, Qi-Dong; Yang, Wei-Qiang; Zhu, Li-Qing; Lin, Fei-Lei; Lv, Wei-Ke; Wu, Han-Gui; Wang, John; Li, Hai-Bo

    2016-10-01

    A series of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives have been synthesized and their structures were confirmed by single-crystal X-ray diffraction. Compared to some reported structures of 1,6-dihydro-1,2,4,5-tetrazine, these compounds can't be considered as having homoaromaticity. Their antiproliferative activities were evaluated against MCF-7, Bewo and HL-60 cells in vitro. Two compounds were highly effective against MCF-7, Bewo and HL-60 cells with IC50 values in 0.63-13.12μM. Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were carried out on 51 [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives with antiproliferative activity against MCF-7 cell. Models with good predictive abilities were generated with the cross validated q(2) values for CoMFA and CoMSIA being 0.716 and 0.723, respectively. Conventional r(2) values were 0.985 and 0.976, respectively. The results provide the tool for guiding the design and synthesis of novel and more potent tetrazine derivatives. PMID:27597251

  3. Reactions of organyl and silyl alanes with 1,3,4,5,6-pentamethyl-2-aminoborazine.

    PubMed

    Fan, Maomin; Duesler, Eileen N; Nöth, Heinrich; Paine, Robert T

    2010-03-15

    The reactions of (Me(3)Si)(3)Al, Me(3)Al, Et(3)Al, and i-Bu(3)Al with 1,3,4,5,6-pentamethyl-2-aminoborazine have been examined. An amine alane adduct (Me(3)Si)(3)Al.NH(2)B(3)(Me)(2)N(3)Me(3) (1) and several elimination products [(Me(3)Si)(2)AlN(H)B(3)(Me)(2)N(3)Me(3)](2) (2), [(Me(3)SiAl)(4)(Me(3)SiN)(3)NH] (3), [Me(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (4), [Et(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (5), and [i-Bu(2)AlN(H) B(3)(Me)(2)N(3)Me(3)](2) (6) have been isolated. Compounds 1, 2, 4-6 have been spectroscopically characterized, and single crystal X-ray diffraction structure determinations have been completed for 1-4 and 6. The molecular chemistry provides insight into the reaction of Me(3)Al and 1,3,5-N-trimethyl-2,4,6-B-triaminoborazine that, upon pyrolysis, produces AlN/BN composite ceramic materials. PMID:20158196

  4. 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

  5. Facile Synthesis and NO-Generating Property of 4H-[1,2,5]Oxadiazolo[3,4-d]pyrimidine-5,7-dione 1-Oxides.

    PubMed

    Sako, Magoichi; Oda, Souichi; Ohara, Seiji; Hirota, Kosaku; Maki, Yoshifumi

    1998-10-01

    4H-[1,2,5]Oxadiazolo[3,4-d]pyrimidine-5,7-dione 1-oxides (2) are conveniently prepared in high yields by the oxidative intramolecular cyclization of 6-amino-5-nitro-1H-pyrimidine-2,4-diones (1) employing iodosylbenzene diacetate as an oxidant in the presence of lithium hydride. The generation of nitric oxide (NO) and NO-related species from 2 occurs in the presence of thiols such as N-acetylcysteamine, cysteine, and glutathione under physiological conditions. The evidence for the NO generation derives from mechanistic interpretations for the reaction of 2 with thiols and other chemical observations. PMID:11672316

  6. Application of the Novel 5-chloro-2,2,3,3,4,4,5,5-octafluoro-1-pentyl Chloroformate Derivatizing Agent for the Direct Determination of Highly Polar Water Disinfection Byproducts

    EPA Science Inventory

    A novel derivatizing agent, 5-chloro-2,2,3,3,4,4,5,5-octafluoropentyl chloroformate (ClOFPCF), was synthesized and tested as a reagent for direct water derivatization of highly polar and hydrophilic analytes. Its analytical performance satisfactorily compared to a perfluorinated ...

  7. Transcription factor IRF5 drives P2X4R+-reactive microglia gating neuropathic pain

    PubMed Central

    Masuda, Takahiro; Iwamoto, Shosuke; Yoshinaga, Ryohei; Tozaki-Saitoh, Hidetoshi; Nishiyama, Akira; Mak, Tak W.; Tamura, Tomohiko; Tsuda, Makoto; Inoue, Kazuhide

    2014-01-01

    In response to neuronal injury or disease, microglia adopt distinct reactive phenotypes via the expression of different sets of genes. Spinal microglia expressing the purinergic P2X4 receptor (P2X4R) after peripheral nerve injury (PNI) are implicated in neuropathic pain. Here we show that interferon regulatory factor-5 (IRF5), which is induced in spinal microglia after PNI, is responsible for direct transcriptional control of P2X4R. Upon stimulation of microglia by fibronectin, IRF5 induced de novo expression of P2X4R by directly binding to the promoter region of the P2rx4 gene. Mice lacking Irf5 did not upregulate spinal P2X4R after PNI, and also exhibited substantial resistance to pain hypersensitivity. Furthermore, we found that expression of IRF5 in microglia is regulated by IRF8. Thus, an IRF8-IRF5 transcriptional axis may contribute to shifting spinal microglia toward a P2X4R-expressing reactive state after PNI. These results may provide a new target for treating neuropathic pain. PMID:24818655

  8. Crystal structure of 4-[benzylideneamino]-3-thiophen-2-yl-methyl-4,5-dihydro-1H-[1,2,4] triazole-5-one

    SciTech Connect

    Tanak, H.

    2013-12-15

    The crystal structure of the title compound C{sub 14}H{sub 12}N{sub 4}OS was determined by the X-ray diffraction method. The compound crystallizes in the triclinic space group P-bar1 with Z = 2. The molecule is not planar: the dihedral angle between the triazole and thiophene rings is 73.98(2)°, and that between the triazole and benzene rings is 4.05(2)°. The thiophene ring is disordered over two positions, which are approximately parallel and oppositely oriented. The major component refined to a site-occupancy factor of 0.573(3). An intramolecular C-H...O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of N-H...O interactions (to the same O atom as acceptor), forming inversion dimers. The crystal packing is also stabilized by π-π interactions [centroid-centroid distance is 3.978 Å].

  9. Molecular and crystal structure of 3-benzyl-4-(4-carboxyphenyl)-4,5-dihydro-1 H-1,2,4-triazol-5-one

    NASA Astrophysics Data System (ADS)

    Tanak, H.

    2014-12-01

    The molecular structure of the title compound C16H13N3O3 was characterized by single crystal X-ray diffraction method. The compound crystallizes in the triclinic space group with Z = 4 in the unit cell. In the asymmetric unit of the title compound, there are two crystallographically independent molecules, designated A and B. In the crystal structure, the phenyl and benzoic acid ring systems are bridged by 1,2,4-triazole ring for both independent molecules. The ring systems are perfectly planar for both molecules but the whole molecule is not planar. The crystal structure is stabilized by N-H⋯O and O-H⋯O type classical intermolecular hydrogen bonds. In the crystal, N-H⋯O and O-H⋯O hydrogen bonds link the molecules into one-dimensional infinite chains along direction. The crystal packing is also stabilized by C-H⋯π interactions.

  10. 2,4,5,2',4',5'-Hexachlorobiphenyl-lipoprotein (LDL, HDL, VLDL) interaction and induced lipidosis in cultured skin fibroblasts

    SciTech Connect

    Kling, D.; Becker, M.M.; Kruth, H.S.; Gamble, W.

    1984-06-01

    2,4,5,2',4',5'-Hexachlorobiphenyl (HCB) induced cytoplasmic inclusions and lipidosis in normal (AG1437) and hypercholesterolemic (GM488) human skin fibroblasts. Quantitative and qualitative microscopic fluorescence analysis showed that the cytoplasmic inclusions are formed as early as 3 hr after treatment with HCB. The inclusions contain lipids but no detectable nonesterified cholesterol or cholesteryl ester. High density lipoproteins (HDL), low density lipoproteins (LDL), and very low density lipoproteins (VLDL) facilitate the apparent uptake of HCB by skin fibroblasts. HDL and LDL appeared to reverse the induction of cytoplasmic inclusions and lipidosis when cells were pretreated with HCB, the HCB was removed from media, and the cells were incubated with LDL or HDL. The results suggest that lipoproteins participate in the uptake and egress of HCB from skin fibroblasts.

  11. 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.

  12. Influence of 2,2',4,4',5,5'-hexachlorobiphenyl on the placental blood flow in Guinea pigs at a late stage of gestation

    SciTech Connect

    Hedman, C.; Bjellin, L.; Martensson, L.

    1985-12-01

    Three groups of primaparous pregnant guinea pigs were fed once daily with a total of either 0 (control group, n = 9), 3 (n = 8), or 30 mg (n = 9) of 2,2',4,4',5,5'-hexachlorobiphenyl (HCB) starting at Day 45 of gestation to evaluate the effects of HCB on placental perfusion. The guinea pigs were separated into their groups randomly. At Day 63 of gestation the organ blood flow was determined with microsphere technique in the awake animal. The results show a statistically significant decrease in the placental blood flow and an increase in the pulmonary blood flow in the animals fed with 30 mg HCB compared to the control groups. A higher incidence of resorptions in fetuses is shown in both treatment groups compared to the control group. It is concluded that ecologically relevant doses of polychlorinated biphenyls might cause a deterioration in the placental function by reducing its blood flow.

  13. Analysis of the Rotational Spectra of 2,3,4,5,6-PENTAFLUOROTOLUENE and 1-CHLORO-2,3,4,5,6-PENTAFLUOROBENZENE

    NASA Astrophysics Data System (ADS)

    Osthoff, Ashley A.; Peebles, Rebecca A.; Peebles, Sean A.; Grubbs, Garry S. Grubbs, II; Cooke, Stephen A.; Pate, Brooks H.; Neill, Justin L.; Muckle, Matt T.

    2009-06-01

    The microwave spectra of two substituted pentafluorobenzenes have been obtained. 2,3,4,5,6-Pentafluorotoluene was measured using the FTMW spectrometer at Eastern Illinois University and the chirped-pulse FTMW spectrometer at University of North Texas. The heavy atom structure has been obtained from the assigned ^{13}C transitions and is in reasonable agreement with ab initio calculations at the MP2/6-311++G(2d, 2p) level. The ground state rotational constants are A = 1036.61253(10) MHz, B = 1030.94126(10) MHz, and C = 516.92062(9) MHz, and the single dipole moment component is μ_b = 1.98(17) D. Very small splittings for many of the assigned transitions and multiple, as yet unassigned, lines were presumably due to excited torsional states of the methyl group. In a related study, the microwave spectrum of 1-chloro-2,3,4,5,6-pentafluorobenzene was obtained for both the ^{35}Cl and the ^{37}Cl isotopologues using the chirped-pulse microwave spectrometer at University of Virginia. The preliminary ground state rotational constants for this compound are A = 1028.5403(14) MHz, B = 751.8198(3) MHz and C = 434.3533(4) MHz for ^{35}Cl and A = 1028.5435(7) MHz, B = 734.4786(2) MHz and C = 428.5082(2) MHz for ^{37}Cl. Initial fits of the nuclear quadrupole coupling constants give χ_{aa} = -79.512(15) MHz, χ_{bb} = 43.593(8) MHz, χ_{cc} = 35.92(2) MHz for the ^{35}Cl species and χ_{aa} = -62.68(2) MHz, χ_{bb} = 34.38(4) MHz, χ_{cc} = 28.29(17) MHz for the ^{37}Cl species. These results will be compared with pentafluorotoluene to observe the effects on the structure of the benzene ring when substituting a chlorine atom for a methyl group.

  14. 5-(4-Fluoro-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2010-01-01

    The title compound, C(13)H(11)FO(4), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 4-fluoro-benz-alde-hyde in ethanol. The 1,3-dioxane ring adopts an envelope conformation. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:21588707

  15. Intramolecular hydrogen bonding and vibrational assignment of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione

    NASA Astrophysics Data System (ADS)

    Afzali, R.; Vakili, M.; Nekoei, A.-R.; Tayyari, S. F.

    2014-11-01

    Intramolecular hydrogen bonding (IHB) and vibrational frequencies of 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione (TFDMHD) have been investigated by means of density functional theory (DFT) calculations, Atoms in Molecules (AIM) analysis, natural bond orbital (NBO) theory, and IR and Raman spectroscopies. The results are compared with those of 1,1,1-trifluoro-2,4-pentanedione (TFAA) and 5,5-dimethyl hexane-2,4-dione (DMHD). The hydrogen bonding energies (EHB) of the most stable chelated enol forms, obtained by AIM theory are in the range of 17.1-20.0 kcal/mol. The IR and Raman spectra of TFDMHD and its deuterated analog were clearly assigned. Comparing the calculated and experimental band frequencies and intensities suggests coexisting of three stable cis-enol forms in comparable proportions in the sample. The theoretical calculations and spectroscopic results indicate that the IHB strength of TFDMHD is between those of TFAA and DMHD.

  16. Fluorine for Hydrogen Exchange in the Hydrofluorobenzene Derivatives C6HxF(6-x), where x = 2, 3, 4 and 5 by Monomeric [1,2,4-(Me3C)3C5H2]2CeH; The Solid State Isomerization of [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,5-C6HF4) to [1,2,4-(Me3C)3C5H2]2Ce(2,3,4,6-C6HF4)

    SciTech Connect

    Andersen, Richard; Werkema, Evan L.; Andersen, Richard A.

    2008-04-21

    The reaction between monomeric bis(1,2,4-tri-t-butylcyclopentadienyl)cerium hydride, Cp'2CeH, and several hydrofluorobenzene derivatives is described. The aryl derivatives that are the primary products, Cp'2Ce(C6H5-xFx) where x = 1,2,3,4, are thermally stable enough to be isolated in only two cases, since all of them decompose at different rates to Cp'2CeF and a fluorobenzyne; the latter is trapped by either solvent when C6D6 is used or by a Cp'H ring when C6D12 is the solvent. The trapped products are identified by GCMS analysis after hydrolysis. The aryl derivatives are generated cleanly by reaction of the metallacycle, Cp'((Me3C)2C5H2C(Me2)CH2)Ce, with a hydrofluorobenzene and the resulting arylcerium products, in each case, are identified by their 1H and 19F NMR spectra at 20oC. The stereochemical principle that evolves from these studies is that the thermodynamic isomer is the one in which the CeC bond is flanked by two ortho-CF bonds. This orientation is suggested to arise from the negative charge that is localized on the ipso-carbon atom due to Co(delta+)-Fo(delta-) polarization. The preferred regioisomer is determined by thermodynamic rather than kinetic effects; this is illustrated by the quantitative, irreversible solid-state conversion at 25oC over two months of Cp'2Ce(2,3,4,5-C6HF4) to Cp'2Ce(2,3,4,6-C6HF4), an isomerization that involves a CeC(ipso) for C(ortho)F site exchange.

  17. Preparation, GIAO NMR Calculations and Acidic Properties of Some Novel 4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives with Their Antioxidant Activities

    PubMed Central

    Yüksek, Haydar; Alkan, Muzaffer; Cakmak, Ismail; Ocak, Zafer; Bahçeci, Şule; Calapoğlu, Mustafa; Elmastaş, Mahfuz; Kolomuç, Ali; Aksu, Havva

    2008-01-01

    Six novel 3-alkyl(aryl)-4-(p-nitrobenzoylamino)-4,5-dihydro-1H-1,2,4-triazol-5- ones (2a-f) were synthesized by the reactions of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H- 1,2,4-triazol-5-ones (1a-f) with p-nitrobenzoyl chloride and characterized by elemental analyses and IR, 1H-NMR, 13C-NMR and UV spectral data. The newly synthesized compounds 2 were titrated potentiometrically with tetrabutylammonium hydroxide in four non-aqueous solvents such as acetone, isopropyl alcohol, tert-butyl alcohol and N,N-dimethylformamide, and the half-neutralization potential values and the corresponding pKa values were determined for all cases. Thus, the effects of solvents and molecular structure upon acidity were investigated. In addition, isotropic 1H and 13C nuclear magnetic shielding constants of compounds 2 were obtained by the gauge-including-atomic-orbital (GIAO) method at the B3LYP density functional level. The geometry of each compound has been optimized using the 6-311G basis set. Theoretical values were compared to the experimental data. Furthermore, these new compounds and five recently reported 3-alkyl-4-(2-furoylamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (3a–c,e,f) were screened for their antioxidant activities. PMID:19325716

  18. 40 CFR Table C-4 to Subpart C of... - Test Specifications for PM10, PM2.5 and PM10-2.5 Candidate Equivalent Methods

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 5 2010-07-01 2010-07-01 false Test Specifications for PM10, PM2.5 and PM10-2.5 Candidate Equivalent Methods C Table C-4 to Subpart C of Part 53 Protection of Environment... Pt. 53, Subpt. C, Table C-4 Table C-4 to Subpart C of Part 53—Test Specifications for PM10, PM2.5...

  19. 40 CFR Table C-4 to Subpart C of... - Test Specifications for PM10, PM2.5 and PM10-2.5 Candidate Equivalent Methods

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 5 2011-07-01 2011-07-01 false Test Specifications for PM10, PM2.5 and PM10-2.5 Candidate Equivalent Methods C Table C-4 to Subpart C of Part 53 Protection of Environment... Pt. 53, Subpt. C, Table C-4 Table C-4 to Subpart C of Part 53—Test Specifications for PM10, PM2.5...

  20. Fabrication and Characterization of Mn0.5Zn0.5Fe2O4 Magnetic Nanofibers

    NASA Astrophysics Data System (ADS)

    Xiang, Jun; Shen, Xiang-Qian; Song, Fu-Zhan; Meng, Xian-Feng

    2010-01-01

    Mn0.5Zn0.5Fe2O4 Magnetic nanofibers were fabricated by calcining electrospun polymer/inorganic composite nanofibers and characterized by thermogravimetric and differential thermal analysis, x-ray diffraction, field emission scanning electron microscopy, high resolution transmission electron microscopy and a vibrating sample magnetometer. The experimental results show that the pure spinel structure is basically formed when the composite nanofibers are calcined at 450°C for 2h. With the increasing calcination temperature, both the saturation magnetization and coercivity of nanofiber samples increase initially along with the growth of Mn0.5Zn0.5Fe2O4 nanocrystals contained in the nanofibers. However, when the calcination temperature reaches 550°C, the saturation magnetization of nanofibers starts to dramatically decrease owing to the formation of the α-Fe2O3 phase at this temperature. The prepared Mn0.5Zn0.5Fe2O4 nanofibers calcined at 500°C for 2h have diameters ranging from 100 to 200nm. Their saturation magnetization and coercivity are 12.37 emu/g and 4.81 kA/m at room temperature, respectively.

  1. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  2. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  3. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  4. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  5. 40 CFR 721.5281 - 2-Naphthalenesulfonic acid, 3-[[4-[(2,4-dimethyl-6-sulfophenyl)azo]-2-methoxy-5-methylphenyl]azo...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2-Naphthalenesulfonic acid, 3- -2-methoxy-5-methylphenyl]azo]-4-hydroxy-7-(phenylamino)-, sodium salt, compd. With 2,2â²,2â³-nitrilotris (9CI). 721.5281 Section 721.5281 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT...

  6. Crystal structure of hexa-prop-2-en-1-yl 4,4',4'',4''',4'''',4'''''-[1,3,5,2λ(5),4λ(5),6λ(5)-tri-aza-triphosphinine-2,2,4,4,6,6-hexa-yl-hexa-kis-(-oxy)]hexa-benzoate.

    PubMed

    Zhu, Jing; Li, Qian; Zheng, Fu-Wei; He, Juan; Qu, Ling-Bo

    2015-12-01

    In the title compound, C60H54N3O18P3, the central phosphazene ring is essentially planar, with an r.m.s. deviation of the six fitted atoms of 0.068 Å. The P-N bond lengths are within the narrow range 1.575 (2)-1.585 (2) Å, indicating the electrons are delocalized within the ring. The two ethenyl benzoate substituents on each P atom are located up and down with respect to the plane of the central P3N3 ring. The atoms of two terminal propenyl groups are disordered over two sets of sites, with refined site-occupancy ratios of 0.249 (12):0.751 (12) and 0.476 (9):0.524 (9). No intermolecular interactions are observed. PMID:26870548

  7. Synthesis, experimental, theoretical characterization and biological activities of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione

    NASA Astrophysics Data System (ADS)

    Koparir, Metin; Orek, Cahit; Koparir, Pelin; Sarac, Kamiran

    2013-03-01

    This work presents the characterization of 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione (III) by quantum chemical calculations and spectral techniques. The molecular geometry, vibrational frequencies and gauge including atomic orbital (GIAO) 1H and 13C NMR chemical shift values of III in the ground state have been calculated using the density functional method (B3LYP) with the 6-31G(d) basis set. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by DFT calculations with respect to the selected torsion angle, which was varied from -180° to +180° in steps of 10°. The energetic behavior of III in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model (PCM). The predicted nonlinear optical properties of III are greater than ones of urea. In addition, DFT calculations of molecular electrostatic potentials and frontier molecular orbitals of III were carried out at the B3LYP/6-31G(d) level of theory. The title compound was screened for antibacterial, antifungal and antioxidant activities.

  8. Biotransformation of 2,4,6-trinitrotoluene with Phanaerochaete chrysosporium in agitated cultures at pH 4. 5

    SciTech Connect

    Hawari, J.; Halasz, A.; Beaudet, S.; Paquet, L. . Biotechnology Research Inst.); Ampleman, G.; Thiboutot, S. . Defence Research Establishment Valcartier)

    1999-07-01

    The biotransformation of 2,4,6-trinitrotoluene (TNT) by Phanerochaete chrysosporium with molasses and citric acid at pH 4.5 was studied. In less than 2 weeks, TNT disappeared completely, but mineralization did not exceed 1%. A time study revealed the presence of several intermediates, marked by the initial formation of two monohydroxylaminodinitrotoluenes (2- and 4-HADNT) followed by their successive transformation to several other products, including monoaminodinitrotoluenes (ADNT). A group of nine acylated intermediates were also detected. They included 2-N-acetylamido-4,6-dinitrotoluene and its p isomer, 2-formylamido-4,6-dinitrotoluene and its p isomer (as acylated ADNT), 4-N-acetylamino-2-amino-6-nitrotoluene and 4-N-formylamido-2-amino-6-nitrotoluene (as acetylated DANT), 4-N-acetylhydroxy-2,6-dinitrotoluene and 4-N-acetoxy-2,6-dinitrotoluene (as acetylated HADNT), and finally 4-N-acetylamido-2-hydroxylamino-6-nitrotoluene. Furthermore, a fraction of HADNTs were found to rearrange to their corresponding phenolamines, while another group dimerized to azoxytoluenes which in turn transformed to azo compounds and eventually to the corresponding hydrazo derivatives. After 30 days, all of these metabolites, except traces of 4-ADNT and the hydrazo derivatives, disappeared, but mineralization did not exceed 10% even after the incubation period was increased to 120 days.

  9. Solitary Magnons in the S=5/2 Antiferromagnet CaFe_{2}O_{4}.

    PubMed

    Stock, C; Rodriguez, E E; Lee, N; Green, M A; Demmel, F; Ewings, R A; Fouquet, P; Laver, M; Niedermayer, Ch; Su, Y; Nemkovski, K; Rodriguez-Rivera, J A; Cheong, S-W

    2016-07-01

    CaFe_{2}O_{4} is a S=5/2 anisotropic antiferromagnet based upon zig-zag chains having two competing magnetic structures, denoted as the A (↑↑↓↓) and B (↑↓↑↓) phases, which differ by the c-axis stacking of ferromagnetic stripes. We apply neutron scattering to demonstrate that the competing A and B phase order parameters result in magnetic antiphase boundaries along c which freeze on the time scale of ∼1  ns at the onset of magnetic order at 200 K. Using high resolution neutron spectroscopy, we find quantized spin wave levels and measure 9 such excitations localized in regions ∼1-2 c-axis lattice constants in size. We discuss these in the context of solitary magnons predicted to exist in anisotropic systems. The magnetic anisotropy affords both competing A+B orders as well as localization of spin excitations in a classical magnet. PMID:27419585

  10. Ethyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-1,2,3,4-tetra­hydro­pyrimidine-5-carboxyl­ate

    PubMed Central

    Nayak, Susanta K.; Venugopala, K. N.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Row, Tayur N. Guru

    2011-01-01

    In the title compound, C15H16N2O4S, the dihedral angles between the planes of the benzodioxole and ester groups and the plane of the six-membered tetra­hydro­pyrimidine ring are 89.5 (1) and 20.2 (1)°, respectively. Inter­molecular N—H⋯S hydrogen bonds assemble the mol­ecules into dimers, which are further connected via N—H⋯O inter­actions into chains parallel to [010]. Weak C—H⋯S and C—H⋯π inter­actions enhance the stability of the crystal structure. PMID:22220078

  11. 40 CFR Table C-4 to Subpart C of... - Test Specifications for PM10, PM2.5 and PM10-2.5 Candidate Equivalent Methods

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 6 2012-07-01 2012-07-01 false Test Specifications for PM10, PM2.5 and... Pt. 53, Subpt. C, Table C-4 Table C-4 to Subpart C of Part 53—Test Specifications for PM10, PM2.5 and PM10-2.5 Candidate Equivalent Methods Specification PM10 PM2.5 Class I Class II Class III...

  12. Control of diverse subcellular processes by a single multi-functional lipid phosphatidylinositol 4,5-bisphosphate [PI(4,5)P2].

    PubMed

    Kolay, Sourav; Basu, Urbashi; Raghu, Padinjat

    2016-06-15

    Phosphatidylinositol 4,5-bisphosphate [PI(4,5)P2] is a multi-functional lipid that regulates several essential subcellular processes in eukaryotic cells. In addition to its well-established function as a substrate for receptor-activated signalling at the plasma membrane (PM), it is now recognized that distinct PI(4,5)P2 pools are present at other organelle membranes. However, a long-standing question that remains unresolved is the mechanism by which a single lipid species, with an invariant functional head group, delivers numerous functions without loss of fidelity. In the present review, we summarize studies that have examined the molecular processes that shape the repertoire of PI(4,5)P2 pools in diverse eukaryotes. Collectively, these studies indicate a conserved role for lipid kinase isoforms in generating functionally distinct pools of PI(4,5)P2 in diverse metazoan species. The sophistication underlying the regulation of multiple functions by PI(4,5)P2 is also shaped by mechanisms that regulate its availability to enzymes involved in its metabolism as well as molecular processes that control its diffusion at nanoscales in the PM. Collectively, these mechanisms ensure the specificity of PI(4,5)P2 mediated signalling at eukaryotic membranes. PMID:27288030

  13. Li0.5Al0.5Mg2(MoO4)3

    PubMed Central

    Ennajeh, Ines; Zid, Mohamed Faouzi; Driss, Ahmed

    2013-01-01

    The title compound, lithium/aluminium dimagnesium tetra­kis­[orthomolybdate(VI)], was prepared by a solid-state reaction route. The crystal structure is built up from MgO6 octa­hedra and MoO4 tetra­hedra sharing corners and edges, forming two types of chains running along [100]. These chains are linked into layers parallel to (010) and finally linked by MoO4 tetra­hedra into a three-dimensional framework structure with channels parallel to [001] in which lithium and aluminium cations equally occupy the same position within a distorted trigonal–bipyramidal coordination environment. The title structure is isotypic with LiMgIn(MoO4)3, with the In site becoming an Mg site and the fully occupied Li site a statistically occupied Li/Al site in the title structure. PMID:24426975

  14. Fluorinated electrolyte for 4.5 V Li(Ni0.4Mn0.4Co0.2)O2/graphite Li-ion cells

    NASA Astrophysics Data System (ADS)

    Xia, Jian; Nie, M.; Burns, J. C.; Xiao, A.; Lamanna, W. M.; Dahn, J. R.

    2016-03-01

    A fluorinated electrolyte mixture, containing 1 M LiPF6/fluoroethylene carbonate:bis (2,2,2-trifluoroethyl) carbonate (1:1 w:w) with prop-1-ene-1,3-sultone as an electrolyte additive exhibited promising cycling and storage performance in Li(Ni0.4Mn0.4Co0.2)O2/graphite pouch type Li-ion cells tested to 4.5 V. The prop-1-ene-1,3-sultone additive was added to help control gas evolution in the fluorinated electrolyte cells, which was improved but still problematic even with the additive. Cells with the fluorinated electrolyte demonstrated higher impedance in early cycles compared to cells with carbonate solvents and state of the art additives. Symmetric cells were used to show this high impedance originated at the negative electrode/electrolyte interface. Nevertheless, in charge-discharge cycling tests to 4.5 V, cells with the fluorinated electrolyte and 1, 2 or 3% prop-1-ene-1,3-sultone additive, outperformed all non-fluorinated electrolytes with all additives tested. With further work, these, or other fluorinated carbonates, coupled with appropriate additives, may represent a viable path to NMC/graphite cells that can operate to 4.5 V and above.

  15. RACK1 and β-arrestin2 attenuate dimerization of PDE4 cAMP phosphodiesterase PDE4D5.

    PubMed

    Bolger, Graeme B

    2016-07-01

    PDE4 family cAMP-selective cyclic nucleotide phosphodiesterases are important in the regulation of cAMP abundance in numerous systems, and thereby play an important role in the regulation of PKA and EPAC activity and the phosphorylation of CREB. We have used the yeast 2-hybrid system to demonstrate recently that long PDE4 isoforms form homodimers, consistent with data obtained recently by structural studies. The long PDE4 isoform PDE4D5 interacts selectively with β-arrestin2, implicated in the regulation of G-protein-coupled receptors and other cell signaling components, and also with the β-propeller protein RACK1. In the present study, we use 2-hybrid approaches to demonstrate that RACK1 and β-arrestin2 inhibit the dimerization of PDE4D5. We also show that serine-to-alanine mutations at PKA and ERK1/2 phosphorylation sites on PDE4D5 detectably ablate dimerization. Conversely, phospho-mimic serine-to-aspartate mutations at the MK2 and oxidative stress kinase sites ablate dimerization. Analysis of PDE4D5 that is locked into the dimeric configuration by the formation of a trans disulfide bond between Ser261 and Ser602 shows that RACK1 interacts strongly with both the monomeric and dimeric forms, but that β-arrestin2 interacts exclusively with the monomeric form. This is consistent with the concept that β-arrestin2 can preferentially recruit the monomeric, or "open," form of PDE4D5 to β2-adrenergic receptors, where it can regulate cAMP signaling. PMID:26257302

  16. 40 CFR 180.1065 - 2-Amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo(1,5-alpha)pyrimidin-5-one; exemption from the...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-Amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo(1,5-alpha)pyrimidin-5-one; exemption from the requirement of a tolerance. The inert ingredient, 2-amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo(1,5-alpha... 40 Protection of Environment 23 2010-07-01 2010-07-01 false...

  17. 40 CFR 180.1065 - 2-Amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo(1,5-alpha)pyrimidin-5-one; exemption from the...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-Amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo(1,5-alpha)pyrimidin-5-one; exemption from the requirement of a tolerance. The inert ingredient, 2-amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo(1,5-alpha... 40 Protection of Environment 24 2011-07-01 2011-07-01 false...

  18. Preparations, structures and properties of heterobimetallic complexes based on tetrahydrofuran-2,3,4,5-tetracarboxylate

    NASA Astrophysics Data System (ADS)

    Jia, Tian-Jing; Li, Shu-Mu; Cao, Wei; Li, Li-Cun; Zheng, Xiang-Jun; Yuan, Da-Qiang

    2013-05-01

    Transition heterobimetallic metal-organic frameworks based on tetrahydrofuran-2,3,4,5-tetracarboxylicate (FTA), namely [M(H2O)6][Cu2M(FTA)2(H2O)24H2O [M=Mn (1), Co (2)], and [CuZn(FTA)(H2O)5]·H2O (3) have been synthesized and characterized. Single-crystal X-ray diffraction indicates that complexes 1 and 2 are isomorphic. In 1 and 2, FTA ligand links the metal ions to a 2-D wave-like negative-charged layer with a topology of {4;62}2{4;63;82}2{6}. They possess 1-D channels with [M(H2O)6]2+ and lattice water molecules enclathrated. While in the complex 3, Cu2+ and Zn2+ ions are bridged by FTA to a 2-D neutral layer structure with a {8}2{84;122} topology. Magnetic properties of 1-3 were analyzed in connection with their structures, which show that there exist weak antiferromagnetic interactions between metal ions.

  19. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 11 CFR 100.3. (e) The following are examples of political committees: (1) Principal campaign... as a political committee under 11 CFR 100.5 must register with the Commission pursuant to 11 CFR part... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that...

  20. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 11 CFR 100.3. (e) The following are examples of political committees: (1) Principal campaign... as a political committee under 11 CFR 100.5 must register with the Commission pursuant to 11 CFR part... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that...

  1. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 11 CFR 100.3. (e) The following are examples of political committees: (1) Principal campaign... as a political committee under 11 CFR 100.5 must register with the Commission pursuant to 11 CFR part... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that...

  2. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 11 CFR 100.3. (e) The following are examples of political committees: (1) Principal campaign... as a political committee under 11 CFR 100.5 must register with the Commission pursuant to 11 CFR part... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that...

  3. 11 CFR 100.5 - Political committee (2 U.S.C. 431 (4), (5), (6)).

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 11 CFR 100.3. (e) The following are examples of political committees: (1) Principal campaign... as a political committee under 11 CFR 100.5 must register with the Commission pursuant to 11 CFR part... delegate at 11 CFR 110.14(b)(1).) (6) Leadership PAC. Leadership PAC means a political committee that...

  4. 5-(3,4-Dimethyl-benzyl-idene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

    PubMed

    Zeng, Wu-Lan

    2011-06-01

    The title compound, C(15)H(16)O(4), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 3,4-dimethyl-benzaldehyde in ethanol. The 1,3-dioxane ring exhibits an envelope conformation. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds, forming chains parallel to the b axis. PMID:21754745

  5. PTEN interaction with tethered bilayer lipid membranes containing PI(4,5)P2

    NASA Astrophysics Data System (ADS)

    Moldovan, R.; Shenoy, S.; Shekhar, P.; Kalinowski, A.; Gericke, A.; Heinrich, F.; Loesche, M.

    2009-03-01

    Synthetic lipid membrane models are frequently used for the study of biophysical processes at cell membranes. We use a robust membrane model, the tethered bilayer lipid membrane (tBLM), based on a (C14)2-(PEO)6-thiol anchor, WC14 [1]. Such membranes can be prepared to contain single phospholipids or complex lipid mixtures [2], including functional lipids involved in cell signaling, such as the highly charged phosphatidylinositol phosphates (PIPs). To study the interaction between the tumor suppressor PTEN (phosphatase and tensin homologue deleted on chromosome 10) and model membranes we have incorporated phosphatidylinositol-4,5-bisphosphate (PI(4,5)P2) in tBLMs and use fluorescence correlation spectroscopy (FCS), neutron reflectometry (NR) and surface plasmon resonance (SPR) for their characterization. NR shows that tBLMs formed with PI(4,5)P2 are complete. FCS of labeled PI(4,5)P2 shows that diffusion occurs at the time scale characteristic of membrane-incorporated lipid. Finally, SPR shows specific binding of PTEN to the model membrane thus confirming the incorporation of PI(4,5)P2 into the tBLM. [1] McGillivray et al, Biointerphases 2, 21-33 (2007) [2] Heinrich et al, Langmuir, submitted

  6. Thermally Tunable Dual Emission of the d(8)-d(8) Dimer [Pt2(μ-P2O5(BF2)2)4](4).

    PubMed

    Hofbeck, Thomas; Lam, Yan Choi; Kalbáč, Martin; Záliš, Stanislav; Vlček, Antonín; Yersin, Hartmut

    2016-03-01

    High-resolution fluorescence, phosphorescence, as well as related excitation spectra, and, in particular, the emission decay behavior of solid [Bu4N]4[Pt2(μ-P2O5(BF2)2)4], abbreviated Pt(pop-BF2), have been investigated over a wide temperature range, 1.3-310 K. We focus on the lowest excited states that result from dσ*pσ (5dz(2)-6pz) excitations, i.e., the singlet state S1 (of (1)A2u symmetry in D4h) and the lowest triplet T1, which splits into spin-orbit substates A1u((3)A2u) and Eu((3)A2u). After optical excitation, an unusually slow intersystem crossing (ISC) is observed. As a consequence, the compound shows efficient dual emission, consisting of blue fluorescence and green phosphorescence with an overall emission quantum yield of ∼ 100% over the investigated temperature range. Our investigation sheds light on this extraordinary dual emission behavior, which is unique for a heavy-atom transition metal compound. Direct ISC processes in Pt(pop-BF2) are largely forbidden due to spin-, symmetry-, and Franck-Condon overlap-restrictions and, therefore, the ISC time is as long as 29 ns for T < 100 K. With temperature increase, two different thermally activated pathways, albeit still relatively slow, are promoted by spin-vibronic and vibronic mechanisms, respectively. Thus, distinct temperature dependence of the ISC processes results and, as a consequence, also of the fluorescence/phosphorescence intensity ratio. The phosphorescence lifetime also is temperature-dependent, reflecting the relative population of the triplet T1 substates Eu and A1u. The highly resolved phosphorescence shows a ∼ 220 cm(-1) red shift below 10 K, attributable to zero-field splitting of 40 cm(-1) plus a promoting vibration of 180 cm(-1). PMID:26909653

  7. Crystal structure of barium titanyl oxalate BaTiO(C 2O 4) 2 · 4.5H 2O

    NASA Astrophysics Data System (ADS)

    Loue¨r, M.; Loue¨r, D.; Gotor, F. J.; Criado, J. M.

    1991-06-01

    The hydrated phase of barium titanyl oxalate, BaTiO(C 2O 4) 2 · 4.5H 2O, is monoclinic with a = 13.382(2), b = 13.812(2), c = 14.044(2) Å, β = 91.48(1)°, space group P2 1/ n, Z = 8. The structure has been determined from Patterson and Fourier syntheses. The refinement was done by the method of least-squares. The final R values were R = 0.056 and R w = 0.079 for 3261 unique reflections. The structure is characterized by a body-centered arrangement of finite groups consisting of four vertex-sharing TiO 6 distorted octahedra. These groups are connected by barium polyhedra and oxalate groups. The study shows that the water molecule number is 4.5 by formula rather than 4 reported previously. This conclusion is supported by TG measurements.

  8. The Reaction of DABCO with 4-Chloro-5H-1,2,3-dithiazoles: Synthesis and Chemistry of 4-[N-(2-Chloroethyl)piperazin-1-yl]-5H-1,2,3-dithiazoles.

    PubMed

    Koyioni, Maria; Manoli, Maria; Koutentis, Panayiotis A

    2016-01-15

    N-(4-Chloro-5H-1,2,3-dithiazol-5-ylidene)anilines react with DABCO in hot PhCl to give N-{4-[N-(2-chloroethyl)piperazin-1-yl]-5H-1,2,3-dithiazol-5-ylidene}anilines in high yields (70-92%). The reaction also works with 4-chloro-5H-1,2,3-dithiazol-5-one and -thione, giving the corresponding products in 85% and 76% yields, respectively. While the reaction of several (4-chloro-5H-1,2,3-dithiazol-5-ylidene)methanes with DABCO failed to give {4-[N-(2-chloroethyl)piperazin-1-yl]-5H-1,2,3-dithiazol-5-ylidene}methanes, these can be prepared in moderate yields via classical cycloaddition-retrocycloaddition strategies from 4-[N-(2-chloroethyl)piperazin-1-yl]-5H-1,2,3-dithiazole-5-thione. The 2-chloroethyl moiety on selected dithiazoles was also modified without cleavage of the 1,2,3-dithiazole by reaction with various nucleophiles, giving access to 4-[N-(2-substituted)piperazin-1-yl]-5H-1,2,3-dithiazoles in moderate to high yields. PMID:26671065

  9. Synthesis and biological evaluation of 4-nitroindole derivatives as 5-HT2A receptor antagonists.

    PubMed

    Hayat, Faisal; Viswanath, Ambily Nath Indu; Pae, Ae Nim; Rhim, Hyewhon; Park, Woo-Kyu; Choo, Hea-Young Park

    2015-03-15

    A novel series of 4-nitroindole sulfonamides containing a methyleneamino-N,N-dimethylformamidine were prepared. The binding of these compounds to 5-HT2A and 5-HT2C was evaluated, and most of the compounds showed IC50 values of less than 1μM, and exhibited high selectivity for the 5-HT2C receptor. However, little selectivity was observed in the functional assay for 5-HT6 receptors. The computational modeling studies further validated the biological results and also demonstrated a reasonable correlation between the activity of compounds and the mode of superimposition with specified pharmacophoric features. PMID:25684421

  10. Physical chemistry of binary organic eutectic and monotectic alloys; 1,2,4,5-tetrachlorobenzene-β-naphthol and 1,2,4,5-tetramethylbenzene-succinonitrile systems

    NASA Astrophysics Data System (ADS)

    Rai, U. S.; Pandey, Pinky; Rai, R. N.

    2000-12-01

    Phase diagrams of 1,2,4,5-tetrachlorobenzene-β-naphthol and 1,2,4,5-tetramethylbenzene-succinonitrile systems which are organic analogues of a nonmetal-nonmetal and a nonmetal-metal system, respectively, show the formation of a simple eutectic (melting point 103.7°C) with 0.71 mole fraction of β-naphthol in the former case and a monotectic (melting point 76.0°C) with 0.07 mole fraction of succinonitrile and a eutectic (melting point 52.5°C) with 0.97 mole fraction of succinonitrile in the latter case. The growth behaviour of the pure components, the eutectics and the monotectic studied by measuring the rate of movement of the solid-liquid interface in a capillary, suggests that the data obey the Hillig-Turnbull equation, v= u(Δ T) n, where v is the growth velocity, Δ T is the undercooling and u and n are constants depending on the nature of the materials involved. From the values of enthalpy of fusion determined by the DSC method using Mettler DSC-4000 system, entropy of fusion, interfacial energy, enthalpy of mixing and excess thermodynamic functions were calculated. The optical microphotographs of pure components and polyphase materials show their characteristic features.

  11. Bioactive 1 4-Dihydroxy-5-phenyl-2-pyridinone alkaloids from Septoria pistaciarum

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Four new 1,4-dihydroxy-5-phenyl-2-pyridinone alkaloids (1-4) were isolated from an EtOAc extract of a culture medium of Septoria pistaciarum. The structures of these compounds were determined by spectroscopic methods, and the absolute configuration of the major compound 1 by X-ray crystallographic a...

  12. 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.

  13. Structural and magnetic properties of Co substituted Li0.5Fe2.5O4

    NASA Astrophysics Data System (ADS)

    Patil, R. P.; Patil, S. B.; Jadhav, B. V.; Delekar, S. D.; Hankare, P. P.

    2016-03-01

    Nanocrystalline Li0.5Fe2.5-xCoxO4 (2.5≥x≥0) system was prepared by sol-gel route. Formation of single phase cubic spinel structure for all the compositions was confirmed from their X-ray diffraction studies. These ferrite samples existed as homogenous and uniform grains as observed from Scanning Electron Microscopy technique. The magnetic studies indicated that, the ferrimagnetic behavior decreases with Cobalt substitution. In general, the substitution of cobalt plays an important role in changing the structural and magnetic properties of these ferrites.

  14. TAE+ 5.2 - TRANSPORTABLE APPLICATIONS ENVIRONMENT PLUS, VERSION 5.2 (SUN4 VERSION WITH MOTIF)

    NASA Technical Reports Server (NTRS)

    TAE SUPPORT OFFICE

    1994-01-01

    programs to display and control the user interfaces. Since the WPTs access the 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. In addition to WPTs, TAE Plus can control interaction of objects from the interpreted TAE Command Language. TCL provides a 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 and the Open Software Foundation's Motif. The HP 9000 Series 700/800 version of TAE 5.2 requires Version 11 Release 5 of the X Window System. All other machine versions of TAE 5.2 require Version 11, Release 4 of the X Window System. 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 was developed in 1989 and version 5.2 was released in 1993. TAE Plus 5.2 is available on media suitable for five different machine platforms: (1) IBM RS/6000 series workstations running AIX (.25 inch tape cartridge in UNIX tar format), (2) DEC RISC

  15. 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.

  16. 40 CFR 721.10379 - Propanoic acid, 3-(dodecylthio)-, 2-(1,1-dimethylethyl)-4-[[5-(1,1-dimethylethyl)-4-hydroxy-2...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...,1-dimethylethyl)-4- thio]-5-methylphenyl ester. 721.10379 Section 721.10379 Protection of...-(dodecylthio)-, 2-(1,1-dimethylethyl)-4- thio]-5-methylphenyl ester. (a) Chemical substance and significant new...-(1,1-dimethylethyl)-4- thio]-5-methylphenyl ester (PMN P-10-266; CAS No. 69075-62-3) is subject...

  17. 40 CFR 721.10379 - Propanoic acid, 3-(dodecylthio)-, 2-(1,1-dimethylethyl)-4-[[5-(1,1-dimethylethyl)-4-hydroxy-2...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...,1-dimethylethyl)-4- thio]-5-methylphenyl ester. 721.10379 Section 721.10379 Protection of...-(dodecylthio)-, 2-(1,1-dimethylethyl)-4- thio]-5-methylphenyl ester. (a) Chemical substance and significant new...-(1,1-dimethylethyl)-4- thio]-5-methylphenyl ester (PMN P-10-266; CAS No. 69075-62-3) is subject...

  18. 40 CFR 721.10379 - Propanoic acid, 3-(dodecylthio)-, 2-(1,1-dimethylethyl)-4-[[5-(1,1-dimethylethyl)-4-hydroxy-2...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...,1-dimethylethyl)-4- thio]-5-methylphenyl ester. 721.10379 Section 721.10379 Protection of...-(dodecylthio)-, 2-(1,1-dimethylethyl)-4- thio]-5-methylphenyl ester. (a) Chemical substance and significant new...-(1,1-dimethylethyl)-4- thio]-5-methylphenyl ester (PMN P-10-266; CAS No. 69075-62-3) is subject...

  19. Crystal structure of 5-(5,6-di-hydro-benzo[4,5]imidazo[1,2-c]quinazolin-6-yl)-2-meth-oxy-phenol.

    PubMed

    Adam, Farook; Arafath, Md Azharul; Rosenani, A Haque; Razali, Mohd R

    2015-12-01

    In the mol-ecule of the title compound, C21H17N3O2, the 5,6-di-hydro-benzimidazo[1,2-c]quinazoline moiety is disordered over two orientations about a pseudo-mirror plane, with a refined occupancy ratio of 0.863 (2):0.137 (2). The dihedral angles formed by the benzimidazole ring system and the benzene ring of the quinazoline group are 14.28 (5) and 4.7 (3)° for the major and minor disorder components, respectively. An intra-molecular O-H⋯O hydrogen bond is present. In the crystal, mol-ecules are linked by O-H⋯N hydrogen bonds, forming chains running parallel to [10-1]. PMID:26870556

  20. 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

  1. C-Glucopyranosyl-1,2,4-triazol-5-ones: synthesis and inhibition of glycogen phosphorylase.

    PubMed

    Bokor, Éva; Széles, Zsolt; Docsa, Tibor; Gergely, Pál; Somsák, László

    2016-06-24

    Various C-glucopyranosyl-1,2,4-triazolones were designed as potential inhibitors of glycogen phosphorylase. Syntheses of these compounds were performed with O-perbenzoylated glucose derivatives as precursors. High temperature ring closure of N(1)-carbamoyl-C-β-D-glucopyranosyl formamidrazone gave 3-β-D-glucopyranosyl-1,2,4-triazol-5-one. Reaction of N(1)-tosyl-C-β-D-glucopyranosyl formamidrazone with ClCOOEt furnished 3-β-D-glucopyranosyl-1-tosyl-1,2,4-triazol-5-one. In situ prepared β-D-glucopyranosylcarbonyl isocyanate was transformed by PhNHNHBoc into 3-β-D-glucopyranosyl-1-phenyl-1,2,4-triazol-5-one, while the analogous 1-(2-naphthyl) derivative was obtained from the unsubstituted triazolone by naphthalene-2-boronic acid in a Cu(II) catalyzed N-arylation. Test compounds were prepared by Zemplén deacylation. The new glucose derivatives had weak or no inhibition of rabbit muscle glycogen phosphorylase b: the best inhibitor was 3-β-D-glucopyranosyl-1-(2-naphthyl)-1,2,4-triazol-5-one (Ki = 80 µM). PMID:26818133

  2. Structural incorporation of As5+ into rhomboclase ((H5O2)Fe3+(SO4)2 · 2H2O) and (H3O)Fe(SO4)2.

    PubMed

    Bolanz, Ralph M; Göttlicher, Jörg; Steininger, Ralph; Wieczorek, Arkadiusz

    2016-03-01

    Iron sulfates represent an essential sink for the toxic element arsenic in arid and semi-arid mining areas with high evaporation rates. Information about the structural incorporation of As(5+) in iron sulfates, however, remains scarce. Here we present evidence for the heterogeneous substitution of S(6+) by As(5+) in the crystal structure of rhomboclase ((H5O2)Fe(3+)(SO4)2 · 2H2O) and its dehydration product (H3O)Fe(SO4)2. Rhomboclase (Rhc) was synthesized in the presence of As(5+) with molar As/Fe ratios of 0, 0.25, 0.5, 0.75 and 1.0, resulting in As loads of 0.0, 0.93, 1.44, 1.69 and 1.87 wt.%, respectively. The unit cell parameters of Rhc increase from 9.729(6), 18.303(2), and 5.432(1) Å for a, b, and c, to 9.745(9), 18.332(5), and 5.436(8) Å when Rhc is crystallized at a molar As/Fe ratio of 1. Simultaneously, the crystallite size decreased from 304 to 176 nm. In situ dehydration of Rhc to (H3O)Fe(SO4)2, investigated by powder X-ray diffraction, shows that Rhc starts to dehydrate at 76 °C, which is completed at 86 °C. The presence of As(5+) does not impact the start or end temperatures of Rhc dehydration but does accelerate the dehydration. X-ray absorption fine structure spectroscopy (EXAFS) reveals that S(6+), in the Rhc and (H3O)Fe(SO4)2 structure, is replaced by As(5+), while the polymerization of AsO4-tetrahedra and FeO6-octahedra during the formation of (H3O)Fe(SO4)2 results in a strong distortion of the AsO4-tetrahedron. PMID:26735735

  3. Zn(5)Sb(4)In(2-delta) - a ternary derivative of thermoelectric zinc antimonides.

    PubMed

    Wu, Yang; Lidin, Sven; Groy, Thomas L; Newman, N; Häussermann, Ulrich

    2009-07-01

    Zn(5)Sb(4)In(2-delta) (delta = 0.15(3)) was synthesized in the form of millimeter-sized crystals from reaction mixtures containing excess zinc. The ternary intermetallic compound is temperature polymorphic, and at room temperature it crystallizes with a new structure type in the orthorhombic space group Pbcn, where a = 7.1619(2), b = 17.1562(4), c = 8.6887(4) A, V = 1067.6(1) A(3), and Z = 4. The structure features 3(2)434 nets of Sb atoms that are stacked in antiposition to yield layers of square antiprisms sharing edges plus intervening tetracapped tetrahedra (tetreadersterns). The majority of Zn atoms occupy peripheral tetrahedra of such tetraedersterns, and attain at the same time the peculiar five-coordination by one like atom and four Sb atoms typical for the structures of binary zinc antimonides. The In and remaining Zn atoms are distributed in the tetragonal channels formed by the square antiprisms and display some disorder. At temperatures below 200 K Zn(5)Sb(4)In(2-delta) undergoes a phase transition into a more ordered structure with monoclinic symmetry (P2(1)/c) without any change of the unit cell. The thermoelectric properties of Zn(5)Sb(4)In(2-delta) were measured between 10 and 350 K. Exceptionally low thermal conductivity values (1 W/mK range) were obtained in the whole temperature range. Resistivity and thermopower values are characteristic of a heavily doped or degenerate semiconductor (2.5 mOmega cm and 160 muV/K, respectively, at room temperature) and show a discontinuity around 220 K. The thermoelectric figure of merit of Zn(5)Sb(4)In(2-delta) is higher than that of Zn(4)Sb(3) in the investigated temperature range. PMID:19476316

  4. X-ray diffraction and spectral studies of 1-phenyl-3-methyl-4-(2',4'-dimethylphenylazo)-pyrazolone-5

    SciTech Connect

    Kuz'mina, L.G.; Grigor'eva, L.P.; Struchkov, Yu.T.; Ezhkova, Z.I.; Zaitsev, B.E.; Zaitseva, V.A.; Pron'kin, P.P.

    1985-12-01

    The molecular and crystal structures of 1-phenyl-3-methyl-4-(2',4'-dimethyl-phenylazo)pyrazolone-5 were determined. In the crystal the molecule exists as the hydrazone tautomer. The pyrazole ring is planar, and the substituents are practically coplanar with it. The molecule contains an intramolecular NH...O hydrogen bond that closes a practically planar six-membered ring (N...O, 2.77 (I), H...O 2.14 A, angle at H(N/sub (4)/) hydrogen 131/sup 0/). The x-ray diffraction data agree with the spectral data and with the CNO calculation.

  5. Spectroscopic studies and structure of 3-methoxy-2 -[(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde

    SciTech Connect

    Oezay, H.; Yildiz, M.; Uenver, H.; Durlu, T. N.

    2013-01-15

    The compound called 3-methoxy-2- [(2,4,4,6,6-pentachloro-1,3,5,2{lambda}{sup 5},4{lambda}{sup 5},6{lambda}{sup 5}-triazatriphosphin-2-yl)oxy] benzaldehyde has been synthesized from the reaction of 2-hydroxy-3-methoxybenzaldehyde with hexachlorocyclotriphosphazene. It has been characterized by elemental analysis, MS, IR, {sup 1}H NMR, {sup 13}C NMR, {sup 31}P NMR and UV-visible spectroscopic techniques. The structure of the title compound has been determind by X-ray analysis. Crystals are orthorhombic, space group P2{sub 1}2{sub 1}2{sub 1}, Z = 4, a = 7.705(1), b = 12.624(1), c = 17.825(2) A, R{sub 1} = 0.0390 and wR{sub 2} = 0.1074 [I > 2{sigma}(I)], respectively.

  6. Emergence and dissemination of clade 2.3.4.4 H5Nx influenza viruses-how is the Asian HPAI H5 lineage maintained.

    PubMed

    Claes, Filip; Morzaria, Subhash P; Donis, Ruben O

    2016-02-01

    Highly pathogenic avian influenza (HPAI) A(H5N1) viruses containing the A/goose/Guangdong/96-like (GD/96) HA genes circulated in birds from four continents in the course of 2015 (Jan to Sept). A new HA clade, termed 2.3.4.4, emerged around 2010-2011 in China and revealed a novel propensity to reassort with NA subtypes other than N1, unlike dozens of earlier clades. Two subtypes, H5N6 and H5N8, have spread to countries in Asia (H5N6), Europe and North America (H5N8). Infections by clade 2.3.4.4 viruses are characterized by low virulence in poultry and some wild birds, contributing to wide geographical dissemination of the viruses via poultry trade and wild bird migration. PMID:26991931

  7. Reductive electropolymerization of bis-tridentate ruthenium complexes with 5,5''-divinyl-4'-tolyl-2,2':6',2''-terpyridine.

    PubMed

    Cui, Bin-Bin; Nie, Hai-Jing; Yao, Chang-Jiang; Shao, Jiang-Yang; Wu, Si-Hai; Zhong, Yu-Wu

    2013-10-21

    Four bis-tridentate ruthenium complexes with 5,5′′-divinyl-4′-tolyl-2,2′:6′,2′′-terpyridine (dvtpy) have been synthesized. Among them, 3(PF6) ([(dvtpy)Ru(Mebib)](PF6)) and 4(PF6) ([(dvtpy)Ru(dpb)](PF6)) are cyclometalated, and 5(PF6)2 ([(dvtpy)Ru(Mebip)](PF6)2) and 6(PF6)2 ([(dvtpy)Ru(tpy)](PF6)2) are noncyclometalated, where Mebib is 2-deprotonated-1,3-bis(N-methylbenzimidazolyl)benzene, dpb is 2-deprotonated-1,3-di(2-pyridyl)benzene, Mebip is 2,6-bis(N-methylbenzimidazolyl)pyridine, and tpy is 2,2′:6′,2′′-terpyridine, respectively. Reductive electropolymerization of these complexes and copolymerization of 4(PF6) and 5(PF6)2 proceeded smoothly, both on glassy carbon and ITO glass electrodes, to afford stable metallopolymeric films with well-defined redox processes. On the basis of the monomer structures, electrochemical properties, and polymerization mechanism, the polymer chains of these materials are supposed to be composed of organic frameworks with the metal ions laterally chelated to the main backbones. The polymeric films on ITO surfaces display promising electrochromism in the visible region with good reversibility and moderate contrast ratio. Besides, the apparent diffusion constants of films of 3(PF6)–6(PF6)2 were measured by potential step chronoamperometry and the typical surface morphology of poly-5(PF6)2/ITO film was studied using SEM. PMID:23942835

  8. Bis(. eta. sup 5 -tricyclo(5. 2. 1. 0 sup 2,6 )deca-2,5,8-trien-4-yl) derivatives of the group IV transition metals

    SciTech Connect

    Bhide, V.V.; Rinaldi, P.L.; Farona, M.F. )

    1990-01-01

    Metallocene dichloride derivatives of titanium, zirconium, and hafnium were prepared from tricyclo(5.2.1.0{sup 2,6})deca-2,5,8-triene and the corresponding metal tetrachlorides. These compounds were characterized as existing primarily in the endo,endo and exo,endo forms by two-dimensional {sup 1}H NMR studies. These results were unexpected, in that theory predicts primarily exo,exo isomers should be preferred. A study on bis(isodicyclopentadienyl)titanium dichloride revealed the compound to exist in two major isomeric forms: exo,endo and exo,exo.

  9. The co-chaperones Fkbp4/5 control Argonaute2 expression and facilitate RISC assembly

    PubMed Central

    Martinez, Natalia J.; Chang, Hao-Ming; Borrajo, Jacob de Riba; Gregory, Richard I.

    2013-01-01

    Argonaute2 (Ago2) protein and associated microRNAs (miRNAs) or small interfering RNAs (siRNAs) form the RNA-induced silencing complex (RISC) for target messenger RNA cleavage and post-transcriptional gene silencing. Although Ago2 is essential for RISC activity, the mechanism of RISC assembly is not well understood, and factors controlling Ago2 protein expression are largely unknown. A role for the Hsc70/Hsp90 chaperone complex in loading small RNA duplexes into the RISC has been demonstrated in cell extracts, and unloaded Ago2 is unstable and degraded by the lysosome in mammalian cells. Here we identify the co-chaperones Fkbp4 and Fkbp5 as Ago2-associated proteins in mouse embryonic stem cells. Pharmacological inhibition of this interaction using FK506 or siRNA-mediated Fkbp4/5 depletion leads to decreased Ago2 protein levels. We find FK506 treatment inhibits, whereas Fkbp4/5 overexpression promotes, miRNA-mediated stabilization of Ago2 expression. Simultaneous treatment with a lysosome inhibitor revealed the accumulation of unloaded Ago2 complexes in FK506-treated cells. We find that, consistent with unloaded miRNAs being unstable, FK506 treatment also affects miRNA abundance, particularly nascent miRNAs. Our results support a role for Fkbp4/5 in RISC assembly. PMID:24049110

  10. Homeostatic regulation of the PI(4,5)P2-Ca(2+) signaling system at ER-PM junctions.

    PubMed

    Chang, Chi-Lun; Liou, Jen

    2016-08-01

    The phosphatidylinositol 4,5-bisphosphate (PI(4,5)P2)-Ca(2+) signaling system is important for cell activation in response to various extracellular stimuli. This signaling system is initiated by receptor-induced hydrolysis of PI(4,5)P2 in the plasma membrane (PM) to generate the soluble second messenger inositol 1,4,5-trisphosphate (IP3). IP3 subsequently triggers the release of Ca(2+) from the endoplasmic reticulum (ER) store to the cytosol to activate Ca(2+)-mediated responses, such as secretion and proliferation. The consumed PM PI(4,5)P2 and ER Ca(2+) must be quickly restored to sustain signaling responses, and to maintain the homeostasis of PI(4,5)P2 and Ca(2+). Since phosphatidylinositol (PI), the precursor lipid for PM PI(4,5)P2, is synthesized in the ER membrane, and a Ca(2+) influx across the PM is required to refill the ER Ca(2+) store, efficient communications between the ER and the PM are critical for the homeostatic regulation of the PI(4,5)P2-Ca(2+) signaling system. This review describes the major findings that established the framework of the PI(4,5)P2-Ca(2+) signaling system, and recent discoveries on feedback control mechanisms at ER-PM junctions that sustain the PI(4,5)P2-Ca(2+) signaling system. Particular emphasis is placed on the characterization of ER-PM junctions where efficient communications between the ER and the PM occur, and the activation mechanisms of proteins that dynamically localize to ER-PM junctions to provide the feedback control during PI(4,5)P2-Ca(2+) signaling, including the ER Ca(2+) sensor STIM1, the extended synaptotagmin E-Syt1, and the PI transfer protein Nir2. This article is part of a Special Issue entitled: The cellular lipid landscape edited by Tim P. Levine and Anant K. Menon. PMID:26924250

  11. 40 CFR 721.5284 - Chromate (5-), bis[4-hydroxy-7-[(2-hydroxy-1-naphthalenyl)azo]- 3-[(2-hydroxy-3-nitro-5...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Chromate (5-), bis - 3- -2... New Uses for Specific Chemical Substances § 721.5284 Chromate (5-), bis - 3- -2- naphthalenesulfonato... chemical substance identified as a Chromate (5-), bis - 3- -2- naphthalenesulfonato(4-)]-, pentasodium...

  12. 40 CFR 721.5284 - Chromate (5-), bis[4-hydroxy-7-[(2-hydroxy-1-naphthalenyl)azo]- 3-[(2-hydroxy-3-nitro-5...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Chromate (5-), bis - 3- -2... New Uses for Specific Chemical Substances § 721.5284 Chromate (5-), bis - 3- -2- naphthalenesulfonato... chemical substance identified as a Chromate (5-), bis - 3- -2- naphthalenesulfonato(4-)]-, pentasodium...

  13. 40 CFR 721.5284 - Chromate (5-), bis[4-hydroxy-7-[(2-hydroxy-1-naphthalenyl)azo]- 3-[(2-hydroxy-3-nitro-5...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Chromate (5-), bis - 3- -2... New Uses for Specific Chemical Substances § 721.5284 Chromate (5-), bis - 3- -2- naphthalenesulfonato... chemical substance identified as a Chromate (5-), bis - 3- -2- naphthalenesulfonato(4-)]-, pentasodium...

  14. 40 CFR 721.5284 - Chromate (5-), bis[4-hydroxy-7-[(2-hydroxy-1-naphthalenyl)azo]- 3-[(2-hydroxy-3-nitro-5...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Chromate (5-), bis - 3- -2... New Uses for Specific Chemical Substances § 721.5284 Chromate (5-), bis - 3- -2- naphthalenesulfonato... chemical substance identified as a Chromate (5-), bis - 3- -2- naphthalenesulfonato(4-)]-, pentasodium...

  15. 40 CFR 721.5284 - Chromate (5-), bis[4-hydroxy-7-[(2-hydroxy-1-naphthalenyl)azo]- 3-[(2-hydroxy-3-nitro-5...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Chromate (5-), bis - 3- -2... New Uses for Specific Chemical Substances § 721.5284 Chromate (5-), bis - 3- -2- naphthalenesulfonato... chemical substance identified as a Chromate (5-), bis - 3- -2- naphthalenesulfonato(4-)]-, pentasodium...

  16. Synthesis, infrared spectral studies and theoretical calculations of 4-phenyl-4,5-dihydrobenzo[ f][1,4]oxazepin-3(2 H)-one (thione)

    NASA Astrophysics Data System (ADS)

    Agirbas, Hikmet; Sagdinc, Seda; Kandemirli, Fatma; Kemal, Berat

    2008-12-01

    Salicylaldehyde (1) was reacted with aniline to afford 2-[( E)-(phenylimino)methyl]phenol (2). The reduction of (2) by NaBH 4 gave 2-((phenylamino)methyl)phenol ( 3) which was reacted with chloroacetyl chloride to give 2-chloro- N-(2-hydroxybenzyl)- N-phenylacetamide ( 4). Compound ( 4) was cyclized to 4-phenyl-4,5-dihydrobenzo[ f][1,4]oxazepin-3( 2H)-one (5) by NaOH in ethanol solution. The treatment of compound (5) with P 2S 5 gave corresponding 4-phenyl-4,5-dihydrobenzo[ f][1,4]oxazepin-3( 2H)-thione (6). The structures of (5) and (6) were determined by 1H NMR and IR spectra. The optimized structural parameters and vibrational frequencies of (5) and (6) were calculated by DFT with 6-31G(d,p) basis set. The mechanism of the cyclization reaction was studied by RHF with the standard 3-21G basis set.

  17. 40 CFR 180.426 - 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinoline carboxylic acid...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 24 2011-07-01 2011-07-01 false 2- -3-quinoline carboxylic acid... Tolerances § 180.426 2- -3-quinoline carboxylic acid; tolerance for residues. A tolerance is established for residues of the herbicide 2- -3-quinoline carboxylic acid, in or on the raw agricultural commodity...

  18. 40 CFR 180.426 - 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-3-quinoline carboxylic acid...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 23 2010-07-01 2010-07-01 false 2- -3-quinoline carboxylic acid... Tolerances § 180.426 2- -3-quinoline carboxylic acid; tolerance for residues. A tolerance is established for residues of the herbicide 2- -3-quinoline carboxylic acid, in or on the raw agricultural commodity...

  19. FRONT ELEVATION OF TELLURIDE IRON WORKS 2.5 BY 4FOOT RETORT, ...

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

    FRONT ELEVATION OF TELLURIDE IRON WORKS 2.5 BY 4-FOOT RETORT, USED TO FLASH MERCURY FROM GOLD. MERCURY VAPOR THEN CONDENSED ON INSIDE OF HOOD AND WAS COLLECTED FOR REUSE. - Shenandoah-Dives Mill, 135 County Road 2, Silverton, San Juan County, CO

  20. Accelerators (4/5)

    ScienceCinema

    None

    2011-10-06

    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.

  1. 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.

  2. 5-Chloro-2-methyl­sulfonyl-1,2,4-triazolo[1,5-a]quinazoline

    PubMed Central

    Al-Salahi, Rashad; Al-Omar, Mohamed; Marzouk, Mohamed; Ng, Seik Weng

    2012-01-01

    The triazoloquinazole fused-ring system of the title compound, C10H7ClN4O2S, is essentially planar (r.m.s. deviation = 0.009 Å). In the methyl­sulfonyl substituent, the two S—O bonds are of equal length [1.402 (2) Å]. In the crystal, adjacent mol­ecules inter­act weakly through Cl⋯N contacts [ca 3.197 (2) Å]. PMID:22719581

  3. Synthesis and single-crystal characterization of novel 2-ferrocenyl-4 H-pyrazolo[5,1-c][1,4]oxazin-4-one derivatives

    NASA Astrophysics Data System (ADS)

    Xie, Yong-Sheng; Zhao, Bao-Xiang; Lv, Hong-Shui; Li, Ji-Kun; Wang, Bai-Shan; Shin, Dong-Soo

    2009-07-01

    A series of novel 2-ferrocenyl-6-substituted-4 H-pyrazolo[5,1-c][1,4]oxazin-4-one derivatives were synthesized by the intra-esterification reaction of ethyl 1-(2-aryl-2-oxoethyl)-3-ferrocenyl-1 H-pyrazole-5-carboxylate in the presence of magnesium bromide and diisopropylethylamine in one-pot procedure. The structures of compounds were characterized by 1H NMR, 13C NMR, IR, HRMS and X-ray diffraction analysis.

  4. 4-Salicylideneamino-3-methyl-1,2,4-triazole-5-thione as a sensor for aniline recognition

    NASA Astrophysics Data System (ADS)

    Kumar, M. Saravana; Tamilarasan, R.; Sreekanth, A.

    2011-07-01

    Tridentate triazole based Schiff base 4-salicylideneamino-3-methyl-1,2,4-triazole-5-thione has been found to selectively detect toxic aromatic amines such as aniline and benzene-1,4-diamine by simple titration techniques like UV-visible, fluorescence spectral studies (PL) and 1H NMR titrations. The Schiff base receptor utilizes, thione sulfur, NH-thione and the phenolic hydroxyl group to form hydrogen bonded adduct of aniline and benzene-1,4-diamine with high binding affinity, followed by a slow removal of the corresponding hydrogens thus providing a promising candidate and an unique receptor for toxic aromatic amines.

  5. Magnetic properties of CuCr2Se4 and CuCr1.5Ti0.5Se4

    NASA Astrophysics Data System (ADS)

    Behera, P. Suchismita; Bhobe, P. A.; Nigam, A. K.

    2016-05-01

    CuCr2Se4 is a potentially attractive versatile material, from the point of view of spintronics application. It shows characteristics of a ferromagnetic conductor at room temperature and with suitable doping it is proposed to show half-metallicity. With an aim to understand the effect of doping at Cr-site by a non-magnetic ion, we carried out investigation of magnetic and crystal structure properties of polycrystalline CuCr2Se4 and CuCr1.5Ti0.5Se4 spinel. These materials were prepared by solid state synthesis and characterized using room temperature powder XRD and measurement of magnetic properties. The XRD patterns were analyzed using Rietveld technique and lattice constants were estimated. Formation of a small amount of Cr3Se4 phase was identified from the XRD profiles. However, the magnetic properties do not seem to be affected much by it. Compared to parent compound, CuCr2Se4, the ferromagnetic Curie temperature TC in CuCr1.5Ti0.5Se4 was found to decrease to 208 K. But its magnetic moment (μB/f.u.) determined from the saturation magnetization value measured at 5 K, differed only slightly from that of CuCr2Se4. Our preliminary results are presented here.

  6. 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

    ... Regulatory Policies and Procedures (44 FR 11034, February 26, 1979); and (3) Will not have a significant..., 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... INFORMATION: The FAA proposed to amend 14 CFR part 39 by superseding AD 2009-01-01, Amendment......

  7. Unexpected reactions of 2,5-dimethylthiopene (2,5-Me{sub 2}t) in Cp{sup *}Ir({eta}{sup 5}-2,5-Me{sub 2}T){sup 2+}, Cp{sup *}Ir({eta}{sup 4}-2,5-Me{sub 2}T), and Cp{sup *}Ir(C,S-2,5-Me{sub 2}T) with cobaltocene

    SciTech Connect

    Chen, J.; Daniels, L.M.; Angelica, R.J. |

    1996-02-20

    The reaction of Cp{sup *}Ir({eta}{sup 5}-2,5-Me{sub 2}T){sup 2+} (1) (Cp{sup *} = {eta}{sup 5}-C{sub 5}Me{sub 5}) with the reducing agent Cp{sub 2}Co yields Cp{sup *}Ir({eta}{sup 4}-2,5-Me{sub 2}T) (2) and Cp{sup *}Ir(C,S-2,5-Me{sub 2}T) (3), as well as the unexpected Cp{sup *}Ir({eta}{sup 4}-2,5-Me{sub 2}T{center_dot}C{sub 5}H{sub 4}) (4), which can also be prepared by reacting 1 with Cp{sup -}. An X-ray diffraction study of 4 shows the {eta}{sup 4}-2,5-Me{sub 2}T{center_dot}C{sub 5}H{sub 5} ligand to be a ring-opened 2,5-Me{sub 2}T allyl thiolate conjugated to a cyclopentadienylidene unit. The reduced products 2 and 3 react with Cp{sub 2}Co to give a ferrole-type product Cp{sup *}[IrC(Me)=CHCH=C(Me)]CoCp in which the planar iridacyclopentadiene ring is {pi}-bonded to the cobalt, as established by a structural investigation. The Cp{sup *}Co analog of 5 is prepared by the reaction of 2 or 3 with Cp{sup *}Co(CH{sub 2}=CH{sub 2}){sub 2}. These studies demonstrate that cobaltocene and Cp{sup *}Co(CH{sub 2}=CH{sub 2}){sub 2} readily desulfurize the 2,5-dimethylthiophene ligand in 2 and 3, which supports a previously proposed mechanism for the thiophene hydrodesulfurization. 37 refs., 2 figs., 5 tabs.

  8. The crystal structure of ianthinite, [U 24+(UO 2) 4O 6(OH) 4(H 2O) 4](H 2O) 5: a possible phase for Pu 4+ incorporation during the oxidation of spent nuclear fuel

    NASA Astrophysics Data System (ADS)

    Burns, Peter C.; Finch, Robert J.; Hawthorne, Frank C.; Miller, Mark L.; Ewing, Rodney C.

    1997-10-01

    Ianthinite, [U 24+(UO 2) 4O 6(OH) 4(H 2O) 4](H 2O) 5, is the only known uranyl oxide hydrate mineral that contains U 4+, and it has been proposed that ianthinite may be an important Pu 4+-bearing phase during the oxidative dissolution of spent nuclear fuel. The crystal structure of ianthinite, orthorhombic, a = 0.7178(2), b = 1.1473(2), c = 3.039(1) nm, V = 2.5027 nm 3Z = 4, space group P2 1cn, has been solved by direct methods and refined by least-squares methods to an R index of 9.7% and a wR index of 12.6% using 888 unique observed [| F| ≥ 5 σ | F|] reflections. The structure contains both U 4+. The U 6+ cations are present as roughly linear (U 6+O 2) 2+ uranyl ion (Ur) that are in turn coordinated by five O 2- and OH - located at the equatorial positions of pentagonal bipyramids. The U 4+ cations are coordinated by O 2-, OH - and H 2O in a distorted octahedral arrangement. The Ur φ5and U 4+| 6 (φ: O 2-, OH -, H 2O) polyhedra l sharing edges to for two symmetrically distinct sheets at z ≈ 0.0 and z ≈ 0.25 that are parallel to (001). The sheets have the β-U 3O 8 sheet anion-topology. There are five symmetrically distinct H 2O groips located at z ≈ 0.125 between the sheets of U φn polyhedra, and the sheets of U φn polyhedra are linked together only by hydrogen bonding to the intersheet H 2O groups. The crystal-chemical requirements of U 4+ and Pu 4+ are very similar, suggesting that extensive Pu 4+ ↔ U 4+ substitution may occur within the sheets of U φn polyhedra in trh structure of ianthinine.

  9. Novel H5 clade 2.3.4.4 reassortant (H5N1) virus from a green-winged teal in Washington, USA.

    USGS Publications Warehouse

    Torchetti, Mia Kim; Killian, Mary-Lea; Dusek, Robert J.; Pedersen, Janice C.; Hines, Nichole; Bodenstein, Barbara L.; White, C. LeAnn; Ip, Hon S.

    2015-01-01

    Eurasian (EA)-origin H5N8 clade 2.3.4.4 avian influenza viruses were first detected in North America during December 2014. Subsequent reassortment with North American (AM) low-pathogenic wild-bird-origin avian influenza has generated at least two reassortants, including an EA/AM H5N1 from an apparently healthy wild green-winged teal, suggesting continued ongoing reassortment.

  10. Synthesis, antitumor evaluation and molecular docking studies of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives.

    PubMed

    Xu, Feng; Yang, Zhen-Zhen; Jiang, Jun-Rong; Pan, Wan-Gui; Yang, Xiao-le; Wu, Jian-Yong; Zhu, Yan; Wang, John; Shou, Qi-Yang; Wu, Han-Gui

    2016-07-01

    A series of [1,2,4]triazolo[4,3-b][1,2,4,5]tetrazine derivatives have been synthesized and evaluated for their antitumor activities. These compounds exhibited potent antiproliferative activities against MCF-7, Bewo and HL-60 cells and c-Met kinase inhibitory activities. Three compounds were highly effective against MCF-7, Bewo and HL-60 cells with IC50 values in 1.09-2.24μM. Molecular docking was further performed to study the inhibitor-c-Met kinase interactions, and the results show that compound 4j was potently bound to the c-Met kinase with three hydrogen bonds. The further research on acute toxicity and in vivo antitumor activity of compound 4j to ICR (Institute of Cancer Research) mice were carried out, and found 4j with a certain toxicity but good efficacy in vivo. Based on the preliminary results, it is deduced that compound 4j with potent c-Met kinase inhibitory activity may be a potential anticancer agent. PMID:27184766

  11. Crystal structure of 5-benzoyl-2,4-di­phenyl-4,5-di­hydro­furan-3-carbo­nitrile

    PubMed Central

    Rajni Swamy, V.; Krishnakumar, R.V.; Sivakumar, S.; Srinivasan, N.; Ranjith Kumar, R.

    2015-01-01

    In the title compound, C24H17NO2, the carbonyl O atom of the benzoyl group is cis with respect to the furanyl O atom, and the associated O—C—C—O torsion angle is 4.62 (19)°. The puckering of the dihydro­furan ring is close to twisted (4 T 5), with parameters Q = 0.1856 (16) Å and φ = 313.5 (5)°. Mol­ecules are inter­connected via a C—H⋯N and a C—H⋯O hydrogen bond, leading to layers parallel to the (200) plane and characterized by R 4 4(28) and R 4 4(36) graph-set motifs. The furan O atom does not participate in inter­molecular hydrogen bonding. The crystal lattice encompasses a solvent-accessible void of 24.7 (8) Å3. PMID:26396892

  12. [(CF3)4Au2(C5H5N)2]--a new alkyl gold(II) derivative with a very short Au-Au bond.

    PubMed

    Zopes, David; Hegemann, Corinna; Tyrra, Wieland; Mathur, Sanjay

    2012-09-11

    A new gold(II) species [(CF(3))(4)Au(2)(C(5)H(5)N)(2)] with a very short unsupported Au-Au bond (250.62(9) pm) was generated by photo irradiation of a silver aurate, [Ag(Py)(2)][Au(CF(3))(2)], unambiguously characterized by (19)F and (109)Ag NMR studies. PMID:22836874

  13. Simple synthesis, structure and ab initio study of 1,4-benzodiazepine-2,5-diones

    NASA Astrophysics Data System (ADS)

    Jadidi, Khosrow; Aryan, Reza; Mehrdad, Morteza; Lügger, Thomas; Ekkehardt Hahn, F.; Ng, Seik Weng

    2004-04-01

    A simple procedure for the synthesis of pyrido[2,1-c][1,4] benzodiazepine-6,12-dione ( 1) and 1,4-benzodiazepine-2,5-diones ( 2a- 2d), using microwave irradiation and/or conventional heating is reported. The configuration of 1 was determined by single-crystal X-ray diffraction. A detailed ab initio B3LYP/6-31G* calculation of structural parameters and substituent effects on ring inversion barriers (Δ G#) and also free energy differences (Δ G0) for benzodiazepines are reported.

  14. Process for manufacturing bis(2-methoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracene

    SciTech Connect

    Rasmussen, Paul George; Lawton, Richard Graham

    2014-06-03

    A process to manufacture substituted tetracyano-hexaazatricyclics with the substitutions occurring at the 9 and 10 hydrogens. The process begins with 2,3-dichloro-5,6-dicyanopyrazine, which is reacted to form the desired tetracyano-hexaazatricyclic. Different process embodiments enable different reaction paths to the desired tetracyano-hexaazatricyclic. Different tetracyano-hexaazatricyclic embodiments include bis(2-methoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracene and bis(2-methoxyethoxyethyl)-2,3,6,7-tetracyano-1,4,5,8,9,10-hexazaanthracen- e.

  15. 5-(Adamantan-1-yl)-3-(benzyl­sulfan­yl)-4-methyl-4H-1,2,4-triazole

    PubMed Central

    Al-Abdullah, Ebtehal S.; El-Emam, Ali A.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun

    2012-01-01

    In the asymmetric unit of the title adamantyl derivative, C20H25N3S, there are two crystallographic independent mol­ecules with slightly different conformations. In one mol­ecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered mol­ecule, whereas the corresponding angle is 51.53 (16)° in the other mol­ecule. In the crystal, mol­ecules are linked into a chain along the a axis by a weak C—H⋯N inter­action. Weak C—H⋯π inter­actions are also observed. PMID:22904878

  16. Dysprosium thiogallate laser: source of mid-infrared radiation at 2.4, 4.3, and 5.4 µm

    NASA Astrophysics Data System (ADS)

    Jelinkova, H.; Doroshenko, M. E.; Osiko, V. V.; Jelínek, M.; Šulc, J.; Němec, M.; Vyhlídal, D.; Badikov, V. V.; Badikov, D. V.

    2016-08-01

    Various Dy:PbGa2S4 laser-active material energy transitions originating from the 6H9/2 + 6F11/2 or 6H11/2 energy level were investigated, and the mid-infrared radiation generation has been demonstrated. The Dy:PbGa2S4 laser was pumped by a 1.32-µm free-running Nd:YAG laser or laser diode radiation corresponding to the Dy:PbGa2S4 absorption peak. The Dy:PbGa2S4 crystal was placed in the stable optical resonator with the mirrors chosen according to the required generated wavelength. New laser wavelengths of 2.4 and 5.4 µm were generated from the Dy:PbGa2S4 laser at room temperature. Laser output characteristics at 4.3 µm are also presented.

  17. Identification of the polypeptides encoded in the unassigned reading frames 2, 4, 4L, and 5 of human mitochondrial DNA

    SciTech Connect

    Mariottini, P.; Chomyn, A.; Riley, M.; Cottrell, B.; Doolittle, R.F.; Attardi, G.

    1986-03-01

    In previous work, antibodies prepared against chemically synthesized peptides predicted from the DNA sequence were used to identify the polypeptides encoded in three of the eight unassigned reading frames (URFs) of human mitochondrial DNA (mtDNA). In the present study, this approach has been extended to other human mtDNA URFs. In particular, antibodies directed against the NH/sub 2/-terminal octapeptide of the putative URF2 product specifically precipitated component 11 of the HeLa cell mitochondrial translation products, the reaction being inhibited by the specific peptide. Similarly, antibodies directed against the COOH-terminal nonapeptide of the putative URF4 product reacted specifically with components 4 and 5, and antibodies against a COOH-terminal heptapeptide of the presumptive URF4L product reacted specifically with component 26. Antibodies against the NH/sub 2/-terminal heptapeptide of the putative product of URF5 reacted with component 1, but only to a marginal extent; however, the results of a trypsin fingerprinting analysis of component 1 point strongly to this component as being the authentic product of URF5. The polypeptide assignments to the mtDNA URFs analyzed here are supported by the relative electrophoretic mobilities of proteins 11, 4-5, 26, and 1, which are those expected for the molecular weights predicted from the DNA sequence for the products of URF2, URF4, URF4L, and URF5, respectively. With the present assignment, seven of the eight human mtDNA URFs have been shown to be expressed in HeLa cells.

  18. 4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo[5.5.0.05,903,11]dodecane Synthesis

    NASA Astrophysics Data System (ADS)

    Maksimowski, Paweł; Gołofit, Tomasz

    2013-07-01

    4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazatetracyclo[5.5.0.05,903,11]dodecane (TEX) was obtained by nitrolysis of 1,4-diformyl-2,3,5,6-tetrahydroxypiperazine reaction using a mixture of fuming nitric acid and concentrated sulfuric acid. The optimal process temperature was 54-56°C. The yield of the synthesis depends inter alia on the rate the reactants are introduced into the reaction medium and on the time of conditioning of the reaction mixture. A maximal yield of ca. 40% was achieved at the reactant addition time of 2 h and conditioning time of 2 h. None of the other nitrating mixtures examined proved superior to the conventional nitrating mixture. The product was examined by high-performance liquid chromatography (HPLC), nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR), and differential scanning calorimetry (DSC) techniques and the results are reported.

  19. 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...

  20. 2-(4-Meth-oxy-phen-yl)-1-pentyl-4,5-di-phenyl-1H-imidazole.

    PubMed

    Simpson, Jim; Mohamed, Shaaban K; Marzouk, Adel A; Talybov, Avtandil H; Abdelhamid, Antar A

    2013-01-01

    The title compound, C27H28N2O, is a lophine (2,4,5-triphenyl-1H-imidazole) derivative with an n-pentyl chain on the amine N atom and a 4-meth-oxy substituent on the benzene ring. The two phenyl and meth-oxy-benzene rings are inclined to the imidazole ring at angles of 25.32 (7), 76.79 (5) and 35.42 (7)°, respectively, while the meth-oxy substituent lies close to the plane of its benzene ring, with a maximum deviation of 0.126 (3) Å for the meth-oxy C atom. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R2(2)(22) loops. These dimers are stacked along the a-axis direction. PMID:23476433

  1. Characteristics of 2,4,5,2',4',5'-hexachlorobiphenyl distribution among lipoproteins in vitro. [Rats and human whole blood, plasma, and lipoprotein fractions

    SciTech Connect

    Vomachka, M.S.; Vodicnik, M.J.; Lech, J.J.

    1983-09-01

    The uptake, distribution, and transfer of 2,4,5,2',4',5'-hexachlorobiphenyl (6-CB) were examined in vitro with human and rat whole blood, plasma, and lipoprotein fractions. 6-CB distribution between plasma and erythrocytes as well as among lipoproteins was determined following sedimentation of erythrocytes and ultracentrifugal fractionation of plasma. In both rat and human whole blood, 70 to 75% of 6-CB partitioned into plasma and 25 to 30% into erythrocytes. The uptake of 6-CB into plasma was extremely rapid and the rate of uptake was found to be dependent upon temperature. The distribution of 6-CB among lipoproteins was relatively homogeneous with 20 to 30% being distributed in very low-density lipoproteins (VLDL, d . 0.95-1.006 g/ml), 15 to 20% in low-density lipoproteins (LDL, d . 1.006-1.063 g/ml), and 15 to 25% in high-density lipoproteins (HDL, d . 1.063-1.21 g/ml). Over 25% of 6-CB was found in the remaining bottom fraction. In addition, each isolated fraction when incubated alone with 6-CB was shown capable of uptake. The relative proportion of 6-CB among the lipoproteins was independent of the level taken up by plasma. 6-CB was also found to transfer among lipoproteins. This exchange of 6-CB proved to be dependent upon the concentrations of both protein and triacylglycerol in the incubations. Two proteins in the bottom fraction (Bf), albumin and a steroid binding globulin, were capable of competing with the lipoproteins for 6-CB uptake.

  2. Enhanced Sinterability and Microwave Dielectric Performance of (1 - x)ZnAl2O4- xLi4/3Ti5/3O4 Ceramics

    NASA Astrophysics Data System (ADS)

    Wang, Nan; Zhou, Huanfu; Gong, Jianzhang; Fan, Guangchao; Chen, Xiuli

    2016-06-01

    (1 - x)ZnAl2O4- xLi4/3Ti5/3O4 (ZALT) ( x = 0.2, 0.4, 0.6, 0.8) microwave dielectric ceramics were prepared by a solid state reaction method. The preparation, sintering behavior, phase composition and microwave dielectric properties of ZALT ceramics were investigated. ZnAl2O4 could not form a solid solution with Li4Ti5O12. With x increasing from 0.2 to 0.8, the phase compositions of ZALT ceramics changed: (ZnAl2O4 and Li2ZnTi3O8, x = 0.2, 0.4) → (ZnAl2O4, Li2ZnTi3O8 and Li4Ti5O12, x = 0.6) → (Li2ZnTi3O8 and Li4Ti5O12, x = 0.8), and the main phase changed from ZnAl2O4 ( x = 0.2, 0.4) to Li2ZnTi3O8 ( x = 0.6, 0.8). With increasing x values, the sintering temperature was reduced from 1250°C to 1100°C. ZALT ceramics exhibited microwave dielectric properties with ɛ r of 13.0-29.0, Q × f values of 30,220-65,580 GHz and τ f values of -51.4 ppm/°C to -20.9 ppm/°C.

  3. 40 CFR 721.8965 - 1H-Pyrole-2, 5-dione, 1-(2,4,6-tribromophenyl)-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...), (g)(2)(iii), (g)(2)(iv)( use chemical goggles), (g)(3)(ii), (g)(4)(i), (g)(4)(iii) (except the dewatering step during polymerization of acrylonitrile/butadiene/styrene), and (g)(5). (iii) Industrial... § 721.185 apply to this significant new use rule. (3) Determining whether a specific use is subject...

  4. 4-(5-Phenyl-1,2,4-triazolo[3,4-a]isoquinolin-3-yl)benzonitrile

    PubMed Central

    Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Akkurt, Mehmet

    2010-01-01

    In the title mol­ecule, C23H14N4, the triazoloisoquinoline ring system is nearly planar, with an r.m.s. deviation of 0.038 (2) Å and a maximum deviation of −0.030 (2) Å from the mean plane of the triazole ring C atom which is bonded to the benzene ring. The benzene and phenyl rings are twisted by 57.65 (8) and 53.60 (9)°, respectively, with respect to the mean plane of the triazoloisoquinoline ring system. In the crystal structure, mol­ecules are linked by weak aromatic π–π inter­actions [centroid–centroid distance = 3.8074 (12) Å]. In addition, the crystal structure exhibits a nonclassical inter­molecular C—H⋯N hydrogen bond. PMID:21579135

  5. Intercalative pyrimido[4',5':4,5]thieno(2,3-b)quinolines induce apoptosis in leukemic cells: a comparative study of methoxy and morpholino substitution.

    PubMed

    Shahabuddin, M S; Nambiar, Mridula; Advirao, Gopal M; Raghavan, Sathees C

    2011-10-01

    DNA intercalating molecules are promising anticancer agents. Polycyclic aromatic molecules such as ellipticine intercalate into double-stranded DNA and affect major physiological functions. In the present study, we have characterized two molecules with the same chemical backbone but different side chains, namely 8-methoxy pyrimido[4',5':4,5]thieno (2,3-b)quinoline-4(3H)-one (MPTQ) and 4-morpholino pyrimido[4',5':4,5]thieno(2,3-b)quinoline (morpho-PTQ) at the 8th and 4th position, respectively. Although both MPTQ and morpho-PTQ show similar biophysical properties with high DNA affinity, here we show that they differ in their biological activities. We find that MPTQ is many fold more potent than morpho-PTQ and is cytotoxic against different leukemic cell lines. IC(50) value of methoxy PTQ was estimated between 2-15 µM among the leukemic cells studied, while it was more than 200 µM when morpho-PTQ was used. Cell cycle analysis shows an increase in sub-G1 phase, without any particular cell cycle arrest. Annexin V staining in conjunction with comet assay and DNA fragmentation suggest that MPTQ induces cytotoxicity by activating apoptosis. Thus the observed low IC(50) value of MPTQ makes it a promising cancer chemotherapeutic agent. PMID:20424886

  6. 40 CFR Table C-4 to Subpart C of... - Test Specifications for PM 10, PM 2.5 and PM 10-2.5 Candidate Equivalent Methods

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 6 2013-07-01 2013-07-01 false Test Specifications for PM 10, PM 2.5 and PM 10-2.5 Candidate Equivalent Methods C Table C-4 to Subpart C of Part 53 Protection of... Reference Methods Pt. 53, Subpt. C, Table C-4 Table C-4 to Subpart C of Part 53—Test Specifications for...

  7. 40 CFR Table C-4 to Subpart C of... - Test Specifications for PM 10, PM 2.5 and PM 10-2.5 Candidate Equivalent Methods

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 6 2014-07-01 2014-07-01 false Test Specifications for PM 10, PM 2.5 and PM 10-2.5 Candidate Equivalent Methods C Table C-4 to Subpart C of Part 53 Protection of... Reference Methods Pt. 53, Subpt. C, Table C-4 Table C-4 to Subpart C of Part 53—Test Specifications for...

  8. Synthesis of divinyl derivatives of 5-substituted 1,2,4-triazole-3-thiones

    SciTech Connect

    Trzhtsinskaya, B.V.; Rudakova, E.V.; Afonin, A.V.; Pertsikov, B.Z.; Mansurov, Yu.A.; Aksenov, V.P.

    1987-01-20

    The authors have previously described the synthesis of two divinyl derivatives of unsubstituted triazolethione. In order to expand the range of such compounds, they studied the reaction of 5-methyl- (I), 5-phenyl- (II), and 5-..cap alpha..-furyl-1,2,4-triazole-3-thione (III) with acetylene. Triazoles (I) and (III) in the presence of alkali add one acetylene molecule. An increase in the reaction time yields the product of the addition of two acetylene molecules to (I) in yields up to 50%. The substitution of the alkaline catalyst by CuCl facilitates the formation of divinyl derivatives. However, the use of CuCl in this case led to a decrease in the yield of the desired product. N-Vinyl-3-vinylthio-5-methyl-1,2,4-triazoles were obtained in yields up to 64% in the presence of cadmium acetate. On the other hand, the use of CuCl as the catalyst facilitates the synthesis of N-vinyl-3-vinylthio-5-phenyl- and N-vinyl-3-vinylthio-5-..cap alpha..-furyl-1,2,4-triazoles.

  9. Bioactive 1,4-Dihydroxy-5-phenyl-2-pyridinone Alkaloids from Septoria pistaciarum

    PubMed Central

    Kumarihamy, Mallika; Fronczek, Frank R.; Ferreira, Daneel; Jacob, Melissa; Khan, Shabana I.; Nanayakkara, N.P. Dhammika

    2010-01-01

    Four new 1,4-dihydroxy-5-phenyl-2-pyridinone alkaloids (1–4) were isolated from an EtOAc extract of a culture medium of Septoria pistaciarum. The structures of these compounds were determined by spectroscopic methods, and the absolute configuration of the major compound (1) by X-ray crystallographic analysis. Compound 1 exhibited moderate in vitro antiplasmodial (antimalarial) activity against chloroquine-sensitive (D6) and -resistant (W2) strains of Plasmodium falciparum and cytotoxic activity to Vero cells. Compound 2 was moderately active against both methicillin-sensitive and methicillin-resistant strains of Staphylococcus aureus. PMID:20550123

  10. 5 CFR 4.2 - Prohibition against racial, political or religious discrimination.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 5 Administrative Personnel 1 2014-01-01 2014-01-01 false Prohibition against racial, political or... SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.2 Prohibition against racial, political or religious... the race, political affiliation, or religious beliefs of any such employee, eligible, or...

  11. 5 CFR 4.2 - Prohibition against racial, political or religious discrimination.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 5 Administrative Personnel 1 2010-01-01 2010-01-01 false Prohibition against racial, political or... SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.2 Prohibition against racial, political or religious... the race, political affiliation, or religious beliefs of any such employee, eligible, or...

  12. 5 CFR 4.2 - Prohibition against racial, political or religious discrimination.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 5 Administrative Personnel 1 2011-01-01 2011-01-01 false Prohibition against racial, political or... SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.2 Prohibition against racial, political or religious... the race, political affiliation, or religious beliefs of any such employee, eligible, or...

  13. 5 CFR 4.2 - Prohibition against racial, political or religious discrimination.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 5 Administrative Personnel 1 2012-01-01 2012-01-01 false Prohibition against racial, political or... SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.2 Prohibition against racial, political or religious... the race, political affiliation, or religious beliefs of any such employee, eligible, or...

  14. 5 CFR 4.2 - Prohibition against racial, political or religious discrimination.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 5 Administrative Personnel 1 2013-01-01 2013-01-01 false Prohibition against racial, political or... SERVICE RULES PROHIBITED PRACTICES (RULE IV) § 4.2 Prohibition against racial, political or religious... the race, political affiliation, or religious beliefs of any such employee, eligible, or...

  15. 10 CFR 960.5-2-4 - Offsite installations and operations.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... SITES FOR A NUCLEAR WASTE REPOSITORY Preclosure Guidelines Preclosure Radiological Safety § 960.5-2-4... 40 CFR 191, subpart A. (c) Potentially adverse conditions. (1) The presence of nearby potentially...) Presence of other nuclear installations and operations, subject to the requirements of 40 CFR part 190...

  16. CDC Awards $2.4M to 5 Locales to Fight Zika

    MedlinePlus

    ... Awards $2.4M to 5 Locales to Fight Zika The goal: To assist in monitoring and dealing with Zika-related birth defects To use the sharing features ... Prevention to assist in monitoring and dealing with Zika virus-related birth defects, the agency said Friday. ...

  17. Fuel compositions containing maleic derivatives of 2,5-dimercapto-1,3,4-thiadiazole

    SciTech Connect

    Karol, T.J.

    1989-11-14

    This patent describes a diesel fuel composition. It is characterized by improved wear properties. It comprises: a major portion of middle distillates boiling in the range of about 163{degrees}to 400{degrees}C. and a minor wear improving amount of a reaction product of a maleic compound and 2,5-dimercapto-1,3,4-thiadiazole.

  18. 10 CFR 960.5-2-4 - Offsite installations and operations.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 960.5-2-4 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL... 40 CFR 191, subpart A. (c) Potentially adverse conditions. (1) The presence of nearby potentially...) Presence of other nuclear installations and operations, subject to the requirements of 40 CFR part 190...

  19. 10 CFR 960.5-2-4 - Offsite installations and operations.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 960.5-2-4 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL... 40 CFR 191, subpart A. (c) Potentially adverse conditions. (1) The presence of nearby potentially...) Presence of other nuclear installations and operations, subject to the requirements of 40 CFR part 190...

  20. 10 CFR 960.5-2-4 - Offsite installations and operations.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 960.5-2-4 Energy DEPARTMENT OF ENERGY GENERAL GUIDELINES FOR THE PRELIMINARY SCREENING OF POTENTIAL... 40 CFR 191, subpart A. (c) Potentially adverse conditions. (1) The presence of nearby potentially...) Presence of other nuclear installations and operations, subject to the requirements of 40 CFR part 190...

  1. 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.

  2. 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.

  3. Neutron Scattering Study on spin dynamics in superconducting (TlRb)2Fe4Se5

    SciTech Connect

    Chi, Songxue; Ye, Feng; Bao, Wei; Fang, Dr. Minghu; Wang, H.D.; Dong, C.H.; Savici, Andrei T; Granroth, Garrett E; Stone, Matthew B; Fishman, Randy Scott

    2013-01-01

    Spin dynamics in superconducting (Tl,Rb)2Fe4Se5 was investigated using the inelastic neutron scattering technique. Spin wave branches that span an energy range from 6.5 to 209 meV are success- fully described by a Heisenberg model whose dominant interactions include only the in-plane nearest (J1 and J0 1) and next nearest neighbor (J2 and J0 2) exchange terms within and between the tetramer spin blocks, respectively. These exchange constants, experimentally determined in this work, would crucially constrain the diverse theoretical viewpoints on magnetism and superconductivity in the Fe-based materials.

  4. Effects of lindane, paraquat, toxaphene, and 2,4,5-trichlorophenoxyacetic acid on mallard embryo development

    USGS Publications Warehouse

    Hoffman, D.J.; Eastin, W.C., Jr.

    1982-01-01

    The effects were determined of externally treating mallard (Anas platyrhynchos) eggs with two insecticides (lindane and toxaphene) and two herbicides (paraquat and 2,4,5-T) with formulations and concentrations similar to field applications. Paraquat was the most embryotoxic of the four compounds regardless of the type of vehicle. The LC50 for paraquat was 1.5 lb of active ingredient/ acre in aqueous emulsion and 0.1 lb/acre in the oil vehicle. The other compounds had LC50's that were several orders of magnitude higher. Both paraquat and toxaphene caused some mortality at 1/2 of the field level of application. Paraquat impaired growth and was slightly teratogenic at 1/2 of the field level of application, but required higher concentrations (1.5 to 3 times the field level) to produce brain and visceral defects. Lindane was teratogenic, resulting in multiple defects but only at doses that were greater than five times the field level of application. Toxaphene resulted in defects of the joints at doses close to or exceeding the LC50. The herbicide 2,4,5-T resulted in few toxic effects and relatively few abnormal survivors with gross defects. The overall embryotoxicity with either vehicle was paraquat > lindane > toxaphene > 2,4,5-T on a lb per acre basis. However the potential hazard at exposures of up to five times the field level of application was paraquat > toxaphene; neither lindane nor 2,4,5-T constituted much of a hazard. Both paraquat and lindane were more toxic on a lb-peracre basis when administered in oil vehicle but only paraquat represented a potential hazard at five times the field level of application.

  5. Anticancer activity of 5-benzylidene-2-phenylimino-1, 3-thiazolidin-4-one (BPT) analogs.

    PubMed

    Wu, S; Guo, W; Teraishi, F; Pang, J; Kaluarachchi, K; Zhang, L; Davis, J; Dong, F; Yan, B; Fang, B

    2006-11-01

    We recently identified two compounds of 5-benzylidene-2-phenylimino-1,3-thiazolidin-4-one (BPT) analog, 5-(4-methylbenzylidene)-2-phenylamino-1,3-thiazolidin-4-one (MMPT) and 5-(2,4-dihydroxybenzylidene)-2-phenylimino-1,3-thiazolidin-4-one (DBPT), that can effectively induce apoptosis in cancer cells but not in normal cells, independently of P-glycoprotein status. To further investigate the antitumor activity of BPT analogs, we obtained 18 commercially available analogs of BPT and synthesized 7 analogs in our lab, and analyzed their antitumor activity in various cancer cells, including paclitaxel- and vinorelbine-sensitive and -resistant human lung cancer cells. Two of the compounds were more potent than MMPT or DBPT in induction of apoptosis in certain cancer cell lines and remained tumor selective. Seven compounds did not induce any cytotoxic effects in any of the cell lines tested at the highest concentration tested (31 microM). The other compounds induced cytotoxic effects in some cancer cells but not in others or were less potent than MMPT and DBPT. Cell uptake studies showed that analogs that effectively induced cell killing in paclitaxel- and vinorelbine-resistant cells could be taken up easily by those cells despite their high levels of P-glycoprotein expression. These data further demonstrate that thiazolidinone analogs are not P-glycoprotein substrates and could be useful for treatment of P-glycoprotein overexpressing refractory cancers. PMID:17105441

  6. Impedance and modulus spectroscopy analysis of Mn0.5Zn0.5Fe2O4 nanoparticles

    NASA Astrophysics Data System (ADS)

    Aireddy, H.; Bidayat, U.; Das, A. K.

    2013-02-01

    Nanocrystalline spinel ferrite of Mn0.5Zn0.5Fe2O4 was prepared by sol-gel method. Structural analysis using high resolution X-ray diffraction, scanning electron microscope, and high resolution transmission electron microscope, reveals the formation of single phase compound in cubic symmetry of spinel structure. The variation of impedance spectra with temperature indicates retention of typical negative temperature coefficient of resistivity, and the presence of temperature dependent electrical relaxation phenomena. Complex modulus spectra confirmed the presence of non-Debye type single relaxation process. The relaxation observed at low temperatures and low frequencies corresponds to grain boundary polarization.

  7. Synthesis, characterization, and crystal structure of 2-iodo-3,4,5-trimethoxybenzoic acid

    NASA Astrophysics Data System (ADS)

    Kolev, Iliyan N.; Petrova, Svetlana P.; Nikolova, Rositsa P.; Dimowa, Louiza T.; Shivachev, Boris L.

    2013-02-01

    This work describes the synthesis of 2-iodo-3,4,5-trimethoxybenzoic acid. The combination of iodine and silver trifluoroacetate (AgTFA) reagents was used successfully for the iodination of 3,4,5-trimetoxybenzoic acid. To improve the efficiency of the synthetic process a significant modification on the experimental design was also performed. The main structural features of the obtained aryl iodide were investigated by a single crystal X-ray diffraction analysis, FTIR, 1H and 13C NMR spectroscopy.

  8. A toxicological study of 1,2,4-triazole-5-one

    SciTech Connect

    London, J.

    1988-12-01

    The acute oral LD/sub 50/ values for 1,2,4-triazole-5-one (TO) 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 TO to have potential sensitizing effects. Skin application studies on the rabbit demonstrated it was cutaneously nonirritating. This material was also nonirritating in the rabbit eye application studies. 4 refs., 1 tab.

  9. 2,5-dimethylthiophene coordination to three metal centers in (. eta. sup 4 ,S-. mu. sub 3 -2,5-Me sub 2 T)(IrCp sup * )(Mo(CO) sub 2 Cp) sub 2

    SciTech Connect

    Chen, Jiabi; Angelici, R.J. )

    1990-03-01

    The reaction of Cp{sup *}Ir({eta}{sup 4}-2,5-Me{sub 2}T), where {eta}{sup 4}-2,5-Me{sub 2}T is 2,5-dimethylthiophene coordinated through the four ring carbons, with Cp(CO){sub 2}Mo{triple bond}Mo(CO){sub 2}Cp gives ({eta}{sup 4},S-{mu}{sub 3}-2,5-Me{sub 2}T)(IrCp{sup *})(Mo(CO){sub 2}Cp){sub 2}, in which the bridging thiophene is {eta}{sup 4}-coordinated to the Ir and bonded via the sulfur to both Mo atoms. The same product is obtained from the ring-opened isomer of Cp{sup *}Ir(2,5-Me{sub 2}T). The structure of the product, which is the first example of a thiophene coordinated to three metal centers, was established by X-ray crystallography.

  10. (2-Arylethenyl)-1,3,5-triazin-2-amines as a novel histamine H4 receptor ligands.

    PubMed

    Kamińska, Katarzyna; Ziemba, Julia; Ner, Joanna; Schwed, Johannes Stephan; Łażewska, Dorota; Więcek, Małgorzata; Karcz, Tadeusz; Olejarz, Agnieszka; Latacz, Gniewomir; Kuder, Kamil; Kottke, Tim; Zygmunt, Małgorzata; Sapa, Jacek; Karolak-Wojciechowska, Janina; Stark, Holger; Kieć-Kononowicz, Katarzyna

    2015-10-20

    Within the constantly growing number of histamine H4 (H4R) receptor ligands there is a large group of azine derivatives. A series of novel compounds in the group of 4-methylpiperazine-1,3,5-triazine-2-amines were designed and obtained. Considered structures were modified at the triazine 6-position by introduction of variously substituted arylethenyl moieties. Their affinities to histamine H4 receptors were evaluated in radioligand binding assays with use of Sf9 cells, transiently expressing human H4R. Pharmacological studies results allowed to identify 4-[(E)-2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (Ki = 253 nM) as the most potent compound in the present series. PMID:26360048

  11. Synthesis, structures, electrochemical studies and antioxidant activity of 5-aryl-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acids

    NASA Astrophysics Data System (ADS)

    Quiroga, Jairo; Romo, Pablo E.; Ortiz, Alejandro; Isaza, José Hipólito; Insuasty, Braulio; Abonia, Rodrigo; Nogueras, Manuel; Cobo, Justo

    2016-09-01

    The synthesis of 5-aryl-4-oxo-3,4,5,8-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylic acids 3 from the reaction of 6-aminopyrimidines 1 with arylidene derivatives of pyruvic acid 2 under microwave and ultrasound irradiation is described. The orientation of cyclization process was determined by NMR measurements. The methodology provides advantages such as high yields and friendly to the environment without the use of solvents. The antioxidant properties, DPPH free radical scavenging, ORAC, and anodic potential oxidation of the new pyridopyrimidines were studied.

  12. Lipophilic and hydrophilic esters of 4-acetyl-2-(2-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one as antihypertensive agents.

    PubMed

    Fogt, S W; Scozzie, J A; Heilman, R D; Powers, L J

    1980-12-01

    In an attempt to enhance the antihypertensive activity of 4-acetyl-2-(2-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one, 1, a series of lipophilic and hydrophilic esters was synthesized. These derivatives possessed increased lipid and aqueous solubility, respectively. The esters, in general, cause a larger blood-pressure drop than 1 when tested at high doses in the spontaneously hypertensive rat (SHR) model. At lower doses the antihypertensive activity is the same as with 1. PMID:7452699

  13. Biallelic expression of Tssc4, Nap1l4, Phlda2 and Osbpl5 in adult cattle.

    PubMed

    Wang, Mengnan; Li, Dongjie; Zhang, Mingyue; Yang, Wenzhi; Wu, Guojiang; Cui, Yali; Li, Shijie

    2015-09-01

    Genomic imprinting of the Cdkn1c/Kcnq1ot1 region shows lack of conservation between human and mouse. This region has been reported to be associated with Beckwith-Wiedemann syndrome (BWS) and cancer. To increase our understanding of imprinted genes in bovine Cdkn1c/Kcnq1ot1 imprinting cluster, we assessed the imprinting status of four cattle genes (Tssc4,Nap1l4, Phlda2 and Osbpl5) in seven types of tissues: heart, liver, spleen, lung, kidney, skeletal muscle and subcutaneous fat using polymorphism-based sequencing approach. It was found that all the four genes showed biallelic expression in tissues in which transcripts were detected. Nap1l4 and Tssc4 were detected in all examined tissues, while the expression of Phlda2 and Osbpl5 was tissue-specific. Phlda2 was not detected in heart and subcutaneous fat, and Osbpl5 was not detected in spleen and skeletal muscle. In addition, identification of species-specific imprinted genes is necessary to understand the evolution of genomic imprinting and to elucidate mechanisms leading to allele-specific expression. PMID:26440077

  14. Ferroelectric Properties of Ba2Bi4Ti5O18 Doped with Pb2+, Al3+, Ga3+, In3+, Ta5+ Aurivillius Phases

    NASA Astrophysics Data System (ADS)

    Rosyidah, A.; Onggo, D.; Khairurrijal, Ismunandar

    2008-03-01

    In recent years, bismuth layer structured ferroelectrics (BLSFs) have been given much attention because some materials, such as Ba2Bi4Ti5O18, are excellent candidate materials for nonvolatile ferroelectric random access memory (FRAM) applications. BLSFs are also better candidates because of their higher Curie points. Recently, we have carried out computer simulation in atomic scale in order to predict the energies associated with the accommodation of aliovalent and isovalent dopants (Pb2+, Al3+, Ga3+, In3+, Ta5+) in the Aurivillius structure of Ba2Bi4Ti5O18. In this work, the predicted stable phases were synthesized using solid state reactions and their products then were characterized using powder X-ray diffraction method. The cell parameters were determined using Rietveld refinement in orthorhombic system with space group of B2cb. The cell parameters for Ba2Bi4Ti5O18 doped with Pb2+, Al3+, Ga3+, In3+, Ta5+ were a = 5.5006(6) b = 5.4990(5) c = 50.5440(7) Å; a = 5.5012(4) b = 5.4986(8) c = 50.5449(7) Å; a = 5.5006(3) b = 5.4999(3) c = 50.5437(9) Å; a = 5.5007(4) b = 5.4989(7) c = 50.5446(6) Å; and a = 5.5000(5) b = 5.4995(8) c = 50.5436(6) Å. Results from the ferroelectric properties measurement for Ba2Bi4Ti5O18 doped with Pb2+, Al3+, Ga3+, In3+, Ta5+ were Pr = 16.7 μC/cm2, Ec = 35.1 kV/cm; Pr = 15.9 μC/cm2, Ec = 33.8 kV/cm; Pr = 15.6 μC/cm2, Ec = 34.2 kV/cm; Pr = 15.3 μC/cm2, Ec = 34.0 kV/cm; Pr = 16.9 μC/cm2, Ec = 35.6 kV/cm.

  15. The metabolism of gamma-2,3,4,5,6-pentachlorocyclohex-1-ene and gamma-hexachlorocyclohexane in rats.

    PubMed

    Grover, P L; Sims, P

    1965-08-01

    1. After intraperitoneal administration, gamma-hexachlorocyclohexane (Gammexane) and gamma-2,3,4,5,6-pentachlorocyclohex-1-ene were converted by rats into 2,3,5- and 2,4,5-trichlorophenol, which were excreted as free phenols and as sulphuric acid and glucuronic acid conjugates. 2. Derivatives of 2,4,5-trichlorophenol and 2,4,5-trichlorophenyl glucosiduronic acid and 2,4-dichlorophenylmercapturic acid were isolated from the urine as metabolites of gamma-2,3,4,5,6-pentachlorocyclohex-1-ene. 3. The phenolic metabolites of gamma-hexachlorocyclohexane and gamma-2,3,4,5,6-pentachlorocyclohex-1-ene isolated from urine were similar to those of 1,2,4-trichlorobenzene, which indicates that the two latter compounds are intermediates in gamma-hexachlorocyclohexane metabolism in rats. PMID:4158352

  16. 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.

  17. An amino-imino resonance study of 2-amino-4-methylpyridinium nitrate and 2-amino-5-methylpyridinium nitrate.

    PubMed

    Yan, Xing-Chen; Fan, Yu-Hua; Bi, Cai-Feng; Zhang, Xia; Zhang, Zhong-Yu

    2013-01-01

    The contributions of the amino and imino resonance forms to the ground-state structures of 2-amino-4-methylpyridinium nitrate, C(6)H(9)N(2)(+)·NO(3)(-), and the previously reported 2-amino-5-methylpyridinium nitrate [Yan, Fan, Bi, Zuo & Zhang (2012). Acta Cryst. E68, o2084], were studied using a combination of IR spectroscopy, X-ray crystallography and density functional theory (DFT). The results show that the structures of 2-amino-4-methylpyridine and 2-amino-5-methylpyridine obtained upon protonation are best described as existing largely in the imino resonance forms. PMID:23282916

  18. Synthesis and antifungal activity of 2-hydroxy-4,5-methylenedioxyaryl ketones as analogues of kakuol.

    PubMed

    Musso, Loana; Dallavalle, Sabrina; Merlini, Lucio; Farina, Gandolfina

    2010-04-01

    In a study aiming to determine the structural elements essential to the antifungal activity of kakuol, we synthesized a series of 2-hydroxy-4,5-methylenedioxyaryl ketones, and we assayed their in vitro antifungal activity. The most sensitive target organisms to the action of these class of compounds were Phytophthora infestans, Phytium ultimum, Cercospora beticola, Cladosporium cucumerinum, and Rhizoctonia solani. Most of the analogs showed a remarkable in vitro activity, and some of them appeared significantly more effective than the natural product. The biological activity was mainly affected by introducing structural modification on the carbonyl moiety of the natural-product molecule. In particular, compound 5a, bearing a C=C bond conjugated to the C=O group, was found active with a MIC value of 10 microg ml(-1) against Cladosporium cucumerinum. The results suggest that 2-hydroxy-4,5-methylenedioxyaryl ketones can be considered promising candidates in the development of new antifungal compounds. PMID:20397224

  19. Topotactic reductive synthesis of A-site cation-ordered perovskite YBaCo2O x (x = 4.5-5.5) epitaxial thin films

    NASA Astrophysics Data System (ADS)

    Katayama, Tsukasa; Chikamatsu, Akira; Fukumura, Tomoteru; Hasegawa, Tetsuya

    2016-04-01

    A-site cation-ordered perovskite YBaCo2O x epitaxial films were synthesized by combining pulsed-laser deposition and topotactic reduction using CaH2. The oxygen contents (x) of the films could be controlled in a range of 4.5-5.5 by adjusting the reaction temperature. The c-axis length of the YBaCo2O x films decreased with decreasing x when x ≥ 5.3 but drastically increased when x ˜ 4.5. In contrast, the in-plane lattice constants remained locked-in by the substrate after the reaction. The metal insulator transition observed in bulk YBaCo2O5.5 was substantially suppressed in the present film, likely because of the epitaxial strain effect. The resistivity of the films was significantly enhanced by changing the x value from ˜5.5 to ˜4.5, reflecting the distortion of the CoO x layers.

  20. Biological and mechanistic activities of xanthorrizol and 4-(1',5'-dimethylhex-4'-enyl)-2-methylphenol isolated from Iostephane heterophylla.

    PubMed

    Mata, R; Martínez, E; Bye, R; Morales, G; Singh, M P; Janso, J E; Maiese, W M; Timmermann, B

    2001-07-01

    Xanthorrizol (1) and 4-(1',5'-dimethylhex-4'-enyl)-2-methylphenol (2) were identified as the principal antimicrobial components of a CH(2)Cl(2)-MeOH (1:1) extract derived from Iostephane heterophylla. Compound 2 is a new natural product, but has been synthesized. Both compounds exhibited low level activity (MICs of 16-32 microg/mL) against methicillin-resistant staphylococci and vancomycin-resistant enterococci. They were either inactive or poorly active against Gram-negative bacteria and yeast. Mechanistic studies performed in Escherichia coli imp suggested nonspecific inhibition of DNA, RNA, and protein synthesis by both of these compounds. Compound 1 was tested in an in vivo model; it did not provide protection to mice infected with Staphylococcus aureus. PMID:11473422

  1. Synthesis of functionalized Co0.5Zn0.5Fe2O4 nanoparticles for biomedical applications

    NASA Astrophysics Data System (ADS)

    Bohara, R. A.; Yadav, H. M.; Thorat, N. D.; Mali, S. S.; Hong, C. K.; Nanaware, S. G.; Pawar, S. H.

    2015-03-01

    In this paper, we report a simple one step method for the synthesis of uniform, water dispersible amine functionalized Co0.5Zn0.5Fe2O4 nanoparticles (AF-CZF) of size about 6 nm. The synthesis process was accomplished by refluxing Fe(acac)3, Co(acac)2 and Zn(acac)2 in diethylene glycol and ethanolamine. The magnetic nanoparticles were characterized by XRD, TGDTA, FTIR, SEM and TEM techniques. Their magnetic properties were also studied by using SQUID. The synthesized particles show superparamagnetism at room temperature. AF-CZF nanoparticles exhibit good cell viability, which is above 95% at a concentration of 80 μg mL-1 on MCF7 cell line. The AF-CZF can be a new versatile platform for many interesting biomedical applications.

  2. CBe5Hn((n-4)) (n = 2-5): Hydrogen-Stabilized CBe5 Pentagons Containing Planar or Quasi-Planar Pentacoordinate Carbons.

    PubMed

    Guo, Jin-Chang; Ren, Guang-Ming; Miao, Chang-Qing; Tian, Wen-Juan; Wu, Yan-Bo; Wang, Xiaotai

    2015-12-31

    The diagonal relationship between beryllium and aluminum and the isoelectronic relationship between BeH unit and Al atom were utilized to design a new series ppC- or quasi-ppC-containing species C5v CBe5H5(+), Cs CBe5H4, C2v CBe5H3(-), and C2v CBe5H2(2-) by replacing the Al atoms in previously reported global minima planar pentacoordinate carbon (ppC) species D5h CAl5(+), C2v CAl4Be, C2v CAl3Be2(-), and C2v CAl2Be3(2-) with BeH units. The three-center two-electron (3c-2e) bonds formed between Be and bridging H atoms were crucial for the stabilization of these ppC species. The natural bond orbital (NBO) and adaptive natural density partitioning (AdNDP) analyses revealed that the central ppCs or quasi-ppCs possess the stable eight electron-shell structures. The AdNDP analyses also disclosed that these species are all 6σ+2π double-aromatic in nature. The aromaticity was proved by the calculated negative nucleus-independent chemical shifts (NICS) values. DFT and high-level CCSD(T) calculations revealed that these ppC- or quasi-ppC species are the global minimum or competitive low-lying local minimum (Cs CBe5H4) on their potential energy surfaces. The Born-Oppenheimer molecular dynamic (BOMD) simulations revealed that the H atoms in C2v CBe5H3(-) and C2v CBe5H2(2-) can easily rotate around the CBe5 cores and the structure of quasi-planar C5v CBe5H5(+) will become the planar structure at room temperature; however, these interesting dynamic behaviors did not indicate the kinetic instability as the basic ppC structures were maintained during the simulations. Therefore, it would be potentially possible to realize these interesting ppC- or quasi-ppc-species in future experiments. PMID:26694982

  3. Neutron scattering study on cathode LiMn2O4 and solid electrolyte 5(Li2O)(P2O5)

    NASA Astrophysics Data System (ADS)

    Kartini, E.; Putra, Teguh P.; Jahya, A. K.; Insani, A.; Adams, S.

    2014-09-01

    Neutron scattering is very important technique in order to investigate the energy storage materials such as lithium-ion battery. The unique advantages, neutron can see the light atoms such as Hydrogen, Lithium, and Oxygen, where those elements are negligible by other corresponding X-ray method. On the other hand, the energy storage materials, such as lithium ion battery is very important for the application in the electric vehicles, electronic devices or home appliances. The battery contains electrodes (anode and cathode), and the electrolyte materials. There are many challenging to improve the existing lithium ion battery materials, in order to increase their life time, cyclic ability and also its stability. One of the most scientific challenging is to investigate the crystal structure of both electrode and electrolyte, such as cathodes LiCoO2, LiMn2O4 and LiFePO4, and solid electrolyte Li3PO4. Since all those battery materials contain Lithium ions and Oxygen, the used of neutron scattering techniques to study their structure and related properties are very important and indispensable. This article will review some works of investigating electrodes and electrolytes, LiMn2O4 and 5(Li2O)(P2O5), by using a high resolution powder diffraction (HRPD) at the multipurpose research reactor, RSG-Sywabessy of the National Nuclear Energy Agency (BATAN), Indonesia.

  4. Crystal structure of 4,4′,4′′-(1,3,5-triazine-2,4,6-tri­yl)tripyridinium trichloride 2.5-hydrate

    PubMed Central

    Ling, Bo-Kai; Feng, Xiao-Long; Li, Yang; Luan, Tian-Gang

    2015-01-01

    The asymmetric unit of the title compound, C18H15N6 3+·3Cl−·2.5H2O, contains two independent (1,3,5-triazine-2,4,6-tri­yl)tripyridinium cations. Both cations are approximately planar, the r.m.s. deviations of fitted non-H atoms being 0.045 and 0.051 Å. In the crystal, extensive O—H⋯Cl, O—H⋯O, N—H⋯Cl and N—H⋯O hydrogen bonds and weak C—H⋯Cl and C—H⋯O inter­actions link the organic cations, Cl− anions and water mol­ecules into a three-dimensional supra­molecular architecture. π–π stacking between the pyridine rings of adjacent cations is also observed, the centroid-to-centroid distance being 3.7578 (8) Å. PMID:26594564

  5. Effect of Zn2+ Substitution on the Structure and Magnetic Properties of Co0.5Cu0.5Fe2O4 Synthesized by Solvothermal Method

    NASA Astrophysics Data System (ADS)

    Huang, Xusheng; Zhou, Yuan; Wu, Wenwei; Xu, Jiawei; Liu, Shangqian; Liu, Dongsheng; Wu, Juan

    2016-06-01

    A series of Zn2+ doped Co-Cu ferrites with the formula Co0.5Cu0.5- x Zn x Fe2O4 (0.0 ≤ x ≤ 0.3) have been successfully synthesized using the solvothermal method. X-ray diffraction and scanning electron microscopy results indicate that a high-crystallized cubic Co0.5Cu0.5- x Zn x Fe2O4 with rod-like structure is obtained when the precursor is calcined at 800°C in air for 3 h. The lattice parameters increase with the increase of Zn2+ additional amount, attributed to the larger ionic radius of the substituted ion Zn2+ than Cu2+ ionic radius. Zn2+ substitution can improve the magnetic properties of Co0.5Cu0.5- x Zn x Fe2O4. Co0.5Cu0.4Zn0.1Fe2O4 obtained at 800°C has the highest specific saturation magnetization (73.7 ± 0.9 emu/g) and magnetic moment (3.13 ± 0.04 B.M.).

  6. (2R)-4-Oxo-4[3-(Trifluoromethyl)-5,6-diihydro:1,2,4}triazolo[4,3-a}pyrazin-7(8H)-y1]-1-(2,4,5-trifluorophenyl)butan-2-amine: A Potent, Orally Active Dipeptidyl Peptidase IV Inhibitor for the Treatment of Type 2 Diabetes

    SciTech Connect

    Kim, D.; Wang, L.; Beconi, M.; Eiermann, G.; Fisher, M.; He, H.; Hickey, G.; Kowalchick, Jennifer; Leiting, Barbara; Lyons, K.; Marsilio, F.; McCann, F.; Patel, R.; Petrov, A.; Scapin, G.; Patel, S.; Roy, R.; Wu, J.; Wyvratt, M.; Zhang, B.; Zhu, L.; Thornberry, N.; Weber, A.

    2010-11-10

    A novel series of {beta}-amino amides incorporating fused heterocycles, i.e., triazolopiperazines, were synthesized and evaluated as inhibitors of dipeptidyl peptidase IV (DPP-IV) for the treatment of type 2 diabetes. (2R)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine (1) is a potent, orally active DPP-IV inhibitor (IC{sub 50} = 18 nM) with excellent selectivity over other proline-selective peptidases, oral bioavailability in preclinical species, and in vivo efficacy in animal models. MK-0431, the phosphate salt of compound 1, was selected for development as a potential new treatment for type 2 diabetes.

  7. 2-pyrazinylnitrene and 4-pyrimidylnitrene. Ring expansion to 1,3,5-triazacyclohepta-1,2,4,6-tetraene and ring opening to (2-Isocyanovinyl)carbodiimide.

    PubMed

    Addicott, Chris; Wong, Ming Wah; Wentrup, Curt

    2002-11-29

    Tetrazolo[1,5-a]pyrazine/2-azidopyrazine 9T/9A undergo photolysis in Ar matrix at cryogenic temperatures to yield 1,3,5-triazacyclohepta-1,2,4,6-tetraene 21 as the first observable intermediate, and 1-cyanoimidazole 11 and (2-isocyanovinyl)carbodiimide 22 as the final products. The latter tautomerizes to 2-(isocyanovinyl)cyanamide 23 on warming to 40 K. The same intermediate 21 and the same final products are obtained on matrix photolysis of the isomeric tetrazolo[1,5-c]pyrimidine/4-azidopyrimidine 24T/24A. These photolysis results as well as those of the previously reported thermal ring contraction of (15)N-labeled 2-pyrazinyl- and 4-pyrimidylnitrenes to 1-cyanoimidazoles can all be rationalized in terms of selective ring opening of 21 or nitrine 10 to a nitrile ylide zwitterion 28 prior to formation of the final products, 11 and 22. The results are supported by high-level ab initio and DFT calculations (CASPT2-CASSCF(6,6), G3(MP2), and B3LYP/6-31+G) of the energies and IR spectra of the intermediates and products. PMID:12444636

  8. Role of Phosphatidylinositol 4,5-Bisphosphate in Regulating EHD2 Plasma Membrane Localization

    PubMed Central

    Simone, Laura C.; Caplan, Steve; Naslavsky, Naava

    2013-01-01

    The four mammalian C-terminal Eps15 homology domain-containing proteins (EHD1-EHD4) play pivotal roles in endocytic membrane trafficking. While EHD1, EHD3 and EHD4 associate with intracellular tubular/vesicular membranes, EHD2 localizes to the inner leaflet of the plasma membrane. Currently, little is known about the regulation of EHD2. Thus, we sought to define the factors responsible for EHD2’s association with the plasma membrane. The subcellular localization of endogenous EHD2 was examined in HeLa cells using confocal microscopy. Although EHD partner proteins typically mediate EHD membrane recruitment, EHD2 was targeted to the plasma membrane independent of two well-characterized binding proteins, syndapin2 and EHBP1. Additionally, the EH domain of EHD2, which facilitates canonical EHD protein interactions, was not required to direct overexpressed EHD2 to the cell surface. On the other hand, several lines of evidence indicate that the plasma membrane phospholipid phosphatidylinositol 4,5-bisphosphate (PIP2) plays a crucial role in regulating EHD2 subcellular localization. Pharmacologic perturbation of PIP2 metabolism altered PIP2 plasma membrane distribution (as assessed by confocal microscopy), and caused EHD2 to redistribute away from the plasma membrane. Furthermore, overexpressed EHD2 localized to PIP2-enriched vacuoles generated by active Arf6. Finally, we show that although cytochalasin D caused actin microfilaments to collapse, EHD2 was nevertheless maintained at the plasma membrane. Intriguingly, cytochalasin D induced relocalization of both PIP2 and EHD2 to actin aggregates, supporting a role of PIP2 in controlling EHD2 subcellular localization. Altogether, these studies emphasize the significance of membrane lipid composition for EHD2 subcellular distribution and offer new insights into the regulation of this important endocytic protein. PMID:24040268

  9. Synthesis, structures, and properties of 1,2,4,5-benzenetetrathiolate linked group 10 metal complexes.

    PubMed

    Arumugam, Kuppuswamy; Shaw, Mohamed C; Chandrasekaran, P; Villagrán, Dino; Gray, Thomas G; Mague, Joel T; Donahue, James P

    2009-11-16

    Dimetallic compounds [(P-P)M(S(2)C(6)H(2)S(2))M(P-P)] (M = Ni, Pd; P-P = chelating bis(phosphine), 3a-3f) are prepared from O=CS(2)C(6)H(2)S(2)C=O or (n)Bu(2)SnS(2)C(6)H(2)S(2)Sn(n)Bu(2), which are protected forms of 1,2,4,5-benzenetetrathiolate. Selective monodeprotections of O=CS(2)C(6)H(2)S(2)C=O or (n)Bu(2)SnS(2)C(6)H(2)S(2)Sn(n)Bu(2) lead to [(P-P)Ni(S(2)C(6)H(2)S(2)C=O)] or [(P-P)Ni(S(2)C(6)H(2)S(2)Sn(n)Bu(2))]; the former is used to prepare trimetallic compounds [(dcpe)Ni(S(2)C(6)H(2)S(2))M(S(2)C(6)H(2)S(2))Ni(dcpe)] (M = Ni (6a) or Pt (6b); dcpe = 1,2-bis(dicyclohexylphosphino)ethane). Compounds 3a-3f are redox active and display two oxidation processes, of which the first is generally reversible. Dinickel compound [(dcpe)Ni(S(2)C(6)H(2)S(2))Ni(dcpe)] (3d) reveals two reversible oxidation waves with DeltaE(1/2) = 0.66 V, corresponding to K(c) of 1.6 x 10(11) for the mixed valence species. Electrochemical behavior is unstable to repeated scanning in the presence of [Bu(4)N][PF(6)] electrolyte but indefinitely stable with Na[BArF(24)] (BArF(24) = tetrakis(3,5-bis(trifluoromethyl)phenyl)borate), suggesting that the radical cation generated by oxidation is vulnerable to reaction with PF(6)(-). Chemical oxidation of 3d with [Cp(2)Fe][BArF(24)] leads to formation of [3d][BArF(24)]. Structural identification of [3d][BArF(24)] reveals appreciable shortening and lengthening of C-S and C-C bond distances, respectively, within the tetrathioarene fragment compared to charge-neutral 3d, indicating this to be the redox active moiety. Attempted oxidation of [(dppb)Ni(S(2)C(6)H(2)S(2))Ni(dppb)] (3c) (dppb = 1,2-bis(diphenylphosphino)benzene) with AgBArF(24) produces [[(dppb)Ni(S(2)C(6)H(2)S(2))Ni(dppb)](2)(mu-Ag(2))][BArF(24)](2), [4c][BArF(24)](2), in which no redox chemistry has occurred. Crystal structures of bis(disulfide)-linked compounds [(P-P)Ni(S(2)C(6)H(2)(mu-S(2))(2)C(6)H(2)S(2))Ni(P-P)] are reported. Near IR spectroscopy upon cationic [3d](+) and neutral 6a

  10. Solid-State Synthesis and Structure of the Enigmatic Ammonium Octaborate: (NH4)2[B7O9(OH)5]·3/4B(OH)3·5/4H2O.

    PubMed

    Neiner, Doinita; Sevryugina, Yulia V; Schubert, David M

    2016-09-01

    The compound known since the 19th century as ammonium octaborate was structurally characterized revealing the ammonium salt of the ribbon isomer of the heptaborate anion, [B7O9(OH)5](2-), with boric acid and water molecules. Of composition (NH4)2B7.75O12.63·4.88H2O, it approximates the classical ammonium octaborate composition (NH4)2B8O13·6H2O and has the structural formula {(NH4)2[B7O9(OH)5]}4·3B(OH)3·5H2O. It spontaneously forms at room temperature in solid-state mixtures of ammonium tetraborate and ammonium pentaborate. It crystallizes in the monoclinic space group P21/c with a = 11.4137(2) Å, b = 11.8877(2) Å, c = 23.4459(3) Å, β = 90.092(1)°, V = 3181.19(8) Å(3), and Z = 2 and contains well-ordered ammonium cations and [B7O9(OH)5](2-) anions and disordered B(OH)3 and H2O molecules linked by extensive H bonding. Expeditious solid-state formation of the heptaborate anion under ambient conditions has important implications for development of practical syntheses of industrially useful borates. PMID:27513178

  11. Crystal structure and superconductivity in (Cu,Hg)Ba2Ca4Cu5Oy

    NASA Astrophysics Data System (ADS)

    Akimoto, J.; Kawaguchi, K.; Sohma, M.; Hayakawa, H.; Gotoh, Y.; Oosawa, Y.; Tokiwa, K.; Iyo, A.; Ihara, H.

    1997-02-01

    A new solid-solution superconductor, (Cu,Hg)Ba2Ca4Cu5Oy with the tetragonal lattice parameters a = 3.849(2) Å and c = 21.496(3) Å, has been synthesized by the high-temperature and high-pressure technique. The structure refinement of the as-prepared (Cu,Hg)-1245 by the single-crystal X-ray diffraction method confirmed the substitutional composition (Cu0.76Hg0.24)Ba2Ca4Cu5O12.45, whose cationic composition was close to that obtained by chemical analysis. The additional Cu atoms at the mercury site construct the chain-like oxygen coordination. The superstructure observed in Cu-1245 disappeared by the partial substitution of mercury for copper in the present (Cu,Hg)-1245. The structure refinement of the as-prepared Hg-1245 revealed the mercury-site deficiency of about 20%.

  12. Preparation and properties of 3-amino-5-nitro-1,2,4-triazole

    SciTech Connect

    Lee, Kien-Yin; Storm, C.B.

    1990-10-01

    A novel method for the preparation of 3-amino-5-nitro-1,2,4-triazole (ANTA) has been invented. The yield of ANTA by selective reduction of the ammonium salt of 3,5-dinitro-1,2,4-triazole with hydrazine hydrate is 94% to 96% under mild reaction conditions. There is no volatile hydrazine present at the end of the reaction as it is isolated as hydrazine hydrochloride. ANTA, a potential insensitive explosive, has a crystal density of 1.82 g/cm{sup 3}, and a positive heat of formation ({Delta}H{sub f}) of 21.0 kcal/mol, and is thermally stable. The detonation velocity of ANTA, calculated at crystal density, is higher than that of triaminotrinitrobenzene. In addition to the preparation of ANTA, we have also synthesized a new hydrazinium salt of ANTA. 6 refs., 2 tabs.

  13. Hepatic effects of a highly purified 2,2',3,4,4',5,5'-heptachlorbiphenyl (PCB 180) in male and female rats.

    PubMed

    Roos, Robert; Andersson, Patrik L; Halldin, Krister; Håkansson, Helen; Westerholm, Emma; Hamers, Timo; Hamscher, Gerd; Heikkinen, Päivi; Korkalainen, Merja; Leslie, Heather A; Niittynen, Marjo; Sankari, Satu; Schmitz, Hans-Joachim; van der Ven, Leo T M; Viluksela, Matti; Schrenk, Dieter

    2011-06-18

    PCB 180 (2,2',3,4,4',5,5'-heptachlorobiphenyl) is a persistent and accumulating polychlorinated biphenyl abundantly present in food and the environment. In this study, we used highly purified PCB 180 (dioxinlike impurities: 2.7 ng TEQ(WHO)/g PCB 180) in a 28-day toxicity study in young adult Sprague-Dawley rats. Male and female rats were given total doses of 3, 10, 30, 100, 300, 1000 or 1700 mg/kg b.w. PCB 180 by gavage. Increased liver weights were observed at ≥ 300 mg/kg b.w. in males and females. No increases in serum ALT or ALP activities were found. A significant increase in liver pentoxyresorufin O-dealkylase (PROD) activity was found in males at ≥ 10 mg/kg b.w. and in females at ≥ 30 mg/kg b.w. In both genders, a significant induction of hepatic 7-ethoxyresorufin O-deethylase (EROD) activity was also observed in males at ≥ 10 mg/kg b.w. and in females at ≥ 300 mg/kg b.w. Western blotting showed that mainly cytochromes P450 (CYPs) 2B1/2 and 3A1 were induced while slight effects were seen on CYP1A1, CYP1A2 and CYP1B1. However, no induction of CYP1A1, 1A2 and 1B1 was found on the mRNA level, except for a slight effect in females at 1000 mg/kg b.w. Furthermore, hepatic UDP-glucuronosyltransferases (UGTs) 1A1 and 1A6 were markedly induced in males and slightly induced in females. The hepatic concentrations of apolar retinoids were decreased in males at ≥ 30 mg/kg b.w. and in females at ≥ 300 mg/kg b.w. Taken together our findings show that pure PCB 180 leads to hepatic changes in a dose range which did not cause CYP1A1 induction but causes centrilobular liver hypertrophy, affects drug-metabolizing enzymes involved in the metabolism of exogenous and endogenous substrates and leads to changes in liver retinoid levels. A benchmark dose (BMD) approach is presented in order to model lowest effective dose levels for these effects. Comparison of PCB 180 liver level related to BMDL₅ for hepatic hypertrophy in rats with human data on 'total' hepatic PCB

  14. Synthesis and anti-inflammatory activity of 5-(6-methyl-2-substituted 4-pyrimidinyloxymethyl)-1,3,4-oxadiazole-2-thiones and their 3-morpholinomethyl derivatives.

    PubMed

    Jakubkiene, Virginija; Burbuliene, Milda Malvina; Mekuskiene, Giedrute; Udrenaite, Emilija; Gaidelis, Povilas; Vainilavicius, Povilas

    2003-04-01

    The synthesis of 5-(6-methyl-2-substituted 4-pyrimidinyloxymethyl)-2,3-dihydro-1,3,4-oxadiazole-2-thiones and their 3-morpholinomethyl derivatives and the results of anti-inflammatory activity in vivo are described. Most of the tested compounds exhibited anti-inflammatory activity and some of them were more active than acetylsalicylic acid. PMID:12727542

  15. Photophysics of 2-(4'-amino-2'-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine and its analogues: intramolecular proton transfer versus intramolecular charge transfer.

    PubMed

    Behera, Santosh Kumar; Karak, Ananda; Krishnamoorthy, G

    2015-02-12

    Photophysical characteristics of 2-(4'-amino-2'-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine (AHPIP-c) have been studied in various aprotic and protic solvents using UV-visible, steady state fluorescence and time-resolved fluorescence spectroscopic techniques. To comprehend the competition between the intramolecular charge transfer (ICT) and the excited state intramolecular proton transfer (ESIPT) processes, the photophysical properties of 2-(4'-amino-2'-methoxyphenyl)-1H-imidazo-[4,5-c]pyridine (AMPIP-c) and 2-(4'-aminophenyl)-1H-imidazo-[4,5-c]pyridine (APIP-c) were also investigated. Though APIP-c displays twisted ICT (TICT) emission in protic solvents, AHPIP-c exhibits normal and tautomer emissions in aprotic as well as in protic solvents due to ESIPT. However, the methoxy derivative, AMPIP-c, emits weak TICT fluorescence in methanol. PMID:25337987

  16. Crystal structure of 4'-{[4-(2,2':6',2''-terpyrid-yl-4'-yl)phen-yl]ethyn-yl}biphenyl-4-yl (2,2,5,5-tetra-methyl-1-oxyl-3-pyrrolin-3-yl)formate benzene 2.5-solvate.

    PubMed

    Meyer, Andreas; Schnakenburg, Gregor; Schiemann, Olav

    2015-10-01

    The title compound, C44H35N4O3·2.5C6H6 (1), consists of a terpyridine and a N-oxylpyrroline-3-formate group separated by an aromatic spacer, viz. 4-(phenyl-ethyn-yl)-1,1'-biphenyl. It crystallized in the triclinic space group P-1 with two and a half benzene solvate mol-ecules (one benzene mol-ecule is located about an inversion center), while the di-chloro-methane solvate (2) of the same mol-ecule [Ackermann et al. (2015 ▸). Chem. Commun. 51, 5257-5260] crystallized in the tetra-gonal space group P42/n, with considerable disorder in the mol-ecule. In (1), the terpyridine (terpy) group assumes an all-trans conformation typical for terpyridines. It is essentially planar with the two outer pyridine rings (B and C) inclined to the central pyridine ring (A) by 8.70 (15) and 14.55 (14)°, respectively. The planes of the aromatic spacer (D, E and F) are nearly coplanar with dihedral angles D/E, D/F and E/F being 3.42 (15), 5.80 (15) and 4.00 (16)°, respectively. It is twisted with respect to the terpy group with, for example, dihedral angle A/D being 24.48 (14)°. The mean plane of the N-oxylpyrroline is almost normal to the biphenyl ring F, making a dihedral angle of 86.57 (16)°, and it is inclined to pyridine ring A by 72.61 (15)°. The intra-molecular separation between the O atom of the nitroxyl group and the N atom of the central pyridine ring of the terpyridine group is 25.044 (3) Å. In the crystal, mol-ecules are linked by pairs of C-H⋯O hydrogen bonds, forming inversion dimers. The dimers stack along the c axis forming columns. Within and between the columns, the spaces are occupied by benzene mol-ecules. The shortest oxygen-oxygen separation between nitroxyl groups is 4.004 (4) Å. The details of the title compound are compared with those of the di-chloro-methane solvate (2) and with the structure of a related mol-ecule, 4'-{4-[(2,2,5,5-tetra-methyl-N-oxyl-3-pyrrolin-3-yl)ethyn-yl]phen-yl}-2,2':6',2''-terpyridine (3), which has an

  17. Effect of 2-(4-fluorophenylamino)-5-(2,4-dihydroxyphenyl)-1,3,4-thiadiazole on the molecular organisation and structural properties of the DPPC lipid multibilayers.

    PubMed

    Kamiński, Daniel M; Matwijczuk, Arkadiusz; Pociecha, Damian; Górecka, Ewa; Niewiadomy, Andrzej; Dmowska, Mirosława; Gagoś, Mariusz

    2012-11-01

    Interactions and complex formation between lipids and biologically active compounds are crucial for better understanding of molecular mechanisms occurring in living cells. In this paper a molecular organisation and complex formation of 2-(4-fluorophenylamino)-5-(2,4-dihydroxybenzeno)-1,3,4-thiadiazole (FABT) in DPPC multibilayers are reported. The simplified pseudo binary phase diagram of this system was created based on the X-ray diffraction study and fourier transform infrared spectroscopic data. The detailed analysis of the refraction effect indicates a much higher concentration of FABT in the polar zones during phase transition. Both the lipid and the complex ripple after cooling. It was found that FABT occupied not only the hydrophilic zones of the lipid membranes but also partly occupied the central part of the non polar zone. The infrared spectroscopy study reveals that FABT strongly interact with hydrophilic (especially PO(2)(-)) and hydrophobic (especially "kink" vibrations of CH(2) group). The interactions of FABT molecules with these groups are responsible for changes of lipid multibilayers observed in X-ray diffraction study. PMID:22835906

  18. Redetermination of MgCrO4·5H2O

    PubMed Central

    Weil, Matthias

    2013-01-01

    The CCD-data based redetermination of the crystal structure of the title compound, magnesium chromate(VI) penta­hydrate, confirms in principle the previous study based on precession film data [Bertrand et al. (1971 ▶). C. R. Hebd. Seances Acad. Sci. Serie C, 272, 530–533.], but with all atoms refined with anisotropic displacement parameters and with all H atoms localized. This allowed an unambiguous assignment of the hydrogen-bonding pattern. MgCrO4·5H2O adopts the MgSO4·5H2O structure type. It contains two Mg2+ sites on special positions with site symmetry -1, one tetra­hedral CrO4 group and five water mol­ecules. Four of them coordinate to the Mg2+ cation, and one is an uncoordinating lattice water mol­ecule. The octa­hedral environment of the Mg2+ cation is completed by two axial O atoms of CrO4 tetra­hedra. This arrangement leads to the formation of chains parallel to [011]. Adjacent chains are linked through O—H⋯O hydrogen bonds (one of them bifurcated), involving both the coordi­nating and lattice water mol­ecules, into a three-dimensional network. PMID:24109254

  19. GENOTOXICITY OF 2,4,5-TRICHLOROPHENOXYACETIC ACID BIODEGRADATION PRODUCTS IN THE SALMONELLA REVERSION AND LAMBDA PROPHAGE-INDUCTION BIOASSAYS

    EPA Science Inventory

    The herbicide, 2,4,5-trichlorophenoxyacetic acid (2,4,5-T), is still an environmental hazard because of its persistent nature even though its use was outlawed in this country in the 1960's. n order to eliminate the contamination created by 2,4,5-T application, storage, and dispos...

  20. Synthesis and spectral characterization of bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane

    NASA Astrophysics Data System (ADS)

    Subashchandrabose, S.; Thanikachalam, V.; Manikandan, G.; Saleem, H.; Erdogdu, Y.

    2016-03-01

    Bis(4-amino-5-mercapto-1,2,4-triazol-3-yl)propane (BAMTP) was synthesized and characterized by FT-IR and FT-Raman spectra. Gas phase structure of BAMTP was examined under density functional theory B3LYP/6-311 ++G(d, p) level of basis set, wherein the molecule was subjected to conformational analysis. Thus the identified stable structure utilized for the calculations such as geometry optimization, vibrational behavior, hyperpolarizability analysis, natural bond orbital analysis, band gap, chemical hard/softness and stability. Geometry of BAMTP has been discussed elaborately with related crystal data. The results found from experimental and theoretical methods were reported herewith.

  1. Determination Co 2+ in vitamin B 12 based on enhancement of 2-(4-substituted-phenyl)-4,5-di(2-furyl) imidazole and H 2O 2 chemiluminescence reaction

    NASA Astrophysics Data System (ADS)

    Han, Lu; Zhang, Yumin; Kang, Jing; Tang, Jieli; Zhang, Yihua

    2011-11-01

    In this paper, three kinds of imidazole derivatives, 2-(4-methylphenyl)-4,5-di(2-furyl) imidazole (MDFI), 2-(4-nitrophenyl)-4,5-di(2-furyl) imidazole (NDFI), and 2-(4-tert-butylphenyl)-4,5-di(2-furyl) imidazole (t-BDFI) were synthesized. In an alkaline medium, the chemiluminescence (CL) reaction of imidazole derivatives with H 2O 2 has been investigated. It was also found that MDFI/H 2O 2 and t-BDFI/H 2O 2 systems gave strong CL. When Co 2+ was added into the two CL systems, the CL intensity was remarkably enhanced. In the optimum conditions, the CL intensity is linearly related to the logarithm of concentration of Co 2+. The linear ranges are 5 × 10 -9-2.5 × 10 -7 mol/L for MDFI/H 2O 2 system and 5 × 10 -9-2.5 × 10 -7 mol/L for t-BDFI/H 2O 2 system, and the corresponding detection limits are 1.2 × 10 -9 mol/L and 1.1 × 10 -9 mol/L, respectively. The method was applied to the determination of Co 2+ in vitamin B 12 injection. Furthermore, the CL mechanism was also discussed.

  2. Formation of 2,4,5-triaryl-4,5-dihydro-1 H-imidazoles, ( 1), from aryl aldehydes. Crystal structures of cis-( 1: aryl = pyridin-2-yl), { trans-[( 1: aryl = pyridin-2-yl)H] +[OAc] -·3H 2O}, { cis-[ 1: aryl = thien-2-yl]·0.5H 2O} and trans-( 1: aryl = thien-2-yl)

    NASA Astrophysics Data System (ADS)

    Fernandes, Christiane; Horn, Adolfo; Howie, R. Alan; Schripsema, Jan; Skakle, Janet M. S.; Wardell, James L.

    2007-06-01

    The preparations of cis-2,4,5-triaryl-4,5-dihydro-1 H-imidazoles, (aryl = thien-2-yl or pyridin-2-yl) from aryl aldehydes, ammonium chloride and triethylamine in methanol, and their conversions to the trans-isomers are reported. Crystal structures of cis-( 1: aryl = pyridin-2-yl), cis-[ 1: aryl = thien-2-yl·0.5H 2O], trans-( 1: aryl = thien-2-yl), and trans-{[( 1: aryl = pyridin-2-yl)H] +[OAc] -·3H 2O}, have been determined and compared with related structures.

  3. A Nearly Ideal One-Dimensional S = 5/2 Antiferromagnet FeF3(4,4'-bpy) (4,4'-bpy =4,4'-bipyridyl) with Strong Intrachain Interactions.

    PubMed

    Lu, Hongcheng; Yamamoto, Takafumi; Yoshimune, Wataru; Hayashi, Naoaki; Kobayashi, Yoji; Ajiro, Yoshitami; Kageyama, Hiroshi

    2015-08-12

    An ideal one-dimensional (1D) magnet is expected to show exotic quantum phenomena. For compounds with larger S (S = 3/2, 2, 5/2, ...), however, a small interchain interaction J' tends to drive a conventional long-range ordered (LRO) state. Here, a new layered structure of FeF3(4,4'-bpy) (4,4'-bpy = 4,4'-bipyridyl) with novel S = 5/2 (Fe(3+)) chains has been hydrothermally synthesized by using 4,4'-bpy to separate chains. The temperature-dependent susceptibility exhibits a broad maximum at high as 164 K, suggesting a fairly strong Fe-F-Fe intrachain interaction J. However, no anomaly associated with a LRO is seen in both magnetic susceptibility and specific heat even down to 2 K. This indicates an extremely small J' with J'/J < 3.2 × 10(-5), making this new material a nearly ideal 1D antiferromagnet. Mössbauer spectroscopy at 2.7 K reveals a critical slowing down of the 1D fluctuations toward a possible LRO at lower temperatures. PMID:26200135

  4. Phosphatidylinositol 4,5-bisphosphate (PIP2) controls magnesium gatekeeper TRPM6 activity

    PubMed Central

    Xie, Jia; Sun, Baonan; Du, Jianyang; Yang, Wenzhong; Chen, Hsiang-Chin; Overton, Jeffrey D.; Runnels, Loren W.; Yue, Lixia

    2011-01-01

    TRPM6 is crucial for human Mg2+ homeostasis as patients carrying TRPM6 mutations develop hypomagnesemia and secondary hypocalcemia (HSH). However, the activation mechanism of TRPM6 has remained unknown. Here we demonstrate that phosphatidylinositol-4,5-bisphophate (PIP2) controls TRPM6 activation and Mg2+ influx. Stimulation of PLC-coupled M1-receptors to deplete PIP2 potently inactivates TRPM6. Translocation of over-expressed 5-phosphatase to cell membrane to specifically hydrolyze PIP2 also completely inhibits TRPM6. Moreover, depolarization-induced-activation of the voltage-sensitive-phosphatase (Ci-VSP) simultaneously depletes PIP2 and inhibits TRPM6. PLC-activation induced PIP2-depletion not only inhibits TRPM6, but also abolishes TRPM6-mediated Mg2+ influx. Furthermore, neutralization of basic residues in the TRP domain leads to nonfunctional or dysfunctional mutants with reduced activity by PIP2, suggesting that they are likely to participate in interactions with PIP2. Our data indicate that PIP2 is required for TRPM6 channel function; hydrolysis of PIP2 by PLC-coupled hormones/agonists may constitute an important pathway for TRPM6 gating, and perhaps Mg2+ homeostasis. PMID:22180838

  5. Cdc42 and PI(4,5)P2-induced actin assembly in Xenopus egg extracts.

    PubMed

    Lebensohn, Andres M; Ma, Le; Ho, Hsin-Yi Henry; Kirschner, Marc W

    2006-01-01

    Xenopus egg cytoplasmic extracts have been used to study a variety of complex cellular processes. Given their amenability to biochemical manipulation and physiological balance of regulatory proteins, these extracts are an ideal system to dissect signal transduction pathways leading to actin assembly. We have developed methods to study Cdc42 and PI(4,5)P2-induced actin assembly in Xenopus egg extracts. In this chapter, we describe detailed procedures to prepare Xenopus egg extracts, Cdc42, and PI(4,5)P2 for use in actin assembly experiments. We also describe a fluorometric pyrene actin assay for quantitative kinetic analysis of actin polymerization and a microscopic rhodamine actin assay for quick measurement of actin rearrangements in extracts. Finally we provide a protocol for immunodepletion of proteins and discuss the use of immunodepletion and rescue experiments for functional analysis of components in the extracts. PMID:16472657

  6. Thermodynamic and electrical transport properties of single-crystalline U2Cu4As5

    NASA Astrophysics Data System (ADS)

    Gnida, D.; Pikul, A. P.; Kaczorowski, D.

    2015-06-01

    High-quality single crystals of U2Cu4As5 were investigated by means of magnetic susceptibility, magnetization, specific heat, electrical resistivity, magnetoresistivity and Hall effect measurements, performed in wide ranges of temperature and magnetic field. The results revealed an antiferromagnetic ordering below TN = 190 K and very strong magnetocrystalline anisotropy. In the paramagnetic state, the charge transport is driven by Kondo spin-flip scattering. In the ordered region, it is governed by electron-magnon and electron-electron scattering processes with the latter ones being dominant at the lowest temperatures. The uniaxial character of the magnetic structure of U2Cu4As5 manifests itself in the temperature variations of the magnetic susceptibility and the electrical resistivity as well as in the characteristic response to the applied magnetic field.

  7. Development of human neutralizing antibody to ADAMTS4 (aggrecanase-1) and ADAMTS5 (aggrecanase-2).

    PubMed

    Shiraishi, Aya; Mochizuki, Satsuki; Miyakoshi, Akira; Kojoh, Kanehisa; Okada, Yasunori

    2016-01-01

    ADAMTS4 (aggrecanase-1) and ADAMTS5 (aggrecanase-2), members of the ADAMTS (a disintegrin and metalloproteinase with thrombospondin motifs) gene family, are considered to play a key role in aggrecan degradation of articular cartilage in human osteoarthritis. Here, we developed a neutralizing antibody to these aggrecanases by screening human combinatorial antibody library. Among the five candidate antibodies, one antibody was immunoreactive with both ADAMTS4 and ADAMTS5, showing no or negligible cross-reactivity with 10 different related metalloproteinases of the ADAMTS, ADAM (a disintegrin and metalloproteinase) and MMP (matrix metalloproteinase) gene families. This antibody almost completely and partially inhibited aggrecanase activity of ADAMTS4 and ADAMTS5, respectively. It also suppressed the aggrecanase activity derived from interleukin-1-stimulated osteoarthritic chondrocytes. These data demonstrate that the antibody is specific to ADAMTS4 and ADAMTS5 and inhibits their aggrecanase activity at molecular and cellular levels, and suggest that this antibody may be useful for treatment of pathological conditions such as osteoarthritis. PMID:26612259

  8. Development of new 5-(chromene-3-yl)methylene-2,4-thiazolidinediones as antimicrobial agents

    PubMed Central

    NASTASĂ, CRISTINA MARIANA; DUMA, MIHAELA; PÎRNĂU, ADRIAN; VLASE, LAURIAN; TIPERCIUC, BRÎNDUŞA; ONIGA, OVIDIU

    2016-01-01

    Background and aims In the context of the increasing phenomenon of microbial resistance to usual drugs, the development of new treatment strategies and new therapeutic protocols is a constant need. Thiazolidinedione and chromone represent two important scaffolds in medicinal chemistry due to their large pharmacological applicability. Methods We synthesized a new 5-(chromene-3-yl)methylene-2,4-thiazolidinedione starting from 6,8-dichloro-4-oxo-4H-chromene-3-carbaldehyde. Then, by treating with different α-bromoalkylarylketones, we obtained N-substituted derivatives. All new compounds were investigated for their antimicrobial potential, using the diffusion method, against Listeria monocytogenes ATCC 13932, Staphylococcus aureus ATCC 49444, Escherichia coli ATCC 25922, Salmonella typhimurium ATCC 14028 and Candida albicans ATCC 10231. Three concentrations, 10 mg/ml, 5 mg/ml and 1 mg/ml of compounds were used. The results were evaluated by the measurement of the inhibition zone diameters and compared to those of gentamicin and fluconazole respectively, as reference drugs. Results All new synthesized compounds were characterized using physico-chemical and spectrometric methods. They displayed modest to good antimicrobial activity. New molecules 8, 9 and 10 may represent promising candidates, showing zone inhibition diameters superior to those of reference drugs. Conclusions This work presents chemical synthesis, characterization and investigation of the antibacterial and antifungal potential of 5-(chromene-3-yl)methylene-2,4-thiazolidinedione derivatives, which may be worthy of future research for designing new chemical entities. PMID:27004035

  9. 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.

  10. 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.

  11. Extended analysis of the 5g. -->. 4f emissions in H/sub 2/

    SciTech Connect

    Chang, E.S.; Pulchtopek, S.; Eyler, E.E.

    1984-01-15

    An analysis starting from Hund's case d has been used to extend the work of Herzberg and Jungen on the 5g..-->..4f emissions in H/sub 2/. A simple analytical expression for the line intensities is presented that agrees with their calculations is about 1%. All of the experimentally observed lines have been accounted for by including higher vibrational levels in our calculations.

  12. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  13. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  14. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... (hydrophilic) contact lenses. (b) Uses and restrictions. The color additive 2- phenyl]azo]-1,3,5-benzenetriol may be safely used to mark soft (hydrophilic) contact lenses with the letter R or the letter L for... exceed 1.1×10−7 grams in a soft (hydrophilic) contact lens. (2) When used as specified in the...

  15. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 21 Food and Drugs 1 2012-04-01 2012-04-01 false 2- phenyl]azo]-1,3,5-benzenetriol. 73.3115 Section 73.3115 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3115 2-...

  16. 21 CFR 73.3115 - 2-[[2,5-Diethoxy-4-[(4-methylphenyl)thiol]phenyl]azo]-1,3,5-benzenetriol.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 21 Food and Drugs 1 2013-04-01 2013-04-01 false 2- phenyl]azo]-1,3,5-benzenetriol. 73.3115 Section 73.3115 Food and Drugs FOOD AND DRUG ADMINISTRATION, DEPARTMENT OF HEALTH AND HUMAN SERVICES GENERAL LISTING OF COLOR ADDITIVES EXEMPT FROM CERTIFICATION Medical Devices § 73.3115 2-...

  17. Design, Synthesis and Biological Evaluation of 5-Oxo-1,4,5,6,7,8 Hexahydroquinoline Derivatives as Selective Cyclooxygenase-2 Inhibitors

    PubMed Central

    Zarghi, Afshin; Sabakhi, Iman; Topuzyan, Vigen; Hajimahdi, Zahra; Daraie, Bahram

    2014-01-01

    A group of regioisomeric 5-oxo-1,4,5,6,7,8 hexahydroquinoline derivatives possessing a COX-2 SO2Me pharmacophore at the para position of the C-2 or C-4 phenyl ring, in conjunction with a C-4 or C-2 phenyl (4-H) or substituted-phenyl ring (4-F,4-Cl,4-Br,4-OMe,4-Me, 4-NO2), were designed for evaluation as selective cyclooxygenase-2 (COX-2) inhibitors. These target 5-oxo-1,4,5,6,7,8 hexahydroquinolines were synthesized via a Hansch condensation reaction. In vitro COX-1/COX-2 isozyme inhibition structure-activity studies identified 7,8-dihydro- 7,7-dimethyl-2-(4-methoxyphenyl)-4-(4-(methylsulfonyl)phenyl)quinolin-5(1H,4H,6H)- one (9c) as a potent COX-2 inhibitor (IC50 = 0.17 M) with a high COX-2 selectivity index (S.I. = 97.6) comparable to the reference drug celecoxib (COX-2 IC50 = 0.05 mM; COX-2 S.I= 405). A molecular modeling study where 9c was docked in active site of COX-2 showed that the p-SO2Me substituent on the C-2 phenyl ring is inserted into the secondary COX-2 binding site. The structure activity data acquired indicate that the position of the COX-2 SO2Me pharmacophore and type of substituent are important for COX-2 inhibitory activity. PMID:24711830

  18. Metabotropic glutamate receptor 5 negative allosteric modulators: discovery of 2-chloro-4-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-ylethynyl]pyridine (basimglurant, RO4917523), a promising novel medicine for psychiatric diseases.

    PubMed

    Jaeschke, Georg; Kolczewski, Sabine; Spooren, Will; Vieira, Eric; Bitter-Stoll, Nadia; Boissin, Patrick; Borroni, Edilio; Büttelmann, Bernd; Ceccarelli, Simona; Clemann, Nicole; David, Beatrice; Funk, Christoph; Guba, Wolfgang; Harrison, Anthony; Hartung, Thomas; Honer, Michael; Huwyler, Jörg; Kuratli, Martin; Niederhauser, Urs; Pähler, Axel; Peters, Jens-Uwe; Petersen, Ann; Prinssen, Eric; Ricci, Antonio; Rueher, Daniel; Rueher, Marianne; Schneider, Manfred; Spurr, Paul; Stoll, Theodor; Tännler, Daniel; Wichmann, Jürgen; Porter, Richard H; Wettstein, Joseph G; Lindemann, Lothar

    2015-02-12

    Negative allosteric modulators (NAMs) of metabotropic glutamate receptor 5 (mGlu5) have potential for the treatment of psychiatric diseases including depression, fragile X syndrome (FXS), anxiety, obsessive-compulsive disorders, and levodopa induced dyskinesia in Parkinson's disease. Herein we report the optimization of a weakly active screening hit 1 to the potent and selective compounds chloro-4-[1-(4-fluorophenyl)-2,5-dimethyl-1H-imidazol-4-ylethynyl]pyridine (basimglurant, 2) and 2-chloro-4-((2,5-dimethyl-1-(4-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)ethynyl)pyridine (CTEP, 3). Compound 2 is active in a broad range of anxiety tests reaching the same efficacy but at a 10- to 100-fold lower dose compared to diazepam and is characterized by favorable DMPK properties in rat and monkey as well as an excellent preclinical safety profile and is currently in phase II clinical studies for the treatment of depression and fragile X syndrome. Analogue 3 is the first reported mGlu5 NAM with a long half-life in rodents and is therefore an ideal tool compound for chronic studies in mice and rats. PMID:25565255

  19. Ultrasound irradiation promotes the synthesis of new 1,2,4-triazolo[1,5-a]pyrimidine.

    PubMed

    Frizzo, Clarissa P; Scapin, Elisandra; Marzari, Mara R B; München, Taiana S; Zanatta, Nilo; Bonacorso, Helio G; Buriol, Lilian; Martins, Marcos A P

    2014-05-01

    Ultrasonic irradiation was used in the synthesis of a series of novel 1,2,4-triazolo[1,5-a]pyrimidines. The products were synthetized from the cyclocondensation reaction of 1,1,1-trifluoro-4-metoxy-3-alken-2-one [CF3C(O)CHC(R)OMe, where R=Ph, 4-F-C6H4, 4-Br-C6H4, 4-I-C6H4, 4-CH3-C6H4, 4-CH3O-C6H4, Thien-2-yl, Biphen-4-yl] or β-enaminones [RC(O)CHCHNMe2, where R=Ph, 4-F-C6H4, 4-Br-C6H4, 4-I-C6H4, 4-CH3-C6H4, 4-CH3O-C6H4, 4-NO2-C6H4, Thien-2-yl, Biphen-4-yl, Naphth-2-yl, Pyrrol-2-yl, CCl3] with 5-amino-1,2,4-triazole in acetic acid at 99°C with 5-17 min of ultrasound irradiation. This methodology has shown several advantages, such as shorter reaction times, mild conditions, high regioselectivity, and excellent yields, when compared with conventional thermal heating (oil bath). PMID:24394386

  20. Kobyashevite, Cu5(SO4)2(OH)6·4H2O, a new devilline-group mineral from the Vishnevye Mountains, South Urals, Russia

    NASA Astrophysics Data System (ADS)

    Pekov, Igor V.; Zubkova, Natalia V.; Yapaskurt, Vasiliy O.; Belakovskiy, Dmitriy I.; Chukanov, Nikita V.; Kasatkin, Anatoly V.; Kuznetsov, Aleksey M.; Pushcharovsky, Dmitry Y.

    2013-04-01

    A new mineral kobyashevite, Cu5(SO4)2(OH)6·4H2O (IMA 2011-066), was found at the Kapital'naya mine, Vishnevye Mountains, South Urals, Russia. It is a supergene mineral that occurs in cavities of a calcite-quartz vein with pyrite and chalcopyrite. Kobyashevite forms elongated crystals up to 0.2 mm typically curved or split and combined into thin crusts up to 1 × 2 mm. Kobyashevite is bluish-green to turquoise-coloured. Lustre is vitreous. Mohs hardness is 2½. Cleavage is {010} distinct. D(calc.) is 3.16 g/cm3. Kobyashevite is optically biaxial (-), α 1.602(4), β 1.666(5), γ 1.679(5), 2 V(meas.) 50(10)°. The chemical composition (wt%, electron-microprobe data) is: CuO 57.72, ZnO 0.09, FeO 0.28, SO3 23.52, H2O(calc.) 18.39, total 100.00. The empirical formula, calculated based on 18 O, is: Cu4.96Fe0.03Zn0.01S2.01O8.04(OH)5.96·4H2O. Kobyashevite is triclinic, Poverline{ 1 } , a 6.0731(6), b 11.0597(13), c 5.5094(6) Å, α 102.883(9)°, β 92.348(8)°, γ 92.597(9)°, V 359.87(7) Å3, Z = 1. Strong reflections of the X-ray powder pattern [ d,Å- I( hkl)] are: 10.84-100(010); 5.399-40(020); 5.178-12(110); 3.590-16(030); 2.691-16(20-1, 040, 002), 2.653-12(04-1, 02-2), 2.583-12(2-11, 201, 2-1-1), 2.425-12(03-2, 211, 131). The crystal structure (single-crystal X-ray data, R = 0.0399) contains [Cu4(SO4)2(OH)6] corrugated layers linked via isolated [CuO2(H2O)4] octahedra; the structural formula is CuCu4(SO4)2(OH)6·4H2O. Kobyashevite is a devilline-group member. It is named in memory of the Russian mineralogist Yuriy Stepanovich Kobyashev (1935-2009), a specialist on mineralogy of the Urals.

  1. Biodegradation of the Hexahydro-1,3,5-Trinitro-1,3,5-Triazine Ring Cleavage Product 4-Nitro-2,4-Diazabutanal by Phanerochaete chrysosporium

    PubMed Central

    Fournier, Diane; Halasz, Annamaria; Spain, Jim; Spanggord, Ronald J.; Bottaro, Jeffrey C.; Hawari, Jalal

    2004-01-01

    Initial denitration of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by Rhodococcus sp. strain DN22 produces CO2 and the dead-end product 4-nitro-2,4-diazabutanal (NDAB), OHCNHCH2NHNO2, in high yield. Here we describe experiments to determine the biodegradability of NDAB in liquid culture and soils containing Phanerochaete chrysosporium. A soil sample taken from an ammunition plant contained RDX (342 μmol kg−1), HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine; 3,057 μmol kg−1), MNX (hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine; 155 μmol kg−1), and traces of NDAB (3.8 μmol kg−1). The detection of the last in real soil provided the first experimental evidence for the occurrence of natural attenuation that involved ring cleavage of RDX. When we incubated the soil with strain DN22, both RDX and MNX (but not HMX) degraded and produced NDAB (388 ± 22 μmol kg−1) in 5 days. Subsequent incubation of the soil with the fungus led to the removal of NDAB, with the liberation of nitrous oxide (N2O). In cultures with the fungus alone NDAB degraded to give a stoichiometric amount of N2O. To determine C stoichiometry, we first generated [14C]NDAB in situ by incubating [14C]RDX with strain DN22, followed by incubation with the fungus. The production of 14CO2 increased from 30 (DN22 only) to 76% (fungus). Experiments with pure enzymes revealed that manganese-dependent peroxidase rather than lignin peroxidase was responsible for NDAB degradation. The detection of NDAB in contaminated soil and its effective mineralization by the fungus P. chrysosporium may constitute the basis for the development of bioremediation technologies. PMID:14766596

  2. Biodegradation of the hexahydro-1,3,5-trinitro-1,3,5-triazine ring cleavage product 4-nitro-2,4-diazabutanal by Phanerochaete chrysosporium.

    PubMed

    Fournier, Diane; Halasz, Annamaria; Spain, Jim; Spanggord, Ronald J; Bottaro, Jeffrey C; Hawari, Jalal

    2004-02-01

    Initial denitration of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) by Rhodococcus sp. strain DN22 produces CO2 and the dead-end product 4-nitro-2,4-diazabutanal (NDAB), OHCNHCH2NHNO2, in high yield. Here we describe experiments to determine the biodegradability of NDAB in liquid culture and soils containing Phanerochaete chrysosporium. A soil sample taken from an ammunition plant contained RDX (342 micromol kg(-1)), HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine; 3,057 micromol kg(-1)), MNX (hexahydro-1-nitroso-3,5-dinitro-1,3,5-triazine; 155 micromol kg(-1)), and traces of NDAB (3.8 micromol kg(-1)). The detection of the last in real soil provided the first experimental evidence for the occurrence of natural attenuation that involved ring cleavage of RDX. When we incubated the soil with strain DN22, both RDX and MNX (but not HMX) degraded and produced NDAB (388 +/- 22 micromol kg(-1)) in 5 days. Subsequent incubation of the soil with the fungus led to the removal of NDAB, with the liberation of nitrous oxide (N2O). In cultures with the fungus alone NDAB degraded to give a stoichiometric amount of N2O. To determine C stoichiometry, we first generated [14C]NDAB in situ by incubating [14C]RDX with strain DN22, followed by incubation with the fungus. The production of 14CO2 increased from 30 (DN22 only) to 76% (fungus). Experiments with pure enzymes revealed that manganese-dependent peroxidase rather than lignin peroxidase was responsible for NDAB degradation. The detection of NDAB in contaminated soil and its effective mineralization by the fungus P. chrysosporium may constitute the basis for the development of bioremediation technologies. PMID:14766596

  3. Improved magnetic properties of microwave processed Mn0.5Zn0.5Fe2O4 particles

    NASA Astrophysics Data System (ADS)

    Suneetha, T.; Kashyap, Subhash C.; Gupta, Hem C.

    2013-02-01

    Mn0.5Zn0.5Fe2O4 nanoparticles, first prepared by citrate precursor route, have been processed by two different methods to obtain polycrystalline samples. In one case the pressed pellets are processed in microwave H-field at 500 °C for different duration: 1, 3 and 5 min, and in another case the pellets are conventionally sintered at 500 °C for 180 min. The powder x-ray diffraction patterns confirmed the single cubic phase in the all samples. The scanning electron micrographs revealed the grain growth during microwave processing, with the particle size increasing to 1μm for the sample heated at 500 °C for 5 min, whereas the sintered samples had a particle size of ˜20 nm. A maximum saturation magnetization of 56 emu/g at room temperature was estimated by vibration sample magnetometer for this sample; where as conventional sintered sample has 24 emu/g. With microwave processing we can obtain microcrystalline samples with improved magnetization in a short span of 5 min.

  4. The discovery and preclinical characterization of 6-chloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)quinoline-5-carboxamide based P2X7 antagonists.

    PubMed

    Rech, Jason C; Bhattacharya, Anindya; Branstetter, Bryan J; Love, Christopher J; Leenaerts, Joseph E; Cooymans, Ludwig P; Eckert, William A; Ao, Hong; Wang, Qi; Chaplan, Sandra R; Wickenden, Alan D; Lebsack, Alec D; Breitenbucher, J Guy

    2016-10-01

    The synthesis, SAR and preclinical characterization of a series of 6-chloro-N-(2-(4,4-difluoropiperidin-1-yl)-2-(2-(trifluoromethyl)pyrimidin-5-yl)ethyl)quinoline-5-carboxamide based P2X7 antagonists is described herein. The lead compounds are potent inhibitors in Ca(2+) flux and whole blood IL-1β P2X7 release assays at both human and mouse isoforms. Compound 1e showed a robust reduction of IL-1β release in a mouse ex vivo model with a 50mg/kg oral dose. Evaluation of compound 1e in the mouse SNI tactile allodynia, carrageenan-induced paw edema or CIA models resulted in no analgesic or anti-inflammatory effects. PMID:27595421

  5. Effects of prenatal exposure to 2,4-D/2,4,5-T mixture on postnatal changes in rat brain glutamate, GABA protein, and nucleic acid levels

    SciTech Connect

    Mohammad, F.K.; Omer, V.E.V.

    1988-02-01

    The opportunity of maternal exposure to various chemicals in the work place and the general environments have increased, and the fetus and neonate may be at greater risk than the adult. However, the embryotoxic and teratogenic effects of the chlorinated phenoxy herbicides 2,4-dichlorophenoxyacetic acid (2,4-D) and 2,4,5-trichlorophenoxyacetic acid (2,4,5-T), the main chemicals in Agent Orange, are well documented only in laboratory animals. The brain of the developing fetus is vulnerable to the toxic effects of the phenoxy herbicides which readily cross the placental barrier and distribute into fetal tissues, including brain. Although the neurochemical basis for the behavioral teratogenicity of the phenoxy herbicides is not know, it was recently reported that non-teratogenic doses of a 1:1 mixture of 2,4-D and 2,4,5-T delayed the ontogeny of dopamine and serotonin in the brain of the developing rate. This communication provides further descriptive information about the ontogeny of rat brain nucleic acid, protein, glutamate and ..gamma..-aminobutyrate (GABA) following in utero exposure to non-teratogenic levels of a 1:1 mixture of 2,4-D/2,4,5-T.

  6. Selective Access to 4-Substituted 2-Aminothiazoles and 4-Substituted 5-Thiocyano-2-aminothiazoles from Vinyl Azides and Potassium Thiocyanate Switched by Palladium and Iron Catalysts.

    PubMed

    Chen, Binhui; Guo, Shanshan; Guo, Xiao; Zhang, Guolin; Yu, Yongping

    2015-10-01

    A highly selective construction of 4-substituted 2-aminothiazoles and 4-substituted 5-thiocyano-2-aminothiazoles, respectively, catalyzed by palladium(II) acetate and promoted by iron(III) bromide from vinyl azides and potassium thiocyanate has been developed. Use of readily available starting materials, high selectivity, as well as mild reaction conditions make this practical method particularly attractive. PMID:26372853

  7. Synthesis of methylamino-2-phenyl-2-butyl-3,4,5-trimethoxybenzoate, the main bioactive metabolite of trimebutine maleate.

    PubMed

    Martin, A; Figadère, B; Saivin, S; Houin, G; Chomard, J M; Cahiez, G

    2000-06-01

    The first synthesis of the methylamino-2-phenyl-2-butyl-3,4,5-trimethoxybenzoate (desmethyltrimebutine) I is described. This compound is the main bioactive metabolite of trimebutine II (Debridat, CAS 39133-31-8), an antispasmodic widely used for intestinal diseases since 1969. It was used for pharmacokinetic and bioequivalence studies. PMID:10918948

  8. 40 CFR 721.8965 - 1H-Pyrole-2, 5-dione, 1-(2,4,6-tribromophenyl)-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.8965 1H-Pyrole-2, 5-dione, 1-(2,4,6-tribromophenyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as...

  9. Effects of Solution Heat Treatment on Microstructure and Mechanical Properties of the Mg-4.5Zn-4.5Sn-2Al-0.6Sr Alloy

    NASA Astrophysics Data System (ADS)

    Zhang, Guanghao; Chen, Jihua; Yan, Hongge; Su, Bin

    2014-11-01

    Microstructure and mechanical properties of the Mg-4.5Zn-4.5Sn-2Al-0.6Sr alloy are investigated both in the as-cast condition and after the different three-step solution heat treatments (a solution heat treatment of 310 °C × 4 h + 340 °C × 28 h followed by a high-temperature solution treatment) to explore the optimal solution treatment cycle. The as-cast alloy contains a microstructure consisting of the α-Mg matrix, Mg2Sn, Mg51Zn20, Mg32(Al, Zn)49, and MgSnSr phases. After the solution heat treatment, all the Mg51Zn20, the Mg32(Al, Zn)49 phases, and most of the Mg2Sn phase are dissolved into the matrix, only the MgSnSr phase and a minority of the Mg2Sn phase are remained in the granular form or the fine dot-like. The volume fraction of the residual second phases decreases from 5.61 to 1.84% with the increasing solution time from 0 to 4 h at 420 °C and it decreases from 2.9 to 0.4% with the increasing solution temperature from 420 to 480 °C for 2 h. The alloy that experiences the solution treatment of 310 °C × 4 h + 340 °C × 28 h + 460 °C × 2 h exhibits the highest strength and the best plasticity among all the solution-treated alloys. Therefore, the optimal solution treatment is 310 °C × 4 h + 340 °C × 28 h + 460 °C × 2 h. The residual second phases in the alloy that experiences the optimal solution treatment are confirmed to be the Mg2Sn phase and the MgSnSr phase which are related to their relatively high thermal stability. The ultimate tensile strength and the elongation to rupture of the as-solutionized alloy are 238 MPa and 12%, respectively, about 25 MPa and 2.4% higher than the counterparts of the as-cast alloy.

  10. Synthesis and biological screening of 2'-aryl/benzyl-2-aryl-4-methyl-4',5-bithiazolyls as possible anti-tubercular and antimicrobial agents.

    PubMed

    Abhale, Yogita K; Sasane, Amit V; Chavan, Abhijit P; Deshmukh, Keshav K; Kotapalli, Sudha Sravanti; Ummanni, Ramesh; Sayyad, Sadikali F; Mhaske, Pravin C

    2015-04-13

    A series of 2'-aryl/benzyl-2-aryl-4-methyl-4',5-bithiazolyl derivatives, 25-64 were synthesized and evaluated for inhibitory activity against Mycobacterium smegmatis MC(2) 155 strain and antimicrobial activities against four pathogenic bacteria Bacillus subtilis, Staphylococcus aureus, Escherichia coli and Proteus vulgaris. Among them, compounds 40, 49, 50, and 54 exhibited moderate to good inhibition on the growth of the bacteria Mycobacterium smegmatis at the concentration of 30 μM. Compounds 26, 40, 44, 54 and 56 exhibited moderate to good antibacterial activity. Compound 5-(2'-(4-fluorobenzyl)thiazol-4'-yl)-2-(4-fluorophenyl)-4-methyl-thiazole (54) exhibited both antitubercular as well as antimicrobial activity against all tested strains. PMID:25778990

  11. Ternary monodispersed Mn0.5Zn0.5Fe2O4 ferrite nanoparticles: preparation and magnetic characterization

    NASA Astrophysics Data System (ADS)

    Parekh, Kinnari; Upadhyay, Ramesh V.; Belova, Lyubov; Rao, K. V.

    2006-12-01

    A ternary system of Mn0.5Zn0.5Fe2O4 has been synthesized for the first time using thermal decomposition of metal acetylacetonate in the presence of a high temperature boiling point solvent and fatty acids. Unlike the results of synthesis of this material by other techniques, we obtain nearly monodispersed nanoparticles, rendering them ideal for applications like in hyperthermia. The crystal structure and morphology of the particles obtained using x-ray diffraction (XRD) and transmission electron microscopy (TEM) are those of a single phase spinel structure with no other impurity phases. The particles are of 7 nm average diameter, with a very narrow (<10%) size distribution. The oleic acid surfactant on the particles shows a 28% weight loss in thermo-gravimetric analyses (TGAs), which corresponds to a monolayer thickness of the coating. Magnetic measurements show the particles to be superparamagnetic with a characteristic blocking temperature of around 50 K.

  12. Phosphatidylinositol-4,5-biphosphate (PIP2) differentially regulates the interaction of human erythrocyte protein 4.1 (4.1R) with membrane proteins.

    PubMed

    An, Xiuli; Zhang, Xihui; Debnath, Gargi; Baines, Anthony J; Mohandas, Narla

    2006-05-01

    Human erythrocyte protein 4.1 (4.1R) participates in organizing the plasma membrane by linking several surface-exposed transmembrane proteins to the internal cytoskeleton. In the present study, we characterized the interaction of 4.1R with phosphatidylinositol-4,5-bisphosphate (PIP2) and assessed the effect of PIP2 on the interaction of 4.1R with membrane proteins. We found that 4.1R bound to PIP2-containing liposomes through its N-terminal 30 kDa membrane-binding domain and PIP2 binding induced a conformational change in this domain. Phosphatidylinositol-4-phosphate (PIP) was a less effective inducer of this conformational change, and phosphatidylinositol (PI) and inositol-1,4,5-phosphate (IP3) induced no change. Replacement of amino acids K63,64 and K265,266 by alanine abolished the interaction of the membrane-binding domain with PIP2. Importantly, binding of PIP2 to 4.1R selectively modulated the ability of 4.1R to interact with its different binding partners. While PIP2 significantly enhanced the binding of 4.1R to glycophorin C (GPC), it inhibited the binding of 4.1R to band 3 in vitro. PIP2 had no effect on 4.1R binding to p55. Furthermore, GPC was more readily extracted by Triton X-100 from adenosine triphosphate (ATP)-depleted erythrocytes, implying that the GPC-4.1R interaction may be regulated by PIP2 in situ. These findings define an important role for PIP2 in regulating the function of 4.1R. Because 4.1R and its family members (4.1R, 4.1B, 4.1G, and 4.1N) are widely expressed and the PIP2-binding motifs are highly conserved, it is likely that the functions of other 4.1 proteins are similarly regulated by PIP2 in many different cell types. PMID:16669616

  13. The molecular structure of the phosphate mineral beraunite Fe2+Fe53+(PO4)4(OH)54H2O - A vibrational spectroscopic study

    NASA Astrophysics Data System (ADS)

    Frost, Ray L.; López, Andrés; Scholz, Ricardo; Xi, Yunfei; Lana, Cristiano

    2014-07-01

    The mineral beraunite from Boca Rica pegmatite in Minas Gerais with theoretical formula Fe2+Fe53+(PO4)4(OH)54H2O has been studied using a combination of electron microscopy with EDX and vibrational spectroscopic techniques. Raman spectroscopy identifies an intense band at 990 cm-1 and 1011 cm-1. These bands are attributed to the PO43- ν1 symmetric stretching mode. The ν3 antisymmetric stretching modes are observed by a large number of Raman bands. The Raman bands at 1034, 1051, 1058, 1069 and 1084 together with the Raman bands at 1098, 1116, 1133, 1155 and 1174 cm-1 are assigned to the ν3 antisymmetric stretching vibrations of PO43- and the HOPO32- units. The observation of these multiple Raman bands in the symmetric and antisymmetric stretching region gives credence to the concept that both phosphate and hydrogen phosphate units exist in the structure of beraunite. The series of Raman bands at 567, 582, 601, 644, 661, 673, and 687 cm-1 are assigned to the PO43- ν2 bending modes. The series of Raman bands at 437, 468, 478, 491, 503 cm-1 are attributed to the PO43- and HOPO32- ν4 bending modes. No Raman bands of beraunite which could be attributed to the hydroxyl stretching unit were observed. Infrared bands at 3511 and 3359 cm-1 are ascribed to the OH stretching vibration of the OH units. Very broad bands at 3022 and 3299 cm-1 are attributed to the OH stretching vibrations of water. Vibrational spectroscopy offers insights into the molecular structure of the phosphate mineral beraunite.

  14. Rotational Spectrum and Large Amplitude Motions of 3,4-, 2,5- and 3,5-DIMETHYL-BENZALDEHYDE

    NASA Astrophysics Data System (ADS)

    Kleiner, I.; Tudorie, M.; Jahn, M.; Grabow, J.-U.; Goubet, M.

    2012-06-01

    The microwave spectra of the 3,4-, 2,5- and 3,5-Dimethyl-Benzaldehyde (DMBA) molecules have been recorded for the first time in the 2-26.5 GHz frequency range, using the COBRA-FTMW spectrometer in Hannover, with an instrumental uncertainty of 0.5 kHz for unblended lines. The experimental assignments and fits are supplemented by ab initio quantum chemical calculations,conformational energy landscape, and dipole moment components. The analysis of the spectra for the three isomers are in progress. The latest results, including spectroscopic constants and large amplitude motion parameters, will be presented. This investigation follows the study of the spectra of the 4-Methyl-Benzaldehyde molecule. The DMBA isomers belong to a similar series of molecules formally obtained by adding a second methyl group at the aromatic ring. These molecules serve as prototype systems for the development of the theoretical model of asymmetric top molecules having Cs symmetry while containing two inequivalent methyl tops (C3v), exhibiting different barrier heights and coupling terms to methyl internal rotation. Thus, the DMBA isomers represent benchmark species for testing the two-top internal rotors BELGI program written recently. Supported by the ANR-08-BLAN-0054 contract (France), the Deutsche Forschungsgemeinschaft, and the Land Niedersachsen (Germany). H. Saal, W. Caminati, I. Kleiner, A. R. Hight-Walker, J. T. Hougen, J.-U. Grabow, to be published. M. Tudorie, I. Kleiner, J. T. Hougen, S. Melandri, L. W. Sutikdja, W. Stahl, J. Mol. Spectrosc., 269 (2011), 211-225

  15. Two lead(II) 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate complexes exhibiting different topologies and fluorescent properties

    SciTech Connect

    Chen Zilu; Yan Jiehua; Xing Huihui; Zhang Zhong; Liang Fupei

    2011-05-15

    The reactions of PbCl{sub 2} with 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (H{sub 3}iso) gave two complexes [Pb(H{sub 2}iso){sub 2}(H{sub 2}O)]{sub n} (1) and [Pb(Hiso)(H{sub 2}O)]{sub n} (2), which were characterized by IR spectroscopy, elemental analysis, thermogravimetric analysis, powder X-ray diffraction and single crystal X-ray diffraction analysis. The two complexes display different topologies. 1 shows a three-dimensional framework with the Schlaefli symbol (4.8{sup 5})(4.8{sup 2}) no matter if the weak Pb-O bonds are included or not. However, 2 presents a 3,3-connected two-dimensional sheet with the Schlaefli symbol (4.8{sup 2})(4.8{sup 2}) based on the calculation of only the normal Pb-O bonds and a 5,5-connected 3D network with the Schlaefli symbol (4{sup 15}.6{sup 4})(4{sup 4}.6{sup 8}.8{sup 2}) when the weak Pb-O bonds are also included. The fluorescent studies reveal an emission attributed to intraligand emission for 1 and an emission assigned to LMCT for 2. -- Graphical abstract: The reactions of PbCl{sub 2} with 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid (H{sub 3}iso) gave two complexes [Pb(H{sub 2}iso){sub 2}(H{sub 2}O)]{sub n} (1) and [Pb(Hiso)(H{sub 2}O)]{sub n} (2), which display different topologies and fluorescent properties. Display Omitted Highlights: {yields} Two Pb(II) complexes were prepared from the reactions of PbCl{sub 2} with the same ligand. {yields} The two title complexes display different topologies. {yields} Both normal and weak Pb-O bonds are discussed in the manuscript.{yields} The title two complexes show different fluorescent properties.

  16. 2,2′-Dimethyl-5,5′-dipropan-2-yl-4,4′-(phenyl­methyl­ene)diphenol

    PubMed Central

    Oubair, Ahmad; Fihi, Rachid; Majidi, Lhou; Azrour, Mohamed; Daran, Jean-Claude

    2010-01-01

    In the title mol­ecule, C27H32O2, the aromatic rings are in a propeller configuration. In the crystal, mol­ecules are linked through O—H⋯O hydrogen bonds forming a two-dimensional network which develops parallel to (010). Futhermore, weak C—H⋯π inter­actions involving the two substituted rings build up a three-dimensional network. PMID:21588726

  17. Influences of the substituents on the M-M bonding in Cp4Al4 and Cp2M2X2 (M = B, Al, Ga; Cp = C5H5, X = halogen).

    PubMed

    Lu, Feifei; Li, Xiaoyan; Sun, Zheng; Zeng, Yanli; Meng, Lingpeng

    2015-08-21

    Although the geometries of CpAl4 (Cp* = C5Me5) and Cp4Al4 (Cp = C5H5) are similar, CpAl4 is more stable than Cp4Al4. CpAl2I2 is the first complex involving an Al(ii)-Al(ii) bond to be supported by Cp-type ligands. In this work, the stability of CpAl4 and Cp4Al4 (Cp = C5H5), the nature of M-M bonding in Cp2M2X2 (M = B, Al, and Ga), and the influences of the X atom on the M-M bonds have been analyzed and compared within the framework of the atoms in molecules (AIM) theory, electron localization function (ELF), energy decomposition analysis (EDA), and natural bond orbital (NBO) analysis. The calculated results show that CpAl4 is more stable than Cp4Al4 because of HH interactions between the methyl groups on the same and different Cp rings and not because of the Al-Al bonds. In Cp2M2X2, the B-B bond is stronger than the Al-Al and Ga-Ga bonds. The B-B bond is most consistent with covalent bonding, whereas the Al-Al and Ga-Ga bonds are more consistent with metallic bonding. The strengths of the B-B bond increase in the sequence X = F, Cl, Br, and I, whereas the Al-Al and Ga-Ga bonds decrease in the sequence X = F, Cl, Br, and I. The different change tendencies arise from the different M-M bonds and the orbital interactions between atoms X and M. PMID:26171664

  18. Structural and Mössbauer studies of nanocrystalline Mn4+-doped Li0.5Fe2.5O4 particles prepared by mechanical milling

    NASA Astrophysics Data System (ADS)

    Widatallah, H. M.; Al-Mabsali, F. N.; Al-Hajri, F. S.; Khalifa, N. O.; Gismelseed, A. M.; Al-Rawas, A. D.; Elzain, M.; Yousif, A.

    2016-12-01

    The structure and magnetic properties of spinel-related Mn4+-doped Li0.5Fe2.5O4 nanocrystalline particles of the composition Li0.5Fe2.25Mn0.1875O4, prepared by milling a pristine sample for different times, were investigated. The average crystallite and particle size, respectively, decreased form ˜40 nm to ˜10 nm and ˜2.5 μm to ˜10 nm with increasing milling time from 0 h to 70 h. Rietveld refinement of the XRD data of the non-milled sample show the Mn4+ dopant ions to substitute for Fe3+ at the octahedral B-sites of the spinel-related structure. The Mössbauer spectra of the milled ferrites indicate that more particles turn superparamagnetic with increasing milling time. The Mössbauer data collected at 78 K suggest that while in the non-milled sample the Mn4+ ions substitute for Fe3+ at the octahedral B-sites, this is reversed as milling proceeds with doped Mn4+ ions, balancing Fe3+ vacancies and possibly Li+ ions progressively migrate to the tetrahedral A-sites. This is supported by the slight increase observed in the magnetization of the milled samples relative to that of the non-milled one. The magnetic data suggest that in addition to the increasing superparamagentic component of the milled particles, thermal spin reversal and/or spin canting effects are possible at the surface layers of the nanoparticles.

  19. Identification and quantitation of 4-bromo-2,5-dimethoxyamphetamine in seized blotters.

    PubMed

    Burrai, Lucia; Nieddu, Maria; Palomba, Michele; Pirisi, Maria Antonietta

    2015-01-01

    Blotters are usually impregnated with hallucinogens such as lysergic acid diethylamide (LSD); only rarely other psychoactive substances are detected. In this work we identified 4-bromo-2,5-dimethoxyamphetamine (DOB) and 2,5-dimethoxyamphetamine (DMA) in illicit blotters seized in Italy. This report describes a rapid method for the simultaneous identification and quantitation of DOB and its precursor (DMA) by liquid chromatography tandem mass spectrometry (LC-MS-MS), using 2,3-dimethoxyphenethylamine-d3 as internal standard. Regression equations were linear over the tested concentration range with good correlation coefficients. The achieved levels of sensitivity may be suitable to confirm the possible presence of DOB and DMA also in low concentration or in traces in seized material for forensic analysis. The developed method showed good reproducibility and sensitivity, and could be used for similar routine analysis. To our knowledge, this is the first report describing the detection of DOB and DMA from blotters. PMID:25248801

  20. Poly[[diaqua(μ2-4,4′-dipyridyl sulfide-κ2 N:N′)(4,4′-dipyridyl sulfide-κN)(2-hydroxy-5-sulfonatobenzoato-κO 1)nickel(II)] dihydrate

    PubMed Central

    Du, Zhong-Xiang; Li, Jun-Xia

    2008-01-01

    The asymmetric unit of the title helical coordination polymer, {[Ni(C7H4O6S)(C10H8N2S)2(H2O)22H2O}n, is comprised of an NiII ion, one 5-sulfosalicylic acid dianion (HSSA), two 4,4′-dipyridylsulfide (4,4′-dps) ligands, and two coordinated and two uncoordinated water mol­ecules. The NiII ion is coordinated by two water mol­ecules, one carboxyl­ate O atom of the HSSA dianion and three N atoms from three 4,4′-dps ligands in a distorted octa­hedral environment. Half of the 4,4′-dps ligands are μ2-bridging ligands which link adjacent NiII centers, forming a one-dimensional helical structure along the b axis. This helical structure is further stabilized by O—H⋯O intra- and inter­molecular hydrogen bonds. PMID:21201027

  1. One-pot Sequential Reactions Featuring a Copper-catalyzed Amination Leading to Pyrido[2',1':2,3]imidazo[4,5-c]quinolines and Dihydropyrido[2',1':2,3]imidazo[4,5-c]quinolines.

    PubMed

    Fan, Xue-Sen; Zhang, Ju; Li, Bin; Zhang, Xin-Ying

    2015-06-01

    Tetracyclic skeletons combining an imidazo[1,2-a]pyridine moiety with a quinoline framework such as pyrido[2',1':2,3]imidazo[4,5-b]quinoline are stimulating increasing interests since they are close isosteres of a series of powerful antiproliferative compounds. In this paper, we report a novel methodology for the synthesis of pyrido[2',1':2,3]imidazo[4,5-c]quinolines through one-pot sequential reactions of commercially available or readily obtainable 2-aminopyridines, 2-bromophenacyl bromides, aqueous ammonia, and aldehydes. Moreover, dihydropyrido[2',1':2,3]imidazo[4,5-c]quinolines could also be obtained in a similar manner by using various ketones as the substrates in place of aldehydes. Notably, the whole procedure combines condensation/amination/cyclization reactions in one pot to give complex compounds in a simple and practical manner. Compared with literature methods, the synthetic strategy reported herein has the advantages of readily available starting materials, structural diversity of products, good functional group tolerance, and obviation of step-by-step operations. PMID:25865134

  2. Phosphatidylinositol-4,5-Bisphosphate Enhances Anionic Lipid Demixing by the C2 Domain of PKCα

    PubMed Central

    Egea-Jiménez, Antonio L.; Fernández-Martínez, Ana M.; Pérez-Lara, Ángel; de Godos, Ana; Corbalán-García, Senena; Gómez-Fernández, Juan C.

    2014-01-01

    The C2 domain of PKCα (C2α) induces fluorescence self-quenching of NBD-PS in the presence of Ca2+, which is interpreted as the demixing of phosphatidylserine from a mixture of this phospholipid with phosphatidylcholine. Self-quenching of NBD-PS was considerably increased when phosphatidylinositol-4,5-bisphosphate (PIP2) was present in the membrane. When PIP2 was the labeled phospholipid, in the form of TopFluor-PIP2, fluorescence self-quenching induced by the C2 domain was also observed, but this was dependent on the presence of phosphatidylserine. An independent indication of the phospholipid demixing effect given by the C2α domain was obtained by using 2H-NMR, since a shift of the transition temperature of deuterated phosphatidylcholine was observed as a consequence of the addition of the C2α domain, but only in the presence of PIP2. The demixing induced by the C2α domain may have a physiological significance since it means that the binding of PKCα to membranes is accompanied by the formation of domains enriched in activating lipids, like phosphatidylserine and PIP2. The formation of these domains may enhance the activation of the enzyme when it binds to membranes containing phosphatidylserine and PIP2. PMID:24763383

  3. Synthesis and antiviral activity of certain 4- and 4,5-disubstituted 7-[(2-hydroxyethoxy)methyl]pyrrolo[2,3-d]pyrimidines.

    PubMed

    Pudlo, J S; Saxena, N K; Nassiri, M R; Turk, S R; Drach, J C; Townsend, L B

    1988-11-01

    In vitro evaluation of a series of previously prepared tubercidin analogues revealed that certain 5-halogen-substituted analogues were active against human cytomegalovirus (HCMV) at concentrations lower than those that produced comparable cytotoxicity in uninfected cells. In contrast, tubercidin was cytotoxic at all antiviral concentrations. Even though the antiviral selectivity of the 5-substituted compounds was slight, this observation led us to prepare a series of acyclic analogues. Treatment of the sodium salt of 4-chloropyrrolo[2,3-d]pyrimidine (2) with (2-acetoxyethoxy)methyl bromide (2a) provided the acyclic nucleoside 4-chloro-7-[(2-acetoxyethoxy)methyl]pyrrolo[2,3-d]pyrimidine (3). A nucleophilic displacement of the 4-chloro group with methoxide, methylamine, and dimethylamine yielded the corresponding 4-substituted compounds 4, 5, and 6, respectively, in good yield. Electrophilic substitution (chlorination, bromination, and iodination) was effected at the C-5 position of compound 3 with N-chlorosuccinimide, N-bromosuccinimide, and iodine monochloride, respectively, in methylene chloride. Removal of the acetyl group from these intermediates (7a-9a) with methanolic ammonia at room temperature afforded the 5-chloro (7b), 5-bromo (8b), and 5-iodo (9b) derivatives of 4-chloro-7-[(2-hydroxyethoxy)methyl]pyrrolo[2,3-d]pyrimidine. Treatment of compounds 7b-9b with methanolic ammonia at an elevated temperature produced the corresponding 5-halotubercidin analogues 10, 11, and 12, respectively. An alternate procedure for the preparation of these 4,5-disubstituted 7-[(2-hydroxyethoxy)methyl]pyrrolo[2,3-d]pyrimidines involved an electrophilic substitution prior to the condensation of the heterocycle with 2a. Treatment of 2 with N-chlorosuccinimide and N-bromosuccinimide gave compounds 13a and 13b, respectively. The condensation of 13a and 13b with 2a and subsequent treatment with methylamine and ethylamine furnished the corresponding 5-halo-4-substituted-pyrrolo[2,3-d

  4. Esperanzaite, NaCa(2)Al(2)(As(5+)O(4))[As(5+)O(3)(OH)](OH)(2)F(4)(H(2)O), A New Mineral From Mina La Esperanza, Mexico: Descriptive Mineralogy and Atomic Arrangement

    SciTech Connect

    Cureton, F.; Falster, A.U.; Foord, E.E.; Hlava, P.F.; Hughes, J.M.; Maxwell, C.H.

    1998-11-09

    Esperanzaite, ideally NaCazA12(As5+0.i)[As5+03 (OH)] (OH)2FJH20), Z =2, is a new mineral from the Mina h Esperarq Durango State, Mexico. The mineral occurs as blue-green botryoidal crystalline masses on rhyolite, with separate spheres up to 1.5 mm Y Deceased in diameter. Mobs hardness is 4.5, specific gravity 3.240h, and 3.36( 3)C.IC. Optical properties were measured in 589 nm light. Esperanzaite is biaxial (-), .Y= Y = Z= colorless, a 1.580(1), ~ 1.588( 1), and y 1.593(1 ); 2V0hs is 74(1 ~ and 2 }'CUIC is 76.3". Dispersion is medium, r < v, and optic axes are oriented as a A Z = +50.5o, b = Y, c P. X = +35". The five strongest X-ray diffraction maxima in the powder pattern are (~ /, hk~: 2.966,100, 13 i, 31 i, 031 ; 3.527,90, 220; 2.700,90,221,002, 040; 5.364>80, 001, 020; 4.796,80,011. Esperanzaite is monoclinic, u 9.687(5), b 10.7379(6), c 5.5523(7)& ~ 105.32( 1 )", space group P21/nz. The atomic arrangement of esperanzaite was solved by Direct Methods and Fourier analysis (R= 0.03 1). The Fundamental Building Block is formed of stacks of heteropolyhedral tetramers; the tetramers are formed of two arsenate tetrahedral and two Al octahedra, comer-linked in 4-member rings. The Fundamental Building Blocks are linked by irregular lda~j and Ca@ polyhedra.

  5. Fidelity of binding of the guanidinium nucleic acid (DNG) d(Tg)4-T-azido with short strand DNA oligomers (A5G3A5, GA4G3A4G, G2A3G3A3G2, G2A2G5A2G2). A kinetic and thermodynamic study.

    PubMed

    Blaskó, A; Minyat, E E; Dempcy, R O; Bruice, T C

    1997-06-24

    Short strand DNA oligomers (A5G3A5, GA4G3A4G, G2A3G3A3G2, and G2A2G5A2G2) and the guanidinium (g) linked thymidyl nucleoside d(Tg)4-T-azido associate as triplexes. The melting temperatures, Tm, the association and dissociation kinetic and thermodynamic parameters and activation energies for the triplexes were determined by UV thermal analysis. The hypochromic shift and Tm for triplex formation increases with increase in concentration and decreases with the number of mismatches. The melting temperatures are between 35 and 55 degrees C in the range of ionic strength of 0.06-0.24 and decrease with increase in ionic strength at 100 deg/(ionic strength unit). The melting and cooling curves exhibit hysteresis behavior in the temperature range 5-95 degrees C at 0.2 deg/min thermal rate. From these curves, the rate constants and the energies of activation for association (k(on), E(on)) and dissociation (k(off), E(off)) processes were obtained. The second-order rate constants, k(on), for the triplex formation at 288 K are between 10 and 500 M(-2) s(-1). Values of k(on) increase with the decrease in the ionic strength. The first order rate constants for the dissociation, k(off), at 288 K are between 10(-6) and 40 x 10(-6) s(-1) and increase with increase in ionic strength. The energies of activation for the association and dissociation processes are in the range -22 to -9 kcal/mol and 8 to 29 kcal/mol, respectively. At 6.3 x 10(-5) M/base and at the physiological ionic strength (0.15-0.30) and below, the triplex structures formed with d(Tg)4-T-azido and A5G3A5 and GA4G3A4G have well-defined Tm values. The melting curves with G2A3G3A3G2 and G2A2G5A2G2 are very shallow with small hypochromic shifts denoting negligible binding at physiological ionic strength. Therefore, with the increase in the G content (mismatched base pairs) at a certain concentration (e.g., 6.3 x 10(-5) M/base), discrimination (change in fidelity) occurs in the formation and strength of binding of d(Tg)4-T

  6. New 2-phenyl-4,5,6,7-tetrahydro-2H-indazole derivatives as paddy field herbicides.

    PubMed

    Hwang, In Taek; Kim, Hyoung Rae; Jeon, Dong Ju; Hong, Kyung Sik; Song, Jong Hwan; Chung, Chang Kook; Cho, Kwang Yun

    2005-05-01

    A series of 3-chloro-2-(4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-2H-indazole derivatives containing various substituted isoxazolinylmethoxy groups at the 5-position of the benzene ring were synthesized and their herbicidal activities assessed under greenhouse and flooded paddy conditions. Among them, compounds having a phenyl or cyano substituent at the 3-position of the 5-methyl-isoxazolin-5-yl structure demonstrated good rice selectivity and potent herbicidal activity against annual weeds at 16-63 g AI ha(-1) under greenhouse conditions. Field trials indicated that these two compounds controlled a wide range of annual weeds rapidly with a good tolerance on transplanted rice seedlings by pre-emergence application. They showed a low mammalian and environmental toxicity in various toxicological tests. PMID:15627239

  7. Effects of 2-(4-Methoxyphenyl)-5, 6-trimethylene-4H-1, 3, 2-oxathiaphosphorine-2-sulfide on biomarkers of Mediterranean clams Ruditapes decussatus.

    PubMed

    Sellami, Badreddine; Aouani, Iyadh; Maalaoui, Aziza; Dellali, Mohamed; Aïssa, Patricia; Touil, Soufiane; Sheehan, David; Mahmoudi, Ezzeddine; Hamouda, Beyrem

    2015-10-01

    The effects of exposure to a novel synthetic organophosphorus compound, 2-(4-Methoxyphenyl)-5, 6-trimethylene-4H-1, 3, 2-oxathiaphosphorine-2-sulfide (OMTOS) concentrations (Control=0, C1=0.01, C2=0.1, C3=1 and C4=10μg/L) were investigated in the clam Ruditapes decussatus. Vitellogenin (Vg)-like protein levels in haemolymph from males and females were investigated. Concentrations of 1μg/L and 10μg/L significantly decreased Vg levels in male haemolymph after 7 days, whereas significant variations were only found in females treated with 10μg/L. On the other hand, superoxide dismutase (SOD), catalase (CAT) and acetylcholinesterase activities (AChE) in whole soft tissue were measured after 2, 4 and 7 days of exposure to the same series of concentrations. After 2 days of exposure, 0.1, 1, and 10μg/L of OMTOS increased SOD activity significantly, but this decreased with 10μg/L after 4 and 7 days. No changes in CAT activity were observed after 2 days compared to controls. OMTOS significantly reduced AChE activity after 4 and 7 days in treated clams with the highest concentration 10μg/L, but it did not induce significant variations at the other concentrations tested. Our study demonstrates that OMTOS alters biochemical parameters in R. decussatus, even at low concentrations, and suggests differing modes of action of the contaminant. Using clams is a powerful tool to provide valuable insights into possible mechanisms of environmental toxicity of novel synthetic organic products both in non-target organisms and the marine ecosystem. Additionally, our results highlight that biomarker responses facilitate elucidation of putative mechanisms of action of OMTOS in non-target species. PMID:26093108

  8. Preparations, structures and properties of heterobimetallic complexes based on tetrahydrofuran-2,3,4,5-tetracarboxylate

    SciTech Connect

    Jia, Tian-Jing; Li, Shu-Mu; Cao, Wei; Li, Li-Cun; Zheng, Xiang-Jun; Yuan, Da-Qiang

    2013-05-01

    Transition heterobimetallic metal-organic frameworks based on tetrahydrofuran-2,3,4,5-tetracarboxylicate (FTA), namely [M(H₂O)₆][Cu₂M(FTA)₂(H₂O)₂]·4H₂O [M=Mn (1), Co (2)], and [CuZn(FTA)(H₂O)₅]·H₂O (3) have been synthesized and characterized. Single-crystal X-ray diffraction indicates that complexes 1 and 2 are isomorphic. In 1 and 2, FTA ligand links the metal ions to a 2-D wave-like negative-charged layer with a topology of (4;6²)₂(4;6³;8²)₂(6). They possess 1-D channels with [M(H₂O)₆]²⁺ and lattice water molecules enclathrated. While in the complex 3, Cu²⁺ and Zn²⁺ ions are bridged by FTA to a 2-D neutral layer structure with a (8)₂(8⁴;12²) topology. Magnetic properties of 1–3 were analyzed in connection with their structures, which show that there exist weak antiferromagnetic interactions between metal ions. - Graphical abstract: Three heterobimetallic MOFs were constructed through the size-selectivity of TFA coordination sites for different transition metal ions based on the concept of “Hard and Soft Acids and Bases”. Highlights: • Complexes 1 and 3 contain 2-D wave-like negative-charged layers. • Complex 2 is a 2-D neutral layer structure with a (8)₂(8⁴;12²) topology. • Complexes 1–3 are the first example of heterobimetallic MOFs based on FTA. • The coordination sites of FTA show size-selectivity to metal ions.

  9. Synthesis and Biological Screening of 5-{[(4,6-Disubstituted pyrimidine-2-yl)thio]methyl}-N-phenyl-1,3,4-thiadiazol-2-amines

    PubMed Central

    Azam, M. A.; Kumar, B. R. P.; Shalini, S.; Suresh, B.; Reddy, T. K.; Reddy, C. D.

    2008-01-01

    A number of substituted-α,β-unsaturated carbonyl compounds (1a-i) were prepared by Claisen-Schmidt condensation of substituted acetophenone with selected araldehydes, which on cycloaddition with thiourea furnished 4,6-disubstituted pyrimidine-2-thiols (2a-i). Reaction of (2a-i) with ethyl chloroacetate followed by condensation with hydrazine hydrate yielded 2-[(4,6-disubstituted pyrimidine-2-yl) thio] acetohydrazides (4a-c). Condensation of compounds (4a-c) with phenyl isothiocyanate gave 2-{[(4,6-disubstituted pyrimidine-2-yl) thio] acetyl}-N-phenylhydrazinecarbothioamides (5a-c) which on treatment with concentrated sulphuric acid afforded titled compounds 5-{(4,6-disubstituted pyrimidine-2-yl) thio] methyl}-N-phenyl-1,3,4-thiadiazole-2-amines (6a-c). These compounds have been characterized on the basis of elemental analysis, IR, 1H NMR and MS. Compounds have been evaluated for their anticancer and antioxidant activities. Compounds 2b, 2c and 6b exhibited significant antitumor activity against human breast cancer MCF 7 cell line. However, moderate antioxidant activity was observed with compounds 2c, 2d, 2g and 6b. PMID:21394274

  10. Metal Complexes of Dithiolate Ligands: 5,6-Dihydro-1,4-dithiin-2,3-dithiolato (dddt(2-)), 5,7-Dihydro-1,4,6-trithiin-2,3-dithiolato (dtdt(2-)), and 2-Thioxo-1,3-dithiole-4,5-dithiolato (dmit(2-)). Synthesis, Electrochemical Studies, Crystal and Electronic Structures, and Conducting Properties.

    PubMed

    Faulmann, Christophe; Errami, Ahmed; Donnadieu, Bruno; Malfant, Isabelle; Legros, Jean-Pierre; Cassoux, Patrick; Rovira, Carme; Canadell, Enric

    1996-06-19

    New precursors to potentially conductive noninteger oxidation state (NIOS) compounds based on metal complexes [ML(2)](n)()(-) [M = Ni, Pd, Pt; L = 5,6-dihydro-1,4-dithiin-2,3-dithiolato (dddt(2)(-)), 5,7-dihydro-1,4,6-trithiin-2,3-dithiolato (dtdt(2)(-)), and 2-thioxo-1,3-dithiole-4,5-dithiolato (dmit(2)(-)); n = 2, 1, 0] have been investigated. Complexes of the series (NR(4))[ML(2)] (R = Me, Et, Bu; L = dddt(2)(-), dtdt(2)(-)) have been isolated and characterized, and the crystal structure of (NBu(4))[Pt(dtdt)(2)] (1) has been determined {1 = C(24)H(44)NPtS(10), a = 12.064(2) Å, b = 17.201(3) Å, c = 16.878(2) Å, beta = 102.22(2) degrees, V = 3423(1) Å(3), monoclinic, P2(1)/n, Z = 4}. Oxidation of these complexes affords the corresponding neutral species [ML(2)](0). Another series of general formula (cation)(n)()[M(dmit)(2)] [cation = PPN(+), BTP(+), and (SMe(y)()Et(3)(-)(y)())(+) with y = 0, 1, 2, and 3, n = 2, 1, M = Ni, Pd] has also been studied. All of these (cation)(n)()[M(dmit)(2)] complexes have been isolated and characterized [with the exception of (cation)[Pd(dmit)(2)] for cation = (SMe(y)()Et(3)(-)(y)())(+)]. The crystal structures of (PPN)[Ni(dmit)(2)].(CH(3))(2)CO (2) and (SMeEt(2))[Ni(dmit)(2)] (3) have been determined {2 = C(45)H(36)NNiS(10)P(2)O, a = 12.310(2) Å, b = 13.328(3) Å, c = 15.850(3) Å, alpha = 108.19(3) degrees, beta = 96.64(2) degrees, gamma = 99.67(2) degrees, V = 2373(1) Å(3), triclinic, P&onemacr;, Z = 2; 3 = C(11)H(13)NiS(11), a = 7.171(9) Å, b = 17.802(3) Å, c = 16.251(3) Å, beta = 94.39(4) degrees, V = 2068(2) Å(3), monoclinic, P2(1)/n, Z = 4} NIOS salts derived from the preceding precursors were obtained by electrochemical oxidation. Electrochemical studies of the [M(dddt)(2)] complexes show that they may be used for the preparation of NIOS radical cation salts and [M(dddt)(2)][M'(dmit)(2)](x)() compounds, but not for the preparation of (cation)[M(dddt)(2)](z)() NIOS radical anion salts. The electrochemical oxidation of

  11. Synthesis and characterization of Mn0.5Zn0.5Fe2O4 and Fe3O4 nanoparticle ferrofluids for thermo-electric conversion

    NASA Astrophysics Data System (ADS)

    Sansom, C. L.; Jones, P.; Dorey, R. A.; Beck, C.; Stanhope-Bosumpim, A.; Peterson, J.

    2013-06-01

    Ferrofluids containing nanoparticles of Mn0.5Zn0.5Fe2O4 (MZ5) and Fe3O4 (magnetite) have been examined as potential thermal transport media and energy harvesting materials. The ferrofluids were synthesized by chemical co-precipitation and characterized by EDX to determine composition and by TEM to determine particle size and agglomeration. A range of particle coatings and carrier fluids were used to complete the fluid preparation. Commercially available ferrofluids were tested in custom built rigs to demonstrate both thermal pumping (for waste heat removal applications) and power induction (for power conversion and energy harvesting applications). The results indicate that simple ferrofluids possess the necessary properties to remove waste heat, either into thermal storage or for conversion to electrical power.

  12. 2-Methyl­sulfanyl-5,6-dihydro-2H-1,3-dithiolo[4,5-b][1,4]dioxin-2-ium tetra­fluoro­borate

    PubMed Central

    Zhou, Guoquan; Chen, Xinzhi

    2012-01-01

    The title compound, C6H7O2S3 +·BF4 −, 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 ethyl­enedi­oxy group fused at the 4,5-positions; the ethyl­enedi­oxy 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 inter­actions [3.022 (4)–3.095 (4) Å] and an S⋯O [3.247 (4) Å] inter­action are present. PMID:22590011

  13. Single Crystal Neutron Diffraction Study of Organic Multiferroic (ND4)2[FeCl5(D2O)

    NASA Astrophysics Data System (ADS)

    Tian, Wei; Cao, Huibo; Yan, Jiaqiang; Chakoumakos, Bryan; Sales, Brian; Fernandez-Baca, Jaime

    2015-03-01

    (NH4)2 [FeCl5(H2O)] is a new organic multiferroic that exhibits intriguing magnetic/multiferroic behavior as a function of temperature and applied magnetic field. Unlike its counterpart compounds where NH4 group is replaced by K, Cs, and Rb, (NH4)2 [FeCl5(H2O)] is the only system that undergoes two successive magnetic transitions accompanied by pronounced spontaneous electric polarization. Large deuterated (ND4)2 [FeCl5(D2O)] single crystals were grown and characterized by specific heat and magnetization measurements showing no significant effects due to deuteration. Here we report single crystal neutron diffraction results that reveal an incommensurate antiferromagnetic order below TN ~ 7.3 K with a propagation vector of (0 0 ~ 0.77). Higher harmonic Bragg peaks were observed indicate ``squaring up'' behavior upon further cooling. At 1.5 K, a field induced incommensurate-to-commensurate transition was also observed by applying magnetic field along the a-axis. Research conducted at ORNL's High Flux Isotope Reactor was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy.

  14. Two tautomeric forms of 2-amino-5,6-dimethylpyrimidin-4-one.

    PubMed

    Hall, Victoria M; Bertke, Jeffery A; Swift, Jennifer A

    2016-06-01

    Derivatives of 4-hydroxypyrimidine are an important class of biomolecules. These compounds can undergo keto-enol tautomerization in solution, though a search of the Cambridge Structural Database shows a strong bias toward the 3H-keto tautomer in the solid state. Recrystallization of 2-amino-5,6-dimethyl-4-hydroxypyrimidine, C6H9N3O, from aqueous solution yielded triclinic crystals of the 1H-keto tautomer, denoted form (I). Though not apparent in the X-ray data, the IR spectrum suggests that small amounts of the 4-hydroxy tautomer are also present in the crystal. Monoclinic crystals of form (II), comprised of a 1:1 ratio of both the 1H-keto and the 3H-keto tautomers, were obtained from aqueous solutions containing uric acid. Forms (I) and (II) exhibit one-dimensional and three-dimensional hydrogen-bonding motifs, respectively. PMID:27256693

  15. Composite Cryotank Technologies and Development 2.4 and 5.5M out of Autoclave Tank Test Results

    NASA Technical Reports Server (NTRS)

    Jackson, Justin R.; Vickers, John; Fikes, John

    2015-01-01

    The Composite Cryotank Technologies and Demonstration (CCTD) project substantially matured composite, cryogenic propellant tank technology. The project involved the design, analysis, fabrication, and testing of large-scale (2.4-m-diameter precursor and 5.5-m-diameter) composite cryotanks. Design features included a one-piece wall design that minimized tank weight, a Y-joint that incorporated an engineered material to alleviate stress concentration under combined loading, and a fluted core cylindrical section that inherently allows for venting and purging. The tanks used out-of-autoclave (OoA) cured graphite/epoxy material and processes to enable large (up to 10-m-diameter) cryotank fabrication, and thin-ply prepreg to minimize hydrogen permeation through tank walls. Both tanks were fabricated at Boeing using automated fiber placement on breakdown tooling. A fluted core skirt that efficiently carried axial loads and enabled hydrogen purging was included on the 5.5-m-diameter tank. Ultrasonic inspection was performed, and a structural health monitoring system was installed to identify any impact damage during ground processing. The precursor and 5.5-m-diameter tanks were tested in custom test fixtures at the National Aeronautics and Space Administration Marshall Space Flight Center. The testing, which consisted of a sequence of pressure and thermal cycles using liquid hydrogen, was successfully concluded and obtained valuable structural, thermal, and permeation performance data. This technology can be applied to a variety of aircraft and spacecraft applications that would benefit from 30 to 40% weight savings and substantial cost savings compared to aluminum lithium tanks.

  16. 5-Benzylidene-2,4-thiazolidenedione derivatives: Design, synthesis and evaluation as inhibitors of angiogenesis targeting VEGR-2.

    PubMed

    Bhanushali, Umesh; Rajendran, Saranya; Sarma, Keerthana; Kulkarni, Pushkar; Chatti, Kiranam; Chatterjee, Suvro; Ramaa, C S

    2016-08-01

    A series of novel 5-benzylidene-2,4-thiazolidinediones were designed as inhibitors of angiogenesis targeting VEGFR-2. In docking study, molecules showed similar way of binding with VEGFR-2 as that of the co-crystallized ligand. Compounds were then synthesized, purified and characterized by spectroscopic techniques. Compounds 3f and 3i were found to be most active in the series showing good inhibition of angiogenesis in both CAM and in zebrafish embryo assays. Compound 3i also exhibited IC50 of 0.5μM against VEGFR-2. PMID:27388635

  17. Discovery of novel 5-fluoro-N2,N4-diphenylpyrimidine-2,4-diamines as potent inhibitors against CDK2 and CDK9

    PubMed Central

    Gao, Jiadi; Fang, Cheng; Xiao, Zhiyan; Huang, Li; Chen, Chin-Ho; Wang, Li-Ting; Lee, Kuo-Hsiung

    2014-01-01

    Based on a 3D-QSAR pharmacophore derived from a diverse set of known cyclin-dependent kinase 9 (CDK9) inhibitors and a composite pharmacophore extracted from the complex structure of flavopiridol (FVP)-CDK9, thirty novel 5-fluoro-N2,N4-diphenylpyrimidine-2,4-diamine derivatives were designed and synthesized. Initial tests against four tumor cell lines with the sulforhodamine B (SRB) assay identified a series of potent compounds with GI50 values at lower micromolar or submicromolar level. Most of the highly cytotoxic compounds exhibited potent inhibitory activities against both CDK2/cyclin E1 and CDK9/cyclin T1. Notably, inhibitions against the two enzymes were generally correlated well with the cytotoxicity of these compounds. Appreciable inhibition was also observed for selected compounds in the anti-HIV-1 assay. Docking studies on compounds 6d and 9g provided conducive clues to further structural optimization. PMID:25914804

  18. Stereospecific microbial reduction of 4,5-dihydro-4-(4-methoxyphenyl)-6-(trifluoromethyl-1H-1)-benzazepin+ ++-2-o ne.

    PubMed

    Patel, R N; Robison, R S; Szarka, L J; Kloss, J; Thottathil, J K; Mueller, R H

    1991-11-01

    A key intermediate, (3R-cis)-1,3,4,5-tetrahydro-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluorome thyl)- 2H-1-benzazepin-2-one (compound II or SQ32191), with high optical purity was made by the stereoselective microbial reduction of the parent ketone 1. Several strains of bacterial and yeast cultures were screened for the ability to catalyse the stereoselective reduction of 4,5-dihydro-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1H-1-benzazepin++ +-2,3-dione [compound I or SQ32425]. Microorganisms from the genera Nocardia, Rhodococcus, Alkaligenes, Corynebacterium, Arthrobacter, Hansenula, and Candida reduced compound I to compound II with 60-70% conversion yield. In contrast, microorganisms from the genera Pseudomonas and Acinetobacter reduced compound I stereospecifically to (trans)-1,3,4,5-tetrahydro-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromet hyl-2H- 1-benzazepin-2-one (compound III or SQ32408). Among various cultures evaluated, N. salmonicolor SC6310 effectively catalysed the transformation of compound I to compound II with 96% conversion yield at 1.5-2.0 gl-1 concentration. Compound II was isolated and identified by NMR analysis, mass spectrometry, and comparison to an authentic sample. Preparative scale fermentation process and transformation process were developed using cell suspensions of N. salmonicolor SC6310 to catalyse the transformation of compound I to compound II. The isolated compound II had a melting point of 222 degrees C (reference 221-223 degrees C), optical rotation of +130.4 (reference +128 degrees C), and optical purity of greater than 99.9% as analyzed by NMR and chiral HPLC. PMID:1368001

  19. Synthesis and crystal structure of a two-dimensional sodium coordination polymer of 4,4'-(diazenediyl)bis(1H-1,2,4-triazol-5-one).

    PubMed

    Guo, Jiajia; Cao, Wenli; Li, Shuailei; Miao, Kanghua; Song, Jirong; Huang, Jie

    2016-02-01

    The crystal engineering of coordination polymers has aroused interest due to their structural versatility, unique properties and applications in different areas of science. The selection of appropriate ligands as building blocks is critical in order to afford a range of topologies. Alkali metal cations are known for their mainly ionic chemistry in aqueous media. Their coordination number varies depending on the size of the binding partners, and on the electrostatic interaction between the ligands and the metal ions. The two-dimensional coordination polymer poly[tetra-μ-aqua-[μ4-4,4'-(diazenediyl)bis(5-oxo-1H-1,2,4-triazolido)]disodium(I)], [Na2(C4H2N8O2)(H2O)4]n, (I), was synthesized from 4-amino-1H-1,2,4-triazol-5(4H)-one (ATO) and its single-crystal structure determined. The mid-point of the imino N=N bond of the 4,4'-(diazenediyl)bis(5-oxo-1H-1,2,4-triazolide) (ZTO(2-)) ligand is located on an inversion centre. The asymmetric unit consists of one Na(+) cation, half a bridging ZTO(2-) ligand and two bridging water ligands. Each Na(+) cation is coordinated in a trigonal antiprismatic fashion by six O atoms, i.e. two from two ZTO(2-) ligands and the remaining four from bridging water ligands. The Na(+) cation is located near a glide plane, thus the two bridging O atoms from the two coordinating ZTO(2-) ligands are on adjacent apices of the trigonal antiprism, rather than being in an anti configuration. All water and ZTO(2-) ligands act as bridging ligands between metal centres. Each Na(+) metal centre is bridged to a neigbouring Na(+) cation by two water molecules to give a one-dimensional [Na(H2O)2]n chain. The organic ZTO(2-) ligand, an O atom of which also bridges the same pair of Na(+) cations, then crosslinks these [Na(H2O)2]n chains to form two-dimensional sheets. The two-dimensional sheets are further connected by intermolecular hydrogen bonds, giving rise to a stabile hydrogen-bonded network. PMID:26846504

  20. Cationic distribution assisted tuning of magnetic properties of Li0.5-x/2ZnxFe2.5-x/2O4

    NASA Astrophysics Data System (ADS)

    Panchal, S.; Raghuvanshi, S.; Gehlot, K.; Mazaleyrat, F.; Kane, S. N.

    2016-05-01

    Zn addition induced modification of cationic distribution for tuning magnetic properties of Li0.5-x/2ZnxFe2.5-x/2O4 (x = 0, 0.1, 0.25, 0.3, 0.5, 0.7, 0.9, 1.0) powders is studied by x-ray diffraction (XRD) and, magnetic measurements. XRD shows the formation of cubic spinel structure, with Scherrer's grain diameter ranging between 26.7 to 37.8 nm. With Zn addition, oxygen anions are displaced in such a way that the A-B interaction weakens, whereas A-A and B-B interaction strengthens; furthermore it also pushes Fe3+ and Li1+ ions to B site, leading to changes in magnetic properties. Highest saturation magnetization (Ms) of 64.6 A m2 / kg was obtained for sample with x = 0.25 and lowest coercivity (Hc) of 4949.9 A/m was obtained for the sample with x = 0.7. Calculated values of experimental magnetic moment `nB' and Neel magnetic moment `nN', display similar trend as that of Ms. Present results very clearly show a strong correlation between Zn-addition induced changes in cation distribution and magnetic properties, which can be utilized effectively for tuning magnetic properties.

  1. Pharmacokinetics of cis-malonato[(4R,5R)-4,5-bis(aminomethyl)-2-isopropyl-1, 3-dioxolane]platinum(II) in rats.

    PubMed

    Cho, Y B; Kim, D K; Kim, K H; Miyamoto, G

    1996-06-01

    The blood concentration-time profile, distribution, and excretion of cis-malonato[(4R,5R)-4,5-bis(aminomethyl)-2-isopropyl-1, 3-dioxolane]platinum(II) (CAS 146665-77-2, SKI 2053R), a new potential anticancer agent, were investigated in rats after intravenous administration of 14C-SKI 2053R. After a single intravenous administration, the radioactivity of blood declined in a biexponential fashion with the initial half-lives of 0.42 h and 0.37 h and with the terminal half-lives of 68.67 h and 64.67 h in male and female rats, respectively. Radioactivity was distributed very rapidly and extensively into all tissues except the central nervous system. The major amount of the radioactivity was found in the gastrointestinal contents, urine, and organs of elimination at all time points. The distribution pattern of 14C-SKI 2053R observed by the measurement of tissue concentrations was in accordance with that observed by whole-body autoradiography. The 0-7 days cumulative urinary and fecal recoveries of total radioactivity after a single dose were 83.0 +/- 4.5 (mean +/- S.D.) and 11.3 +/- 1.0% in male rats and 85.1 +/- 2.6 and 11.3 +/- 2.3% in female rats, respectively, resulting in total recoveries of 94.3 +/- 3.6% in male rats and 96.3 +/- 1.1% in female rats. The 0-24 h cumulative excretions of total radioactivity in the bile after a single dose were 8.7 +/- 0.4 and 15.8 +/- 3.5% in male and female rats, respectively, showing a significant sex difference. PMID:8767356

  2. Synthesis and Antimicrobial Screening of Novel 4-Substituted Phenyl-5-[1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-yl]-2H-1,2,4-triazole-3-thiones

    PubMed Central

    Bhandari, Namratha; Gaonkar, Santosh L.

    2014-01-01

    The paper describes a convenient method for the preparation of 4-substituted phenyl-5-[1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-yl]-2H-1,2,4-triazole-3-thiones. The structures of the synthesized compounds are established by the results of LCMS, 1H NMR, 13C NMR, and IR and elemental analyses. The mercaptotriazoles are indicated to be in thione form by 1H NMR spectra. All the synthesized compounds have been screened for antibacterial and antifungal activities. Compounds 12d and 12h exhibit encouraging results, while the remaining compounds show moderate activities. On the basis of spectral studies, formation of 2-amino-1,3,4-thiadiazoles from the isobenzofuran acyl thiosemicarbazides 11(a–h) is ruled out. PMID:27379269

  3. Magnetic properties of synthetic Ni3Si2O5(OH)4 nanotubes

    NASA Astrophysics Data System (ADS)

    Krasilin, Andrei A.; Semenova, Anna S.; Kellerman, Dina G.; Nevedomsky, Vladimir N.; Gusarov, Victor V.

    2016-02-01

    The present study focuses on the magnetic properties of the nanotubular Ni3Si2O5(OH)4 pecoraite, the structural analogue of chrysotile, obtained by hydrothermal synthesis. The cell parameters of the material, determined by X-ray diffraction, are a=0.528(1) \\text{nm} , b=0.917(0) \\text{nm} , c=1.460(1) \\text{nm} and β=92.4(7)\\circ . The element analysis revealed the decrease of the Ni:Si ratio after hydrothermal treatment. The synthesized nanotubes have bigger outer and inner diameters in comparison to chrysotile. Using a vibration sample magnetometer, we determined the temperature of the ferromagnetic transition (23.7 K), μ{eff} of the \\text{Ni}2+ ion in pecoraite (3.48 μ \\text{B}) and the blocking temperature (18 K).

  4. (E)-4-(2,5-Dimethoxy­benzyl­idene)-2-phenyl-1,3-oxazol-5(4H)-one

    PubMed Central

    Asiri, Abdullah Mohamed; Ng, Seik Weng

    2009-01-01

    The central aza­lactone ring in the title compound, C18H15NO4, is planar (r.m.s. deviation 0.05, 0.12 Å) in both independent mol­ecules comprising the asymmetric unit. The benzyl­idene substituent is coplanar with this ring [dihedral angle between the planes = 1.8 (1)° in the first mol­ecule and 2.8 (1)° in the second], as is the phenyl substitutent [dihedral angle between rings = 4.6 (1) and 9.7 (1)°, respectively]. PMID:21583457

  5. The 2.5-diacyl-1,4-dimethylbenzenes: Examples of bisphotoenol equivalents

    NASA Technical Reports Server (NTRS)

    Meador, Michael A.

    1987-01-01

    The photochemistry of 2,5-dibenzoyl(DBX)-and 2,5-diacetyl-1,4-dimethylbenzene (DAX) has been investigated. Both compounds readily undergo photoenolization similar to 0-alkylphenyl ketones. However, unlike 0-alkylphenyl ketones DAX and DBX are each capable of undergoing two tandem photoenolizations. Photoenols derived from o-alkylphenyl ketones have been successfully trapped with Diels-Alder dienophiles to provide a convenient synthesis of substituted tetralins. Similarly, Diels-Alder trapping of DBX photoenils afforded substituted tetra- and octahydro anthracenes. Further mainpulation of these photadducts provided the corresponding anthracenes in good yield. The photochemistry of DAX and DBX will be discussed, in particular their use in the synthesis of substituted anthracenes.

  6. Synthesis and biological evaluation of 2-substituted-4-(3′,4′,5′-trimethoxyphenyl)-5-aryl thiazoles as anticancer agents

    PubMed Central

    Romagnoli, Romeo; Baraldi, Pier Giovanni; Salvador, Maria Kimatrai; Camacho, M. Encarnacion; Preti, Delia; Tabrizi, Mojgan Aghazadeh; Bassetto, Marcella; Brancale, Andrea; Hamel, Ernest; Bortolozzi, Roberta; Basso, Giuseppe; Viola, Giampietro

    2012-01-01

    Antitumor agents that bind to tubulin and disrupt microtubule dynamics have attracted considerable attention in the last few years. To extend our knowledge of the thiazole ring as a suitable mimic for the cis-olefin present in combretastatin A-4, we fixed the 3,4,5-trimethoxyphenyl at the C4-position of the thiazole core. We found that the substituents at the C2- and C5-positions had a profound effect on antiproliferative activity. Comparing compounds with the same substituents at the C5-position of the thiazole ring, the moiety at the C2-position influenced antiproliferative activities, with the order of potency being NHCH3> Me ≫ N(CH3)2. The N-methylamino substituent significantly improved antiproliferative activity on MCF-7 cells with respect to C2-amino counterparts. Increasing steric bulk at the C2-position from N-methylamino to N,N-dimethylamino caused a 1–2 log decrease in activity. The 2-N-methylamino thiazole derivatives 3b, 3d and 3e were the most active compounds as antiproliferative agents, with IC50 values from low micromolar to single digit nanomolar, and, in addition, they are also active on multidrug-resistant cell lines over-expressing P-glycoprotein. Antiproliferative activity was probably caused by the compounds binding to the colchicines site of tubulin polymerization and disrupting microtubule dynamics. Moreover, the most active compound 3e induced apoptosis through the activation of caspase-2, -3 and -8, but 3e did not cause mitochondrial depolarization. PMID:23117171

  7. 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

  8. Preparation of monomeric (Me[sub 5]C[sub 5])[sub 2]VO and (Me[sub 5]C[sub 5])[sub 2]Ti(O)(L) and their decomposition to (Me[sub 5]C[sub 5])[sub 4]M[sub 4]([mu]-O)[sub 6

    SciTech Connect

    Smith, M.R. III; Matsunaga, P.T.; Andersen, R.A. )

    1993-07-28

    Nitrous oxide is a convenient source of oxygen atoms for the synthesis of oxometallocenes (and the products derived there from) as well as for the insertion of oxygen into metal-hydrogen or -carbon bonds. In this communication we show that (Me[sub 5]C[sub 5])[sub 2]VO and (Me[sub 5]C[sub 5])[sub 2]-Ti(O)(L), where L is pyridine or a substituted pyridine, can be isolated in reactions between nitrous oxide and the metallocenes and that they decompose to the known tetranuclear materials (Me[sub 5]C[sub 5])[sub 4]V[sub 4]([mu]-O)[sub 6] and (Me[sub 5]C[sub 5])[sub 4]([mu]-O)[sub 6]. 18 refs., 2 figs.

  9. Synthesis, structural, optical and thermal studies on 3,5-diethyl-2, 6-di (4-methoxyphenyl)-4-oxopiperidinium chloride

    NASA Astrophysics Data System (ADS)

    Yuvaraj, V.; Jauhar, RO. MU.; NizamMohideen, M.; Rajarajan, G.; Arockiadoss, M.; Savithiri, S.; Murugakoothan, P.

    2016-11-01

    A new organic compound 3, 5-diethyl-2, 6-di(4-methoxyphenyl)-4-oxopiperidinium chloride (DMOC) was synthesized and its crystals were grown from an ethanolic solution adopting slow evaporation solution growth technique. The structure of the grown crystal was analyzed by single crystal X-ray diffraction study. The compound crystallizes in the orthorhombic system with space group Pnma. 1H and 13C Fourier transform nuclear magnetic resonance spectra of DMOC were recorded to elucidate its molecular structure. UV-vis-NIR spectral study showed that the grown crystal is transparent in the entire visible region. The thermal stability of DMOC was studied by thermogravimetric and differential thermal (TG-DTA) analyses.

  10. Crystal structure of 4′-{[4-(2,2′:6′,2′′-terpyrid­yl-4′-yl)phen­yl]ethyn­yl}biphenyl-4-yl (2,2,5,5-tetra­methyl-1-oxyl-3-pyrrolin-3-yl)formate benzene 2.5-solvate

    PubMed Central

    Meyer, Andreas; Schnakenburg, Gregor; Schiemann, Olav

    2015-01-01

    The title compound, C44H35N4O3·2.5C6H6 (1), consists of a terpyridine and a N-oxylpyrroline-3-formate group separated by an aromatic spacer, viz. 4-(phenyl­ethyn­yl)-1,1′-biphenyl. It crystallized in the triclinic space group P-1 with two and a half benzene solvate mol­ecules (one benzene mol­ecule is located about an inversion center), while the di­chloro­methane solvate (2) of the same mol­ecule [Ackermann et al. (2015 ▸). Chem. Commun. 51, 5257–5260] crystallized in the tetra­gonal space group P42/n, with considerable disorder in the mol­ecule. In (1), the terpyridine (terpy) group assumes an all-trans conformation typical for terpyridines. It is essentially planar with the two outer pyridine rings (B and C) inclined to the central pyridine ring (A) by 8.70 (15) and 14.55 (14)°, respectively. The planes of the aromatic spacer (D, E and F) are nearly coplanar with dihedral angles D/E, D/F and E/F being 3.42 (15), 5.80 (15) and 4.00 (16)°, respectively. It is twisted with respect to the terpy group with, for example, dihedral angle A/D being 24.48 (14)°. The mean plane of the N-oxylpyrroline is almost normal to the biphenyl ring F, making a dihedral angle of 86.57 (16)°, and it is inclined to pyridine ring A by 72.61 (15)°. The intra­molecular separation between the O atom of the nitroxyl group and the N atom of the central pyridine ring of the terpyridine group is 25.044 (3) Å. In the crystal, mol­ecules are linked by pairs of C—H⋯O hydrogen bonds, forming inversion dimers. The dimers stack along the c axis forming columns. Within and between the columns, the spaces are occupied by benzene mol­ecules. The shortest oxygen–oxygen separation between nitroxyl groups is 4.004 (4) Å. The details of the title compound are compared with those of the di­chloro­methane solvate (2) and with the structure of a related mol­ecule, 4′-{4-[(2,2,5,5-tetra­methyl-N-oxyl-3-pyrrolin-3-yl)ethyn­yl]phen­yl}-2,2′:6′,2

  11. Mass spectra of the 2,4-pentadiynylidyne (C5H; X2[Pi]) and 2,4-pentadiynyl-1 (n-C5H3; X2B1) radicals

    NASA Astrophysics Data System (ADS)

    Gu, Xibin; Guo, Ying; Kaiser, Ralf I.

    2007-03-01

    We employed the crossed molecular beams method to synthesize the 2,4-pentadiynylidyne, C5H (X2[Pi]), and the 2,4-pentadiynyl-1, n-C5H3(X2B1), radicals in situ under single collision conditions via the reactions of tricarbon molecules with acetylene and ethylene, respectively. Time-of-flight spectra of the radicals were recorded at the center-of-mass angles at various mass-to-charge ratios from m/z = 63 (C5H3+) to m/z = 36 (C3+). Integrating these time-of-flight spectra and normalizing them to the most intense peak, intensity ratios of I(m/z = 61):I(m/z = 60):I(m/z = 49):I(m/z = 48):I(m/z = 37):I(m/z = 36) = 0.49 ± 0.04:0.27 ± 0.03:1:0.15 ± 0.02:0.32 ± 0.03:0.11 ± 0.04 can be extracted for the 2,4-pentadiynylidyne radical. In case of the 2,4-pentadiynyl-1 molecule, we find intensity ratios of I(m/z = 63):I(m/z = 62):I(m/z = 61):I(m/z = 60):I(m/z = 51):I(m/z = 50):I(m/z = 49):I(m/z = 48):I(m/z = 39):I(m/z = 38):I(m/z = 37):I(m/z = 36) = 0.39 ± 0.04:0.50 ± 0.05:0.32 ± 0.03:0.10 ± 0.03:0.03 ± 0.01:1.0:0.24 ± 0.02:0.02 ± 0.01:0.24 ± 0.03:0.65 ± 0.05:0.57 ± 0.05:0.36 ± 0.03 at an electron impact energy of 70 eV. The absolute ionization cross sections of the 2,4-pentadiynylidyne and 2,4-pentadiynyl radicals were estimated to be 8.6 ± 1.7 × 10-16 cm2 and 9.7 ± 1.9 × 10-16 cm2, respectively. Our data can be employed in future space missions to detect the C5H and C5H3 radicals - crucial reaction intermediates in the formation of polycyclic aromatic hydrocarbon molecules - in the atmospheres of hydrocarbon rich planets (Jupiter, Saturn, Uranus, Neptune, Pluto) and their moons (Titan) and also in combustion flames via mass spectrometry coupled with matrix interval arithmetic.

  12. Synthesis and crystal structure of [UO{sub 2}CrO{sub 4}(C{sub 5}NH{sub 5}COO){sub 2}(H{sub 2}O)]{center_dot}2H{sub 2}O

    SciTech Connect

    Serezhkina, L. B.; Vologzhanina, A. V.; Novikov, S. A.; Korlyukov, A. A.; Serezhkin, V. N.

    2011-03-15

    Crystals of UO{sub 2}CrO{sub 4}(C{sub 5}NH{sub 5}COO){sub 2}(H{sub 2}O)] {center_dot} 2H{sub 2}O are synthesized and their structure is studied by X-ray diffraction. The compound crystallizes in the triclinic crystal system. The unit cell parameters are as follows: a = 7.0834(10) Angstrom-Sign , b = 10.6358(14) Angstrom-Sign , c = 12.9539(17) Angstrom-Sign , {alpha} = 75.096(2) Degree-Sign , {beta} = 74.490(2) Degree-Sign , and {gamma} = 80.657(2) Degree-Sign ; V = 904.1(2) Angstrom-Sign {sup 3}, space group P1-bar, Z = 2, and R = 0.026. The structure is built of [UO{sub 2}CrO{sub 4}(C{sub 5}NH{sub 5}COO){sub 2}(H{sub 2}O)]{sub 2} centrosymmetric dimers, which are linked into a framework by a system of hydrogen bonds involving inner-sphere and outer-sphere water molecules. The coordination number of the U(VI) atom is seven, and the coordination polyhedron is a pentagonal bipyramid with the oxygen atoms of the uranyl group, two chromate groups, two molecules of isonicotinic acid, and a water molecule at the vertices. The crystal chemical formula of the [UO{sub 2}CrO{sub 4}(C{sub 5}NH{sub 5}COO){sub 2}(H{sub 2}O)]{sub 2} dimer is represented as AB{sup 2}M{sub 3}{sup 1}, where AB{sup 2}M{sub 3}{sup 1}, where A = UO{sub 2}{sup 2+}, B{sup 2} = CrO{sub 4}{sup 2-}, and M{sup 1} = = C{sub 5}NH{sub 4}COOH and H{sub 2}O.

  13. 2,8-Diazaspiro[4.5]decan-8-yl)pyrimidin-4-amine potent CCR4 antagonists capable of inducing receptor endocytosis.

    PubMed

    Shukla, Lena; Ajram, Laura A; Begg, Malcolm; Evans, Brian; Graves, Rebecca H; Hodgson, Simon T; Lynn, Sean M; Miah, Afjal H; Percy, Jonathan M; Procopiou, Panayiotis A; Richards, Stephen A; Slack, Robert J

    2016-06-10

    A number of potent 2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-4-amine CCR4 antagonists binding to the extracellular allosteric site were synthesised. (R)-N-(2,4-Dichlorobenzyl)-2-(2-(pyrrolidin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl)pyrimidin-4-amine (R)-(18a) has high affinity in both the [(125)I]-TARC binding assay with a pKi of 8.8, and the [(35)S]-GTPγS functional assay with a pIC50 of 8.1, and high activity in the human whole blood actin polymerisation assay (pA2 = 6.7). The most potent antagonists were also investigated for their ability to induce endocytosis of CCR4 and were found to internalise about 60% of the cell surface receptors, a property which is not commonly shared by small molecule antagonists of chemokine receptors. PMID:26991939

  14. Deployment and Performance Characteristics of 5-Foot Diameter (1.5m) Attached Inflatable Decelerators from Mach Numbers 2.2-4.4

    NASA Technical Reports Server (NTRS)

    Bohon, Herman L.; Miserentino, Robert

    1970-01-01

    Deployment characteristics and steady-state performance data were obtained over the Mach number range from 2.2 to 4.4 and at angles of attack from 0 degrees to l0 degrees. All attached inflatable decelerator (AID) models deployed successfully and exhibited flutter-free performance after deployment. Shock loads commonly associated with inflation of parachutes during deployment were not experienced. Force and moment data and ram-air pressure data were obtained throughout the Mach number range and at angles of attack from 0 degrees to l0 degrees. The high drag coefficient of 1.14 was in good agreement with the value predicted by the theory used in the design and indicated other AID shapes may be designed on a rational basis with a high degree of confidence.

  15. Structure and high-pressure behavior of 2,5-di-(4-aminophenyl)-1,3,4-oxadiazole

    NASA Astrophysics Data System (ADS)

    Franco, Olga; Orgzall, Ingo; Reck, Günter; Stockhause, Sabine; Schulz, Burkhard

    2005-06-01

    The crystalline structures of two modifications of a compound containing the oxadiazole ring, 2,5-di-(4-aminophenyl)-1,3,4-oxadiazole (DAPO) were determined. One of these modifications contains water molecules in the crystal structure, which is observed for the first time for an oxadiazole crystal. Both crystals show an orthorhombic structure. The water free modification, DAPO I, belongs to the space group Pbca (61) and has the lattice parameters: a=13.461(5), b=7.937(3) and c=22.816(8) Å (CCDC 246608). The water containing pseudo-polymorph, DAPO II, has the space group Cmcm (63) and the lattice parameters: a=16.330(5), b=12.307(2) and c=6.9978(14) Å (CCDC 246609). To gain information on the inter molecular interactions within the crystals, X-ray experiments under compression at ambient temperature and under heating at vacuum conditions were performed. Neither DAPO I nor DAPO II undergo phase transitions in the ressure range up to 5 GPa, as could be concluded from X-ray and Raman experiments. X-ray and calorimetric studies indicate that DAPO II dehydrates into DAPO I under increasing temperature. Structural considerations suggest a two-stage process. The compression behavior of both substances is well described by the Murnaghan equation of state (MEOS) and the values of the bulk modulus and its pressure derivative are determined for these crystals. Additionally, in the case of DAPO I, also the thermal expansion coefficient α0 was measured.

  16. 2-Aminoethoxydiphenyl borate, a inositol 1,4,5-triphosphate receptor inhibitor, prevents atrial fibrillation.

    PubMed

    Xiao, Junjie; Liang, Dandan; Zhao, Hong; Liu, Ying; Zhang, Hong; Lu, Xiaowei; Liu, Yi; Li, Jun; Peng, Luying; Chen, Yi-Han

    2010-07-01

    The expression of the inositol 1,4,5-triphosphate receptor (IP3R) is upregulated and the function of IP3R also increases during atrial fibrillation (AF). 2-Aminoethoxydiphenyl borate (2-APB) is a membrane-permeable inhibitor of IP3R. However, the effect of 2-APB on AF is unknown. The aim of the present study is to explore the effects of 2-APB on AF. In vitro rabbit heart models of ischemia-, stretch- and cholinergic agitation-induced AF were developed. Fura-2-acetoxymethyl (Fura-2-AM) and Mg2+-Fura-2-AM were used to monitor alterations of intracellular Ca2+ and ATP, respectively, in HL-1 cells, an atrial muscle cell line, under chemical ischemia or cholinergic agitation. The results showed that inhibition of IP3R significantly reduced the incidence and its probability of being sustained in all three types of AF. IP3R inhibition ameliorated the cytoplasmic Ca2+ overload and energy compromise resulting from chemical ischemia or cholinergic agitation. Thus, IP3R inhibition may be a novel target for AF treatment, and IP3R may be an important molecule in the context of different kinds of AF. PMID:20472714

  17. Positioning accuracy assessment for the 4GEO/5IGSO/2MEO constellation of COMPASS

    NASA Astrophysics Data System (ADS)

    Zhou, ShanShi; Cao, YueLing; Zhou, JianHua; Hu, XiaoGong; Tang, ChengPan; Liu, Li; Guo, Rui; He, Feng; Chen, JunPing; Wu, Bin

    2012-12-01

    Determined to become a new member of the well-established GNSS family, COMPASS (or BeiDou-2) is developing its capabilities to provide high accuracy positioning services. Two positioning modes are investigated in this study to assess the positioning accuracy of COMPASS' 4GEO/5IGSO/2MEO constellation. Precise Point Positioning (PPP) for geodetic users and real-time positioning for common navigation users are utilized. To evaluate PPP accuracy, coordinate time series repeatability and discrepancies with GPS' precise positioning are computed. Experiments show that COMPASS PPP repeatability for the east, north and up components of a receiver within mainland China is better than 2 cm, 2 cm and 5 cm, respectively. Apparent systematic offsets of several centimeters exist between COMPASS precise positioning and GPS precise positioning, indicating errors remaining in the treatments of COMPASS measurement and dynamic models and reference frame differences existing between two systems. For common positioning users, COMPASS provides both open and authorized services with rapid differential corrections and integrity information available to authorized users. Our assessment shows that in open service positioning accuracy of dual-frequency and single-frequency users is about 5 m and 6 m (RMS), respectively, which may be improved to about 3 m and 4 m (RMS) with the addition of differential corrections. Less accurate Signal In Space User Ranging Error (SIS URE) and Geometric Dilution of Precision (GDOP) contribute to the relatively inferior accuracy of COMPASS as compared to GPS. Since the deployment of the remaining 1 GEO and 2 MEO is not able to significantly improve GDOP, the performance gap could only be overcome either by the use of differential corrections or improvement of the SIS URE, or both.

  18. Benzo[1,2-c;4,5-c‧]Bis[1,2,5]Thiadiazole in Organic Optoelectronics: A Mini-Review

    NASA Astrophysics Data System (ADS)

    Tam, Teck Lip Dexter; Wu, Jishan

    2015-09-01

    In this paper, organic optoelectronic research activities in the field of benzo[1,2-c;4,5-c‧]bis[1,2,5]thiadiazole (BBT)-based materials are reviewed. Synthetic pathways to the BBT core and its computational studies are described. Collective observations from separate reports suggest open-shell biradical nature of BBT-based materials. Future research directions for these materials are also described.

  19. Behavioral and developmental effects in rats following in utero exposure to 2,4-D/2,4,5-t mixture.

    PubMed

    Mohammad, F K; St Omer, V E

    1986-01-01

    Groups (G) of pregnant rats were gavaged with 1:1, 2,4-D/2, 4, 5-T mixture at 0 (GO), 50 (G50), 100 (G100) and 125 (G125) mg/day on gestational days 6 to 15. G100 and G125 dams gained significantly less weight during pregnancy and delivered fewer offspring than control. Gestational lengths, neonatal sex ratios, birth weights, and physical appearance at birth were unaffected by treatments. On postnatal day (PND) 1, G125 mortality was significantly increased. Except for a significant weight reduction in G125 on PND60, postnatal growth and maturation were unaffected by treatments. 2,4-D/2, 4, 5-T significantly delayed male and female surface righting (PND2-5), and negative geotaxis at 45 degrees angle (PND15-17) in all groups; olfactory discrimination (PND9-11), and negative geotaxis at 25 degrees (PND7-11) in G100 and G125. On PND9 negative geotaxis at 25 degrees were significantly delayed in G50 females. d-Amphetamine challenges significantly increased running wheel activity of G125 males on PND22 and 23. 2,4-D/2,4,5-T was behaviorally teratogenic at all dosage levels. PMID:3785517

  20. Synthesis, anti-inflammatory, analgesic and COX-1/2 inhibition activities of anilides based on 5,5-diphenylimidazolidine-2,4-dione scaffold: Molecular docking studies.

    PubMed

    Abdel-Aziz, Alaa A-M; El-Azab, Adel S; Abou-Zeid, Laila A; ElTahir, Kamal Eldin H; Abdel-Aziz, Naglaa I; Ayyad, Rezk R; Al-Obaid, Abdulrahman M

    2016-06-10

    The design, synthesis and pharmacological activities of a group of 5,5-diphenylimidazolidine-2,4-dione bearing anilide, phenacyl and benzylidene fragments 2-27 were reported. The prepared 5,5-diphenylimidazolidine-2,4-dione derivatives were evaluated in vivo for anti-inflammatory, analgesic activities and in vitro for COX-1/2 inhibition assay. Among the tested compounds, derivatives 5, 9, 10, 13, and 14 showed significant and potent anti-inflammatory and analgesic activities almost equivalent to reference drug celecoxib. In COX-1/2 inhibition assay, compounds 5, 9, 10 and 14 showed high COX-2 inhibitory activity (IC50 = 0.70 μM, 0.44 μM, 0.61 μM and 0.41 μM; respectively) and selectivity index (SI) range of 142-243 comparable to celecoxib [COX-2 (SI) > 333]. These potent COX-2 inhibitors 9, 10, 13, and 14 were docked into the active site pocket of COX-2 to explore the binding mode and possible interactions of these ligands. PMID:26999325

  1. Synoptic analyses, 5-, 2-, and 0.4-millibar surfaces for July 1974 through June 1976

    NASA Technical Reports Server (NTRS)

    1978-01-01

    Meteorological rocketsonde and satellite radiance data were employed for analyses of a continuing series of high altitude constant pressure charts. The methods of processing, the various types of data utilized and the analysis procedure are described. Broad-scale analyses of temperature and geopotential height for the Northern Hemisphere 5, 2, and 0.4 mb surfaces are presented for each week of the period July 1974 through June 1976. Brief discussions of the variations of the temperature and height fields throughout the two year period are also given.

  2. 4-bromo-2,5-dimethoxyamphetamine: psychoactivity, toxic effects and analytical methods.

    PubMed

    Delliou, D

    1983-01-01

    4-bromo-2,5-dimethoxyamphetamine (bromo-DMA) is a drug of special interest in Australia as it is available in forms which are seldom seen elsewhere in the world. Data of interest to the Forensic Chemist is summarized. The psychoactivity of bromo-DMA is discussed and a number of case histories involving higher doses are related. A description of dosage forms has been included and variations in drug concentration is discussed. Chemical properties and various methods of quantitative and qualitative analysis, including the use of high performance liquid chromatography, mass spectrometry and infra-red spectroscopy are listed. PMID:6873782

  3. Surface Sediments in Precooler Ponds 2, 4, and 5: March 2000

    SciTech Connect

    Dunn, D.L.

    2001-01-29

    Pond 2, Pond 4, and Pond 5 are inactive reactor cooling impoundments built in 1961 on the R-Reactor Effluent System in the east-central portion of the Department of Energy's Savannah River Site in Aiken, South Carolina. These precooler ponds are part of the Par Pond cooling water system and are considered part of the Par Pond operable unit. The intent was not to characterize the ponds, but to identify the maximum levels of contamination that could be exposed if the ponds are drained to remove the danger of dam failure.

  4. Photophysics of poly(2,3,4,5,6-pentafluorostyrene) film

    SciTech Connect

    O'Connor, D.B.; Scott, G.W. ); Coulter, D.R.; Miskowski, V.M.; Yavrouian, A. )

    1990-08-09

    The temperature-dependent steady-state emission, emission polarization anisotropy, and fluorescence kinetics of poly(2,3,4,5,6-pentafluorostyrene) film are reported. Two interconverting excited-state conformations of the chromophore have been identified. The fluorescence of the higher energy conformation results from excitation on the red edge of the polymer absorption band at temperatures below 180 K. The energy barrier for conversion of the higher energy conformer to the lower energy conformer is estimated to be E/hc = 27 {plus minus} 7 cm{sup {minus}1}. Electronic energy migration is not evident in this polymer.

  5. Synoptic analyses, 5-, 2-, and 0.4-millibar surfaces, July 1973 - June 1974

    NASA Technical Reports Server (NTRS)

    1976-01-01

    Satellite radiance measurements and data from meteorological rocketsondes were employed to analyze a series of high-altitude constant pressure charts. The methods of processing the various types of data and the analysis procedure used are described. Broad-scale analyses for the Northern Hemisphere 5-, 2-, and 0.4-mb surfaces are presented for each week of the period from September through April, and on a once-per-month basis for July, August, May, and June. A brief discussion of the variations of the temperature and height fields throughout the year is also given.

  6. 5,7-Dimeth­oxy-2-(4-methoxy­phen­yl)-4H-1-benzopyran-4-one methanol solvate monohydrate

    PubMed Central

    Aree, Thammarat; Sabphon, Chalisa; Sawasdee, Pattara

    2009-01-01

    In the title compound (alternatively called 4′,5,7-trimethoxy­flavone methanol solvate hydrate), C18H16O5·CH3OH·H2O, the flavone mol­ecule is almost planar, the inter­planar angle between the planes of the benzopyran-4-one group and the attached benzene ring being 4.69 (9)°. In the crystal, the flavone mol­ecule makes inter­molecular C—H⋯O hydrogen bonds to adjacent inversion-related flavone mol­ecules, generating R 2 2(8) and R 2 2(14) rings and an infinite ribbon. The inversion-related ribbons are stabilized through the inter­stitial water and methanol mol­ecules via inter­molecular O—H⋯O hydrogen bonds, generating R 4 2(8) and R 2 1(6) rings and C 2 2(4) chains, and are further sustained by π–π inter­actions with an inter­planar spacing of 3.365 (2)Å. PMID:21578297

  7. Oxidation of electrodeposited lead-tin alloys in 5 M H 2SO 4

    NASA Astrophysics Data System (ADS)

    Petersson, I.; Ahlberg, E.

    By electroplating lead-tin alloys on a lightweight substrate material, such as glassy carbon, it is possible to obtain less dense electrodes with good contact between the active material and the substrate. The former is especially important for the lead-acid battery since it has relatively low energy density compared to many other battery systems. In order to obtain higher power densities for applications in, for example, electric or hybrid vehicles, the weight of the battery needs to be minimised. In the present investigation, the oxidation of electrodeposited lead-tin alloys in 5 M H 2SO 4 was studied as a function of tin concentration. The alloys were prepared by electrodeposition and the oxidation behaviour was studied by the means of cyclic voltammetry. Microstructural information on the deposited layer was obtained by scanning electron microscopy (SEM). The experimental results show that electrodeposited lead-tin alloys contain a supersaturated solid solution phase with up to 12 at.% Sn. Oxidation of this phase in 5 M H 2SO 4 leads to the formation of a PbO phase with increased conductivity compared to pure PbO. In addition, the amounts of PbO and PbO 2 decrease with increasing amounts of tin in the alloy and for high tin alloys, where a bulk tin phase is present, no PbO phase is observed.

  8. 4-Hydroxy-2,5-dimethylphenyl-benzophenone: Conformational stability, FT-IR and Raman investigation

    NASA Astrophysics Data System (ADS)

    Viana, Rommel B.; Santos, Evania D. A.; Valencia, Leidy J.; Cavalcante, Rivelino M.; Costa, Edson B.; Moreno-Fuquen, Rodolfo; da Silva, Albérico B. F.

    2013-02-01

    In this paper we have studied the 4-hydroxyl-2,5dimethylphenyl-benzophenone. Also, it was analyzed the vibrational assignment (FT-IR and Raman) in conjunction with computational results. The conformational analysis showed three barrier heights where two are due to the dihedral rotation and the other one is attributed to hydroxyl rotation. While the high dihedral rotational barrier (TS1) is 6.06-7.22 kcal mol-1, the lower one (TS2) is almost three times smaller. The variations with the change of basis set is 5-8% to TS1, and 3-15% in the values predicted to TS2. In the case of OH rotational barrier, the values range from 3.70 to 4.86 kcal mol-1, and it is also observed that this transition state is less sensitive to the change of basis set and to the method. Two isomers was detected due to the changes in the OH rotation with the gap energy lower than 0.7 kcal mol-1, and at this point is seen that semi-empirical methods fail into describe the most stable conformation which may be due to the small energy gap. The enthalpy formation at 0 K and 298 K was 111.71 and 102.20 kcal mol-1, respectively.

  9. 2-Chloro-N-{5-[(4R,5R,10S)-dehydro­abiet-4-yl]-1,3,4-thia­diazol-2-yl}benzamide

    PubMed Central

    Mo, Qijin; Duan, Wengui; Ma, Xianli; Huang, Jianxin; Ma, Zhen

    2011-01-01

    There are two independent mol­ecules in the asymmetric unit of the title compound, C28H32ClN3OS (systematic name: 2-chloro-N-{5-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octa­hydro­phenanthren-1-yl]-1,3,4-thia­diazol-2-yl}benzamide). In each mol­ecule, the cyclo­hexyl ring attached to the thia­diazole fragment adopts a classic chair conformation with two of its two methyl groups in the axial positions. In the crystal, pairs of inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into centrosymmetric dimers, which are further linked via C—H⋯π inter­actions. PMID:21754102

  10. Convergent Synthesis and Biological Evaluation of 2-Amino-4-(3′,4′,5′-trimethoxyphenyl)-5-aryl Thiazoles as Microtubule Targeting Agents

    PubMed Central

    Romagnoli, Romeo; Baraldi, Pier Giovanni; Brancale, Andrea; Ricci, Antonio; Hamel, Ernest; Bortolozzi, Roberta; Basso, Giuseppe; Viola, Giampietro

    2011-01-01

    Combretastatin A-4, a potent tubulin polymerization inhibitor, caused us to synthesize a novel series of 2-amino-4-(3′,4′,5′-trimethoxyphenyl)-5-aryl thiazoles with the goal of evaluating the effects of substituents on the phenyl at the 5-position of the thiazole skeleton on biological activities. An ethoxy group at the para-position produced the most active compound in the series, with IC50 values of 0.03–0.9 nM against five of seven cancer cell lines. The most active compounds retained full activity in multidrug resistant cancer cells and acted through the colchicine site of tubulin. Treated cells were arrested in the G2/M phase of the cell cycle, with cell death proceeding through an apoptotic pathway that was only partially caspase-dependent. Preliminary results suggest that, in addition to cell death by apoptosis, cells were also killed via mitotic catastrophe as an alternative cell death mechanism. PMID:21663319

  11. Synthesis, crystal structure determination and antiproliferative activity of novel 2-amino-4-aryl-4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazoles

    NASA Astrophysics Data System (ADS)

    Hranjec, Marijana; Pavlović, Gordana; Karminski-Zamola, Grace

    2012-01-01

    This manuscript describes the synthesis of novel 2-amino-4-aryl-4,10-dihydro-[1,3,5]triazino[1,2- a]benzimidazoles as hydrochloride salts 4a-n and 5b which were prepared in the reaction of cyclocondensation between 2-guanidinobenzimidazole and versatile heteroaromatic aldehydes. Structures of all prepared compounds have been studied by using 1H and 13C NMR, IR and UV/Vis spectroscopy. The crystal and molecular structure of 4f was determined by X-ray diffraction on single crystals. The molecule of 2-amino-4-(4'-methylphenyl)-4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazole hydrochloride 4f (C 16H 16N 5+·Cl -) exists in the solid state in one of the possible tautomeric forms, being protonated at the one of the nitrogen atoms of the 1,4-dihydrotriazine ring. The molecule is highly delocalized within the 4,10-dihydro[1,3,5]triazino[1,2- a]benzimidazole moiety with the highest deviation from the plane for the methine carbon atom and the protonated nitrogen atom of the 1,4-dihydrotriazine ring. The cations are joined via N-H⋯N hydrogen bonds into R22(8) centrosymmetric dimers. Cation dimers are further connected with Cl - ions via N-H⋯Cl and C-H⋯Cl hydrogen bonds into 2D chains spreading along the b axis. The obtained single-crystal X-ray structure determination unequivocally confirms tautomeric form of the compound present in the solid-state and can represent tantative pattern for other prepared compounds. All prepared compounds were tested on their antiproliferative activity in vitro on several human cancer cell lines. Compound 4m was the most active one (IC 50 ≈ 20 μM), while compounds 4d, 4f, 4k, 4l4m showed moderate, but non-selective, antiproliferative activity with IC 50 25-60 μM.

  12. One-dimensional SrFe12O19/Ni(0.5)Zn(0.5)Fe2O4 composite ferrite nanofibers and enhancement magnetic property.

    PubMed

    Song, Fuzhan; Shen, Xiangqian; Liu, Mingquan; Xiang, Jun

    2011-08-01

    SrFe12O19/Ni(0.5)Zn(0.5)Fe2O4 composite ferrite nanofibers of diameters about 100 nm with mass ratio 1:1 have been prepared by the electrospinning and calcination process. The SrFe12O19/Ni(0.5)Zn(0.5)Fe2O4 composite ferrites are formed after calcined at 700 degrees C for 2 hours. The composite ferrite nanofibers are fabricated from nanosized Ni(0.5)Zn(0.5)Fe2O4 and SrFe12O19 ferrite grains with a uniform phase distribution. The ferrite grain size increases from about 11 to 36 nm for Ni(0.5)Zn(0.5)Fe12O4 and 24 to 56 nm for SrFe12O19 with the calcination temperature increasing from 700 to 1100 degrees C. With the ferrite grain size increasing, the coercivity (Hc) and remanence (Mr) for the SrFe12O19/Ni(0.5)Zn(0.5)Fe2O4 composite ferrite nanofibers initially increase, reaching a maximum value of 118.4 kA/m and 31.5 Am2/kg at the grain size about 40 nm (SrFe12O19) and 24 nm (Ni(0.5)Zn(0.5)Fe2O4) respectively, and then show a reduction tendency with a further increase of the ferrite grain size. The specific saturation magnetization (Msh) of 63.2 Am2/kg for the SrFe12O19/Ni(0.5)Zn(0.5)Fe2O4 composite ferrite nanofibers obtained at 900 degrees C for 2 hours locates between that for the single SrFe12O19 ferrite (48.5 Am2/kg) and the single Ni(0.5)Zn(0.5)Fe2O4 ferrite (69.3 Am2/kg). In particular, the Mr value 31.5 Am2/kg for the SrFe12O19/Ni(0.5)Zn(0.5)Fe2O4 composite ferrite nanofibers is much higher than that for the individual SrFe12O19 (25.9 Am2/kg) and Ni(0.5)Zn(0.5)Fe2O4 ferrite (11.2 Am2/kg). These enhanced magnetic properties for the composite ferrite nanofibers can be attributed to the exchange-coupling interaction in the composite. PMID:22103109

  13. Cyclic four-coordinate boron compounds from 5-amino-1,2,4-triazole and aromatic nitriles

    SciTech Connect

    Dorokhov, V.A.; Amamchyan, A.R.; Bochkareva, M.N.; Teslya, I.A.; Starikova, Z.A.

    1987-07-20

    A new series of cyclic compounds of four coordinate boron- the dialkylboryl-((1,2,4-triazol-5-yl)amidinates) (IX)- has been synthesized from 5-amino-1,2,4-triazole, aromatic nitriles, and trialkylboranes. In the crystalline, dimeric dialkylboryl derivatives of 5-amino-1,2,4-triazole the Alk/sub 2/B groups are bonded to the ring N atoms. The crystalline and molecular structure of dipropylboryl((1,2,4-triazol-5-yl)benzamidinate) (IXa) have been determined by X-ray crystallography.

  14. 6-Hydroxy-1,2,4-triazine-3,5(2H,4H)-dione Derivatives as Novel d-Amino Acid Oxidase Inhibitors

    PubMed Central

    2015-01-01

    A series of 2-substituted 6-hydroxy-1,2,4-triazine-3,5(2H,4H)-dione derivatives were synthesized as inhibitors of d-amino acid oxidase (DAAO). Many compounds in this series were found to be potent DAAO inhibitors, with IC50 values in the double-digit nanomolar range. The 6-hydroxy-1,2,4-triazine-3,5(2H,4H)-dione pharmacophore appears metabolically resistant to O-glucuronidation unlike other structurally related DAAO inhibitors. Among them, 6-hydroxy-2-(naphthalen-1-ylmethyl)-1,2,4-triazine-3,5(2H,4H)-dione 11h was found to be selective over a number of targets and orally available in mice. Furthermore, oral coadministration of d-serine with 11h enhanced the plasma levels of d-serine in mice compared to the oral administration of d-serine alone, demonstrating its ability to serve as a pharmacoenhancer of d-serine. PMID:26309148

  15. Orientational disorder and phase transitions in crystals of (NH4)2NbOF5

    PubMed Central

    Udovenko, Anatoly A.; Laptash, Natalia M.

    2008-01-01

    Ammonium oxopentafluoroniobate, (NH4)2NbOF5, was synthesized in a single-crystal form and the structures of its different phases were determined by X-ray diffraction at three temperatures: phase (I) at 297 K, phase (II) at 233 K and phase (III) at 198 K. The distorted [NbOF5]2− octahedra are of similar geometry in all three structures, with the central atom shifted towards the O atom. The structure of (I) is disordered, with three spatial orientations of the [NbOF5]2− octahedron related by a jump rotation around the pseudo-threefold local axis such that the disorder observed is of a dynamic nature. As the temperature decreases, the compound undergoes two phase transitions. The first is accompanied by full anionic ordering and partial ordering of the ammonium groups (phase II). The structure of (III) is completely ordered. The F and O atoms in the structures investigated were identified via the Nb—X (X = O and F) distances. The crystals of all three phases are twinned. PMID:18799840

  16. 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.

  17. Isothermal sections of the quasi-ternary systems Ag2S(Se)-Ga2S(Se)3-In2S(Se)3 at 820 K and the physical properties of the ternary phases Ga5.5In4.5S15, Ga6In4Se15 and Ga5.5In4.5S15:Er3+, Ga6In4Se15:Er3+

    NASA Astrophysics Data System (ADS)

    Ivashchenko, I. A.; Danyliuk, I. V.; Gulay, L. D.; Halyan, V. V.; Olekseyuk, I. D.

    2016-05-01

    Isothermal sections of the quasi-ternary systems Ag2S(Se)-Ga2S(Se)3-In2S(Se)3 at 820 K were compared. Along the 50 mol% Ag2S(Se), both systems feature continuous solid solutions with the chalcopyrite structure. Along the 17 mol% Ag2S(Se), the interactions at the AgIn5S(Se)8-"AgGa5S(Se)8" sections are different. In the Ag2S-Ga2S3-In2S3 system the existence of the layered phase AgGaxIn5-xS8, 2.25≤x≤2.85, was confirmed (S.G. P63mc). The Ag2Se-Ga2Se3-In2Se3 system features the formation of solid solution (up to 53 mol% Ga2Se3) based on AgIn5Se8 (S.G. P-42m). Crystal structure, atomic coordinates were determined by powder diffraction method for samples from the homogeneity region of AgIn5Se8. Specific conductivities of the crystals Ga6In4Se15 (1.33·10-6 Ω-1 m-1), Ga5.94In3.96Er0.1Se15 (3.17·10-6 Ω-1 m-1), Ga5.5In4.5S15 (7.94·10-6 Ω-1 m-1), Ga5.46In4.47Er0.07S15 (1·10-9 Ω-1 m-1) were measured at room temperature. Optical absorption and photoconductivity spectra were recorded in the range 400-760 nm. The introduction of erbium leads to an increase in the absorption coefficient and to the appearance of absorption bands at 530, 660, 810, 980, 1530 nm.

  18. Design and synthesis of 3,5-disubstituted boron-containing 1,2,4-oxadiazoles as potential combretastatin A-4 (CA-4) analogs

    PubMed Central

    Das, Bhaskar C.; Tang, Xiang-Ying; Rogler, Patrick; Evans, Todd

    2013-01-01

    We have designed and synthesized a small library of 3,5-disubstituted-1,2,4-oxadiazole containing combretastatin A-4 (CA-4) analogs. Our objective is to increase the efficacy of the CA-4 as an anti-tubulin and antimitotic agent by substituting the cis-alkene bond with one of its bioisosteres, the 1,2,4-oxadiazole ring. We also modified the substituents attached to both of the phenyl rings (ring A and B in Fig. 1) of CA-4 for the purpose of diversifying our analogs based on SAR. These compounds were synthesized via a coupling reaction between an amidoxime and a carboxylic acid in DMF solvent, with HOBt as a base, and utilizing EDCI as a coupling reagent. Using this protocol, we synthesized a small library of 10 compounds with moderate to good yields. A detailed biological study is currently undergoing in our laboratory to evaluate the activity of these compounds. PMID:24039307

  19. 3,5,7-Trimeth­oxy-2-(4-methoxy­phen­yl)-4H-1-benzopyran-4-one

    PubMed Central

    Aree, Thammarat; Sawasdee, Pattara

    2009-01-01

    In the title compound, C19H18O6, also known as 3,4′,5,7-tetra­methoxy­flavone, the dihedral angle between the benzopyran-4-one group and the attached benzene ring is 11.23 (8)°. An intra­molecular C—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked into a two-dimensional network parallel to (01) by inter­molecular C—H⋯O hydrogen bonds, which generate R 4 4(20), R 4 4(12) and R 2 2(14) ring motifs. Adjacent networks interact by π–π inter­actions between the pyran ring and its methoxy­phenyl substituent [centroid–centroid distance = 3.5267 (8) Å]. PMID:21578306

  20. Copper(I)/Ligand-Catalyzed 5-endo Radical Cyclization-Aromatization of 2,2,2-Trichloroethyl Vinyl Ethers: Synthesis of 2,3-Difunctionalized 4-Chlorofurans.

    PubMed

    Ram, Ram N; Gupta, Dharmendra Kumar; Soni, Vineet Kumar

    2016-02-19

    Copper(I)/ligand-catalyzed one pot synthesis of highly substituted 2,3-difunctionalized-4-chlorofurans has been reported. The reaction proceeds via a Cu(I)-catalyzed regioselective 5-endo-trig radical cyclization of 2,2,2-trichloroethyl vinyl ethers followed by the base-promoted dehydrochlorination. The success of the kinetically disfavored 5-endo cyclization was attributed to the formation of captodatively stabilized radical intermediate in the cyclization step and relatively high reaction temperature. Synthetic application of this protocol was also demonstrated in the preparation of alkyl and aryl substituted 4-chlorofuranonapthoquinones. PMID:26796068

  1. 40 CFR 721.9750 - 2-Chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2-Chloro-4,6-bis(substituted)-1,3,5... New Uses for Specific Chemical Substances § 721.9750 2-Chloro-4,6-bis(substituted)-1,3,5-triazine... identified generically as 2-chloro-4,6-bis(substituted)-1,3,5-triazine, dihydrochloride (PMN P-91-659)...

  2. 3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX) and mutagenic activity in Massachusetts drinking water.

    PubMed

    Wright, J Michael; Schwartz, Joel; Vartiainen, Terttu; Mäki-Paakkanen, Jorma; Altshul, Larisa; Harrington, Joseph J; Dockery, Douglas W

    2002-02-01

    There is limited information on the prevalence of the potent mutagen 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone (MX) in U.S. water supplies. We measured MX concentrations and mutagenic activity in tap water samples from 36 surface water systems throughout Massachusetts. We found MX levels much higher (up to 80 ng/L) than previously reported in the United States. We also evaluated the role of water treatment on mutagenic activity and disinfection by-product formation. After adjusting for other covariates, chloramination and filtration were the most important treatment options for reducing mutagenic activity and disinfection by-product formation. Multiple chlorine application (before and after filtration) was associated with increased mutagenicity. Chlorine dose, pH, and total organic carbon were also associated with mutagenicity, MX, and total trihalomethane (TTHM) concentration. Seasonal variation was evident for MX and mutagenic activity, with higher levels occurring in the spring compared to the fall. In contrast, TTHM concentrations were greater in the fall. PMID:11836144

  3. 2,4,5-Triphenyl-1-(prop-2-en-1-yl)-1H-imidazole.

    PubMed

    Akkurt, Mehmet; Mohamed, Shaaban K; Marzouk, Adel A E; Abbasov, V M; Santoyo-Gonzalez, Francisco

    2013-06-01

    In the title compound, C24H20N2, one of the ring C atoms and one of the ring N atoms are disordered over two sets of sites in a 0.615 (3):0.385 (3) ratio. The two parts of the disordered imidazole ring adopt an envelope conformation, with the undisordered ring N atom as the flap, displaced by -0.118 (6) and 0.226 (7) Å, respectively, in the two disorder components from the plane through the other ring atoms. The crystal structure features C-H⋯N hydrogen bonds and C-H⋯π inter-actions, which lead to the formation of infinite chains along [010]. PMID:23795140

  4. Li4Ge2B as a new derivative of the Mo2B5 and Li5Sn2 structure types.

    PubMed

    Pavlyuk, Volodymyr; Ciesielski, Wojciech; Rozdzynska-Kielbik, Beata; Dmytriv, Grygoriy; Ehrenberg, Helmut

    2016-07-01

    Binary and multicomponent intermetallic compounds based on lithium and p-elements of Groups III-V of the Periodic Table are useful as modern electrode materials in lithium-ion batteries. However, the interactions between the components in the Li-Ge-B ternary system have not been reported. The structure of tetralithium digermanium boride, Li4Ge2B, exhibits a new structure type, in the noncentrosymmetric space group R3m, in which all the Li, Ge and B atoms occupy sites with 3m symmetry. The title structure is closely related to the Mo2B5 and Li5Sn2 structure types, which crystallize in the centrosymmetric space group R-3m. All the atoms in the title structure are coordinated by rhombic dodecahedra (coordination number = 14), similar to the atoms in related structures. According to electronic structure calculations using the tight-binding-linear muffin-tin orbital-atomic spheres approximation (TB-LMTO-ASA) method, strong covalent Ge-Ge and Ge-B interactions were established. PMID:27377278

  5. N,N-Diethyl-anilinium 5-(2,4-dinitro-phen-yl)-2,6-dioxo-1,2,3,6-tetra-hydro-pyrimidin-4-olate.

    PubMed

    Kalaivani, Doraisamyraja; Mangaiyarkarasi, Govindan

    2013-01-01

    The asymmetric unit of the title mol-ecular salt, C10H16N(+)·C10H5N4O7(-) (trivial name: N,N-diethyl-anilinium 2,4-dinitro-phenyl-barbiturate), comprises two anion-cation units. In the anions, the dinitro-phenyl ring and the mean plane of the barbiturate ring [planar to within 0.011 (2) and 0.023 (2) Å in the two anions] are inclined to one another by 41.47 (9) and 45.12 (9)°. In the crystal, the anions are linked via strong N-H⋯O hydrogen bonds, forming chains propagating along [10-1]. Within the chains, adjacent inversion-related anionic barbiturate entities are joined through R2(2)(8) ring motifs. The cations are linked to the chains via N-H⋯O hydrogen bonds. The chains are linked via a number of C-H⋯O inter-actions, forming a three-dimensional structure. PMID:23476417

  6. 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.

  7. 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.

  8. Human health effects of 2,4,5-T and its toxic contaminants.

    PubMed

    Suskind, R R; Hertzberg, V S

    1984-05-11

    A clinical epidemiologic study was conducted to determine the long-term health effects of workplace exposure to the process of manufacturing the herbicide (2,4,5-trichlorophenoxy)acetic acid including contaminants such as 2,3,7,8-tetrachlorodibenzo-rho-dioxin. The population consisted of two cohorts: 204 clearly exposed and 163 not exposed. Among the exposed, clinical evidence of chloracne persisted in 55.7%. None of the not exposed experienced chloracne development. An association was found between the persistence of chloracne and the presence and severity of actinic elastosis of the skin. There is an association between exposure and the history of gastrointestinal tract ulcer. Pulmonary function values among those who were exposed and who currently smoked were lower than those who were not exposed and who currently smoked. The data assembled in the study indicate no evidence of increased risk for cardiovascular disease, hepatic disease, renal damage, or central or peripheral nervous system problems. PMID:6231388

  9. Preliminary toxicology study of 3,6-diamino-1,2,4,5-tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The calculated acute oral LD 30/50 (lethal dose for 50% of the animals occurring within 30 days after compound administration) value for 3,6-diamino-1,2,4,5-tetrazine (DATZ) was 863 mg/kg in rats. According to classical guidelines, DATZ would be considered slightly to moderately toxic for rats. The calculated acute oral LD {sub 30/50} value was 2,288 mg/kg in mice and would be considered slightly to moderately toxic for mice. Skin application studies using rabbits demonstrated DATZ to be a nonirritant. The eye study using rabbits disclosed DATZ to be a very mild irritant. The sensitization study using guinea pigs did not show DATZ to have potential sensitizing properties.

  10. Preliminary toxicology study of 3,6-diamino-1,2,4,5-tetrazine

    SciTech Connect

    London, J.E.

    1993-03-01

    The calculated acute oral LD 30/50 (lethal dose for 50% of the animals occurring within 30 days after compound administration) value for 3,6-diamino-1,2,4,5-tetrazine (DATZ) was 863 mg/kg in rats. According to classical guidelines, DATZ would be considered slightly to moderately toxic for rats. The calculated acute oral LD [sub 30/50] value was 2,288 mg/kg in mice and would be considered slightly to moderately toxic for mice. Skin application studies using rabbits demonstrated DATZ to be a nonirritant. The eye study using rabbits disclosed DATZ to be a very mild irritant. The sensitization study using guinea pigs did not show DATZ to have potential sensitizing properties.

  11. Comparison of conventional and synchrotron X-ray structure determinations of the adduct 1,2,4,5-tetrahydroxybenzene-2,5-dihydroxy-1,4-benzoquinone (1/1) and a conventional X-ray structure determination of 1,2,4,5-tetrahydroxybenzene monohydrate.

    PubMed

    Jene, P G; Pernin, C G; Ibers, J A

    2001-06-01

    The X-ray structure of 1,2,4,5-tetrahydroxybenzene (benzene-1,2,4,5-tetrol) monohydrate, C6H6O4*H2O, (I), reveals columns of 1,2,4,5-tetrahydroxybenzene parallel to the b axis that are separated by 3.364 (12) and 3.453 (11) A. Molecules in adjacent columns are tilted relative to each other by 27.78 (8) degrees. Water molecules fill the channels between the columns and are involved in hydrogen-bonding interactions with the 1,2,4,5-tetrahydroxybenzene molecules. The crystal structure of the adduct 1,2,4,5-tetrahydroxybenzene-2,5-dihydroxy-1,4-benzoquinone (1/1), C6H6O4*C6H4O4, (II), reveals alternating molecules of 1,2,4,5-tetrahydroxybenzene and 2,5-dihydroxy-1,4-benzoquinone (both lying on inversion centers), and a zigzag hydrogen-bonded network connecting molecules in three dimensions. For compound (II), the conventional X-ray determination, (IIa), is in very good agreement with the synchrotron X-ray determination, (IIb). When differences in data collection temperatures are taken into account, even the displacement parameters are in very good agreement. PMID:11408688

  12. Conformational search, spectral analysis and electronic properties of 5-(4-Pyridinyl)-1,3,4-thiadiazol-2-amine

    NASA Astrophysics Data System (ADS)

    Shukla, Vikas K.; Al-Alshaikh, Monirah A.; El-Emam, Ali A.; Sachan, Alok K.; Srivastava, Ruchi; Prasad, Onkar; Sinha, Leena

    2016-03-01

    Comprehensive investigation of molecular geometry and electronic structure of 5-(4-Pyridinyl)-1,3,4-thiadiazol-2-amine in ground as well as in the first excited state has been carried out. The stable conformers of the title compound have been determined from the 3D potential energy scan by varying selected dihedral angles, responsible for conformational flexibility. As the energy difference between the conformers was very small, the relative stability has been confirmed at potentially high-level G2MP2 method. The most stable structure was optimized with B3LYP and M06-2X functional using polarized triple-zeta 6-311++G(d,p), to obtain the ground state structure and calculation of vibrational wavenumbers. Experimental FT-IR and FT-Raman spectra were compared with theoretical spectral data. Dipole moment, polarizability, first static hyperpolarizability and molecular electrostatic potential surface map have been calculated to get a better insight of the properties of title molecule. Frequency-dependent first hyperpolarizability β(-2ω;ω,ω) has also been evaluated to gauge the non-linear optical behavior of the title compound. Natural bond orbital (NBO) analysis has been done to study the stability of the compound arising from charge delocalization. UV-Vis spectrum, possible solvent-solute interaction and electronic properties such as frontier orbitals, band gap energies have been calculated by TD-DFT approach. 1H nuclear magnetic resonance chemical shifts of the title compound were calculated using the Gauge-Including Atomic Orbital (GIAO) method and compared with experimental data.

  13. Thermodynamics of lanthanide and uranyl complexes with tetrahydrofuran-2,3,4,5-tetracarboxylic acid (THFTCA).

    SciTech Connect

    Morss, L. R.; Nash, K. L.; Tennessee Technological Univ.

    2000-01-01

    We present the results of an investigation of the thermochemistry of the complexation of La{sup 3+} Nd{sup 3+}, Eu{sup 3+}, Dy{sup 3+}, Tm{sup 3+}, and UO{sub 2}{sup 2+} by tetrahydrofuran-2,3,4,5-tetracarboxylic acid (THFTCA). This predisposed structural analog to oxydiacetic acid (ODA) has been previously shown both to exhibit greater sensitivity to lanthanide cation radius than complexes with the unconstrained ODA and to form anomalously weak complexes with UO{sub 2}{sup 2+}. Our purpose is to interpret these observations in terms of the balance between enthalpy and entropy contributions to the overall complexation thermodynamics. Enthalpies have been calculated from titration calorimetry experiments both for the protonation of the free ligand and for the formation of selected 1:1 and 1:2 complexes in pH 2-3 acidic media (I = 0.1 M). The complexation entropies for the lanthanide complexes have been calculated using the previously reported stability constants for the MH{sub 2}L{sup +}, MHL, and M(H{sub 2}L){sup 2-}. The stability constants for the uranyl complexes have been determined by potentiometric titration and these values used to calculate the thermodynamic parameters. Complexation enthalpies for the 1:1 lanthanide-THFTCA complexes (MH{sub 2}L{sup +} species) are nearly identical to those of the lanthanide ODA complexes. Therefore, the size-selectivity observed in the lanthanide-THFTCA complexes arises from the complexation entropy. The comparative weakness of the uranyl complexes with THFTCA also is accounted for thermodynamically in the entropy term. Calculations based on an electrostatic model for complexation entropy and molecular mechanics modeling are used to help interpret the experimental results.

  14. The crystal structure of 4'-{4-[(2,2,5,5-tetra-methyl-N-oxyl-3-pyrrolin-3-yl)ethyn-yl]phen-yl}-2,2':6',2''-terpyridine.

    PubMed

    Meyer, Andreas; Wiecek, Jennifer; Schnakenburg, Gregor; Schiemann, Olav

    2015-07-01

    The terpyridine group of the title compound, C31H27N4O, assumes an all-transoid conformation and is essentially planar with the dihedral angles between the mean planes of the central pyridine and the two outer rings amounting to 3.87 (5) and 1.98 (5)°. The pyrroline-N-oxyl group commonly seen in such nitroxyls is found in the title structure and the mean plane of the pyrroline ring subtends a dihedral angle of 88.44 (7)° to the mean plane of the central pyridine ring. The intra-molecular separation between the nitrogen atom of the central pyridine unit of the terpyridine group and the nitroxyl group is 14.120 (2) Å. In the crystal, the mol-ecules are arranged in layers stacked along [001]. Slipped face-to-face π-π inter-actions between the pyridine rings are observed along this direction with the shortest centroid-centroid distances amounting to 3.700 (1) and 3.781 (1) Å. Furthermore, edge-on C-H⋯π inter-actions between the phenyl-ene rings of neighbouring mol-ecules are observed along this direction. A two-dimensional C-H⋯O hydrogen-bonded network is formed within the (010) plane. The shortest O⋯O separation between neighbouring mol-ecules is 5.412 (3) Å. PMID:26279889

  15. An Investigation of the Adsorption Characteristics of 5'ATP and 5'AMP onto the Surface of Caso4 x 2H2O

    NASA Technical Reports Server (NTRS)

    Calderon, J.; Sweeney, M. A.

    1984-01-01

    A model has been proposed in which solid surfaces can act as a site for cataletic activity of condensation reactions for certain biomolecules. From this model, the adsorption characteristics of 5'ATP and 5'AMP onto the surface of CaSO4.2H2O was chosen for study. It has been proven that 5'ATP and 5'AMP do adsorb onto the surface of CaSO4. Studies were then made to determine the dependence of absorption versus time, concentration, ionic strength and pH. It was found that the adsorption of the nucleotides is highly pH dependent, primarily determined by the phosphate acid groups of the nucleic acid molecule. From this investigation, the data obtained is discussed in relation to the model for the prebiotic earth.

  16. The 5f2-->5f16d1 absorption spectrum of Cs2GeF6:U4+ crystals: A quantum chemical and experimental study.

    PubMed

    Ordejón, Belén; Karbowiak, Miroslaw; Seijo, Luis; Barandiarán, Zoila

    2006-08-21

    Single crystals of U(4+)-doped Cs2GeF6 with 1% U4+ concentration have been obtained by the modified Bridgman-Stockbarger method in spite of the large difference in ionic radii between Ge4+ and U4+ in octahedral coordination. Their UV absorption spectrum has been recorded at 7 K, between 190 and 350 nm; it consists of a first broad and intense band peaking at about 38,000 cm(-1) followed by a number of broad bands of lower intensity from 39,000 to 45,000 cm(-1). None of the bands observed shows appreciable fine vibronic structure, so that the energies of experimental electronic origins cannot be deduced and the assignment of the experimental spectrum using empirical methods based on crystal field theory cannot be attempted. Alternatively, the profile of the absorption spectrum has been obtained theoretically using the U-F bond lengths and totally symmetric vibrational frequencies of the ground 5f2 - 1A(1g) and 5f16d(t(2g))1 - iT(1u) excited states, their energy differences, and their corresponding electric dipole transition moments calculated using the relativistic ab initio model potential embedded cluster method. The calculations suggest that the observed bands are associated with the lowest five 5f2 - 1A(1g)-->5f16d(t(2g))1 - iT(1u) (i = 1-5) dipole allowed electronic origins and their vibrational progressions. In particular, the first broad and intense band peaking at about 38,000 cm(-1) can be safely assigned to the 0-0 and 0-1 members of the a(1g) progression of the 5f2 - 1A(1g)-->5f16d(t(2g))1 - 1T(1u) electronic origin. The electronic structure of all the states with main configurational character 5f16d(t(2g))1 has been calculated as well. The results show that the lowest crystal level of this manifold is 5f16d(t(2g))1 - 1E(u) and lies about 6200 cm(-1) above the 5f2 level closest in energy, which amounts to some 11 vibrational quanta. This large energy gap could result in low nonradiative decay and efficient UV emission, which suggest the interest of

  17. Synthesis and Antifungal Activity of Natural Product-Based 6-Alkyl-2,3,4,5-tetrahydropyridines

    PubMed Central

    Dai, Liyan; Jacob, Melissa R.; Khan, Shabana I.; Khan, Ikhlas A.; Clark, Alice M.; Li, Xing-Cong

    2011-01-01

    Seven 6-alkyl-2,3,4,5-tetrahydropyridines (5a–5g) that mimic the natural piperideines that were recently identified in the fire ant venom have been synthesized. Compounds 5c–5g with the C-6 alkyl chain lengths from C14 to C18 showed varying degrees of antifungal activities, with 5e (6-hexadecyl-2,3,4,5-tetrahydropyridine) and 5f (6-heptadecyl-2,3,4,5-tetrahydropyridine) being the most active. Compound 5e exhibited minimum fungicidal concentrations (MFCs) of 3.8, 15.0, 7.5, and 7.5 μg/mL against Cryptococcus neoformans, Candida albicans, Candida glabrata, and Candida krusei, respectively. The antifungal activities of these compounds appear to be associated with the C-6 side chain length. This study represents the first effort to evaluate antifungal activities of synthetic analogs of the newly identified fire ant venom alkaloids. PMID:21905650

  18. Synthesis and pharmacological investigation of novel 4-(2-methylphenyl)-1-substituted-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-ones as new class of H(1)-antihistaminic agents.

    PubMed

    Alagarsamy, V; Rupeshkumar, M; Kavitha, K; Meena, S; Shankar, D; Siddiqui, A A; Rajesh, R

    2008-11-01

    A series of novel 1-substituted-4-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-ones were synthesized by the cyclization of 2-hydrazino-3-(2-methylphenyl)-3H-quinazolin-4-one with various one carbon donors. The starting material 2-hydrazino-3-(2-methylphenyl)-3H-quinazolin-4-one was synthesized from 2-methyl aniline by a novel innovative route. The title compounds were tested for their in vivo H(1)-antihistaminic activity on guinea pigs; all the tested compounds protected the animals from histamine-induced bronchospasm significantly. Compound 1-methyl-4-(2-methylphenyl)-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one (II) emerged as the most active compound of the series and it is more potent (72.45%) when compared to the reference standard chlorpheniramine maleate (71%). Compound II showed negligible sedation (11%) when compared to chlorpheniramine maleate (30%). Hence it could serve as the prototype molecule for further development as a new class of H(1)-antihistaminic agents. PMID:18031870

  19. Dual Effect of Phosphatidyl (4,5)-Bisphosphate PIP2 on Shaker K+ Channels*

    PubMed Central

    Abderemane-Ali, Fayal; Es-Salah-Lamoureux, Zeineb; Delemotte, Lucie; Kasimova, Marina A.; Labro, Alain J.; Snyders, Dirk J.; Fedida, David; Tarek, Mounir; Baró, Isabelle; Loussouarn, Gildas

    2012-01-01

    Phosphatidylinositol (4,5)-bisphosphate (PIP2) is a phospholipid of the plasma membrane that has been shown to be a key regulator of several ion channels. Functional studies and more recently structural studies of Kir channels have revealed the major impact of PIP2 on the open state stabilization. A similar effect of PIP2 on the delayed rectifiers Kv7.1 and Kv11.1, two voltage-gated K+ channels, has been suggested, but the molecular mechanism remains elusive and nothing is known on PIP2 effect on other Kv such as those of the Shaker family. By combining giant-patch ionic and gating current recordings in COS-7 cells, and voltage-clamp fluorimetry in Xenopus oocytes, both heterologously expressing the voltage-dependent Shaker channel, we show that PIP2 exerts 1) a gain-of-function effect on the maximal current amplitude, consistent with a stabilization of the open state and 2) a loss-of-function effect by positive-shifting the activation voltage dependence, most likely through a direct effect on the voltage sensor movement, as illustrated by molecular dynamics simulations. PMID:22932893

  20. Mixed triorganobismuthines RAr2Bi [Ar = C6F5, 2,4,6-(C6F5)3C6H2] and hypervalent racemic Bi-chiral diorganobismuth(iii) bromides RArBiBr (Ar = C6F5, Mes, Ph) with the ligand R = 2-(Me2NCH2)C6H4. Influences of the organic substituent.

    PubMed

    Olaru, Marian; Nema, Mihai G; Soran, Albert; Breunig, Hans J; Silvestru, Cristian

    2016-06-21

    Triorganobismuthines R(C6F5)2Bi (1) and R[2,4,6-(C6F5)3C6H2]2Bi (2) [R = 2-(Me2NCH2)C6H4] were synthesized by reaction of RBiBr2 with C6F5MgBr and 2,4,6-(C6F5)3C6H2Li, respectively, in a 1 : 2 molar ratio. The Bi-chiral bromides R(C6F5)BiBr (3), R(Mes)BiBr (4), and R(Ph)BiBr (5) were obtained from RBiBr2 and C6F5MgBr, MesMgBr or PhMgBr, or from PhBiBr2 and RLi, in a 1 : 1 molar ratio. The molecular structures of 1-5 were determined by single-crystal X-ray diffraction and are discussed taking into account the chirality of the species. Supramolecular aspects in the solid state are presented. The solution behaviour of the title compounds, including dynamic aspects, are discussed on the basis of multinuclear ((1)H, (13)C, (19)F) NMR spectroscopy. PMID:26918248

  1. 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

  2. Differentiation of 5-hydroxytryptamine2 receptor subtypes using sup 125 I-R-(-)2,5-dimethoxy-4-iodo-phenylisopropylamine and sup 3 H-ketanserin

    SciTech Connect

    McKenna, D.J.; Peroutka, S.J. )

    1989-10-01

    The radioligand binding characteristics of 125I-R-(-)4-iodo-2,5-dimethoxyphenylisopropylamine (125I-R-(-)DOI) and 3H-ketanserin were compared in rat and bovine cortical membranes. In rat cortex, 125I-R-(-)DOI labels a relatively low density of binding sites (Bmax = 2.5 +/- 0.2 pmol/gm tissue) with high affinity (KD = 0.63 +/- 0.09 nM). In bovine cortex, specific binding of 125I-R-(-)DOI represents less than 20% of total binding at radioligand concentrations above 0.6 nM, and, therefore, the data cannot be analyzed adequately by Scatchard transformation. By contrast, 3H-ketanserin displays saturable, specific high-affinity binding in both rat cortex (KD = 1.0 +/- 0.1 nM; Bmax = 11 +/- 0.4 pmol/gm tissue) and bovine cortex (KD = 1.2 +/- 0.2 nM; Bmax = 5.3 +/- 0.4 pmol/gm tissue). Ki values for 30 drugs were determined for 125I-R-(-)DOI-labeled sites in rat cortex and 3H-ketanserin-labeled sites in bovine cortex. 5-Hydroxytryptamine (5-HT) displays 250-fold higher selectivity for the 125I-R-(-)DOI-labeled sites (Ki = 3.0 +/- 0.7 nM) than for the 3H-ketanserin-labeled sites (Ki = 750 +/- 50 nM). Structural congeners of R-(-)DOI display 80- to 160-fold higher affinity for the 125I-R-(-)DOI binding site than for the 3H-ketanserin-labeled binding site. d-LSD and putative 5-HT2 antagonists are approximately equipotent at both sites. Significant correlations were found between drug affinities for 125I-R-(-)DOI-labeled sites in rat cortex and putative 5-HT2A sites labeled previously by 77Br-R-(-)DOB (r = 0.93, p less than 0.01), putative 5-HT2B sites labeled by 3H-ketanserin in bovine cortex (r = 0.63, p less than 0.01), and 5-HT1C binding sites that have been characterized by other investigators (r = 0.78, p less than 0.01). No significant correlations were found between drug affinities for 125I-R-(-)DOI-labeled sites in rat cortex and 5-HT1A, 5-HT1B, 5-HT1D, or 5-HT3 sites, as determined by previous investigators.

  3. Absolute configuration of 2-sec-butyl-4,5-dihydrothiazole in male mouse urine.

    PubMed

    Cavaggioni, Andrea; Mucignat-Caretta, Carla; Zagotto, Giuseppe

    2003-11-01

    The absolute configuration of 2-sec-butyl-4,5-dihydrothiazole (DHT) in urine of adult male mice was determined through chiral trifluoroacetyl derivative capillary chromatography by comparing the retention time with synthetic standards. (S)-DHT was extracted from fresh urine, while neither (R)-DHT nor the racemization of (S)-DHT were detected. We can conclude that DHT in urine possesses the S configuration, although we cannot exclude a minor component in the R configuration. (S)-DHT was then characterized for binding to the complex of major urinary proteins of male mouse urine (MUP) and for a behavioral response, the competitive scent marking behavior (countermarking). The binding constant of (S)-DHT to MUP (determined by competitive displacement) was 8.2 +/- 0.6 microM (mean +/- SD) and was 10.5 +/- 0.6 microM for R-DHT, thus excluding a relevant difference in binding. (S)-DHT modified countermarking in a peculiar way. Male mice were slow in countermarking urinary spots streaked 2 days earlier and on top of which (S)-DHT was added shortly before the test. This response was not seen when adding (S)-DHT to freshly streaked urinary spots or to clean paper. Unlike (S)-DHT, (R)-DHT prompted countermarking rather than delaying it. We can further conclude that (S)-DHT in male mouse urine is an aversive chemosignal for countermarking. PMID:14654447

  4. Versatile coordination modes of bis[5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes in Cu(II) complexes.

    PubMed

    Gusev, Alexey N; Nemec, Ivan; Herchel, Radovan; Bayjyyev, Eziz; Nyshchimenko, Galyna A; Alexandrov, Grigory G; Eremenko, Igor L; Trávníček, Zdeněk; Hasegawa, Miki; Linert, Wolfgang

    2014-05-21

    Nine new mononuclear and polynuclear Cu(II) complexes [Cu(H2L(2))Cl]Cl·3H2O (1), [Cu(H2L(3))Cl]Cl·H2O (2), [Cu(H2L(4))Cl]Cl·2.5H2O (3), [Cu3(μ(3)-L(1))2(H2O)3](ClO4)2·H2O (4), [Cu4(μ-HL(1))4](ClO4)8·CH3OH·5H2O (5), [Cu2(HL(3))2](ClO4)2·2H2O (6a), [Cu2(μ-HL(3))2](ClO4)2·H2O (6b), [Cu2(μ-HL(3))(L(3))Cu(teta)](ClO4)3·2H2O (7) and [Cu2(H2L(3))2(ox)](ClO4)2·2H22MeOH (8) containing [5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes (H2L(n), n = 1-4) in combination with other ligands, such as chlorido, aqua, triethylenetetramine (teta) and/or oxalato (ox(2-)), were synthesized and characterized by various techniques such as elemental analysis, FTIR, NMR and UV-Vis spectroscopy. X-ray structures of H2L(3) and H2L(4) as well as complexes 1-8 were determined. The X-ray structures revealed that relatively small composition and structural changes in the H2L(n) ligands have a substantial impact on the coordination geometries of the complexes themselves as well as on their resulting magnetic properties. It has been found that the geometries of the complexes vary from square-pyramidal to trigonal-bipyramidal (with τ ranging from 0.00 to 0.96) and, moreover, that the trigonal bipyramidal geometry becomes more preferable with the increase in the length of the polymethylene chain within the corresponding H2L(n) ligand. The magnetic properties of the polynuclear compounds 4, 5, 6, 7 and 8 were analysed using the spin Hamiltonian formalism, which revealed the presence of antiferromagnetic exchange in the polynuclear systems mediated by the title ligands. The significant effect of the geometric parameters on the Cu···Cu exchange interactions in the polynuclear complexes is discussed. PMID:24671486

  5. 5-Phenyl-3-(2-thien­yl)-1,2,4-triazolo[3,4-a]isoquinoline

    PubMed Central

    Khan, F. Nawaz; Manivel, P.; Prabakaran, K.; Hathwar, Venkatesha R.; Ng, Seik Weng

    2010-01-01

    In the title mol­ecule, C20H13N3S, the triazoloisoquinoline ring system is approximately planar, with an r.m.s. deviation of 0.045 Å and a maximum deviation of 0.090 (2) Å from the mean plane for the triazole ring C atom which is bonded to the thio­phene ring. The phenyl ring is twisted by 52.0 (1)° with respect to the mean plane of the triazoloisoquinoline ring system. The thio­phene ring is rotationally disordered by approximately 180° over two sites, the ratio of refined occupancies being 0.73 (1):0.27 (1). PMID:21579895

  6. Plant Transient Analysis for TAPS-3 and 4 using RELAP-5/MOD 3.2

    SciTech Connect

    Sharma, S.L.; Banerjee, S.; Rammohan, H.P.; Malhotra, P.K; Ghadge, S.G.; Bajaj, S.S.

    2006-07-01

    Tarapur Atomic Power Station- 3 and 4 (TAPS-3 and 4) are 540 Mwe Pressurised Heavy Water Reactors (PHWR). This paper presents the results of transient analysis performed to investigate the variations in different parameters of the power plant due to a spurious SETBACK signal which results in power reduction from 100% to 65% FP at a rate of 0.5% FP/sec. The analysis has been done using system thermal hydraulics code RELAP5/MOD3.2. Although the code has been widely used for modeling the Pressurised Water Reactors (PWR); Modeling of Indian PHWRs, which are horizontal pressure tube type reactors, has been done using the code for this analysis. Here the overall thermal hydraulics of the plant as well as various control systems along with trip and actuation logics have been simulated. The variation of different parameters like SG pressure, PHT pressure, SG level, etc. have been studied. An additional study has been done to evaluate the performance of the steam generator at different power levels. (authors)

  7. Measurements of electron-proton elastic cross sections for 0.4 < Q{sup 2} < 5.5 (GeV/c){sup 2}

    SciTech Connect

    M.E. Christy; Abdellah Ahmidouch; Christopher Armstrong; John Arrington; Razmik Asaturyan; Steven Avery; O. Baker; Douglas Beck; Henk Blok; C.W.Bochna; Werner Boeglin; Peter Bosted; Maurice Bouwhuis; Herbert Breuer; D.S.Brown; Antje Bruell; Roger Carlini; Nicholas Chant; Anthony Cochran; Leon Cole; Samuel Danagoulian; Donal Day; James Dunne; Dipangkar Dutta; Rolf Ent; Howard Fenker; B.Fox; Liping Gan; Haiyan Gao; Kenneth Garrow; David Gaskell; Ashot Gasparian; Don Geesaman; Paul Gueye; Mark Harvey; Roy Holt; Xiaodong Jiang; Cynthia Keppel; Edward Kinney; Yongguang Liang; Wolfgang Lorenzon; Allison Lung; Pete Markowitz; J.W.Martin; Kevin McIlhany; Daniella Mckee; David Meekins; M.A.Miller; Richard Milner; Joseph Mitchell; Hamlet Mkrtchyan; Robert Mueller; Alan Nathan; Gabriel Niculescu; Maria-Ioana Niculescu; Thomas O'neill; Vassilios Papavassiliou; Stephen Pate; Buz Piercey; David Potterveld; Ronald Ransome; Joerg Reinhold; E.Rollinde; Philip Roos; Adam Sarty; Reyad Sawafta; Elaine Schulte; Edwin Segbefia; C.Smith; Stepan Stepanyan; Steffen Strauch; Vardan Tadevosyan; Liguang Tang; Raphael Tieulent; Alicia Uzzle; William Vulcan; Stephen Wood; Feng Xiong; Lulin Yuan; Markus Zeier; Benedikt Zihlmann; Vitaliy Ziskin

    2004-01-01

    We report on precision measurements of the elastic cross section for electron-proton scattering performed in Hall C at Jefferson Lab. The measurements were made at 28 unique kinematic settings covering a range in momentum transfer of 0.4 < Q{sup 2} < 5.5 (/rm GeV/c){sup 2}. These measurements represent a significant contribution to the world's cross section data set in the Q{sup 2} range where a large discrepancy currently exists between the ratio of electric to magnetic proton form factors extracted from previous cross section measurements and that recently measured via polarization transfer in Hall A at Jefferson Lab.

  8. The molecular structure of the phosphate mineral beraunite Fe(2+)Fe5(3+)(PO4)4(OH)54H2O--a vibrational spectroscopic study.

    PubMed

    Frost, Ray L; López, Andrés; Scholz, Ricardo; Xi, Yunfei; Lana, Cristiano

    2014-07-15

    The mineral beraunite from Boca Rica pegmatite in Minas Gerais with theoretical formula Fe(2+)Fe5(3+)(PO4)4(OH)54H2O has been studied using a combination of electron microscopy with EDX and vibrational spectroscopic techniques. Raman spectroscopy identifies an intense band at 990 cm(-1) and 1011 cm(-1). These bands are attributed to the PO4(3)(-) ν1 symmetric stretching mode. The ν3 antisymmetric stretching modes are observed by a large number of Raman bands. The Raman bands at 1034, 1051, 1058, 1069 and 1084 together with the Raman bands at 1098, 1116, 1133, 1155 and 1174 cm(-1) are assigned to the ν3 antisymmetric stretching vibrations of PO4(3-) and the HOPO3(2-) units. The observation of these multiple Raman bands in the symmetric and antisymmetric stretching region gives credence to the concept that both phosphate and hydrogen phosphate units exist in the structure of beraunite. The series of Raman bands at 567, 582, 601, 644, 661, 673, and 687 cm(-1) are assigned to the PO4(3-) ν2 bending modes. The series of Raman bands at 437, 468, 478, 491, 503 cm(-1) are attributed to the PO4(3-) and HOPO3(2-) ν4 bending modes. No Raman bands of beraunite which could be attributed to the hydroxyl stretching unit were observed. Infrared bands at 3511 and 3359 cm(-1) are ascribed to the OH stretching vibration of the OH units. Very broad bands at 3022 and 3299 cm(-1) are attributed to the OH stretching vibrations of water. Vibrational spectroscopy offers insights into the molecular structure of the phosphate mineral beraunite. PMID:24682056

  9. 3-(4-Fluoro-benzyl-idene)-1,5-dioxa-spiro-[5.5]undecane-2,4-dione.

    PubMed

    Zeng, Wu-Lan

    2011-01-01

    In the title mol-ecule, C(16)H(15)FO(4), the fused 1,3-dioxane and cyclo-hexane rings exhibit a bath and a chair conformation, respectively. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers. PMID:21522968

  10. Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate.

    PubMed

    Türkyılmaz, Murat; Özdemir, Namık; Baran, Yakup

    2011-11-01

    The title molecular salt, 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-5-ium chloride hydrate (C(12)H(14)N(3)O(+)·Cl-·H(2)O), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) (1)H and (13)C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-31++G(d,p) and 6-311++G(d,p) basis sets, and compared with the experimental data. Besides, molecular electrostatic potential (MEP) distribution and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311++G(d,p) level. PMID:21820352

  11. Synthesis, spectroscopic characterization, X-ray structure and DFT studies on 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1 H-imidazo[4,5- c]pyridin-5-ium chloride hydrate

    NASA Astrophysics Data System (ADS)

    Türkyılmaz, Murat; Özdemir, Namık; Baran, Yakup

    2011-11-01

    The title molecular salt, 4-(2-hydroxyphenyl)-4,5,6,7-tetrahydro-1 H-imidazo[4,5- c]pyridin-5-ium chloride hydrate (C 12H 14N 3O +·Clˉ·H 2O), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies and gauge-independent atomic orbital (GIAO) 1H and 13C NMR chemical shift values of the title compound in the ground state have been calculated using the density functional theory (DFT/B3LYP) method with the 6-31++G(d,p) and 6-311++G(d,p) basis sets, and compared with the experimental data. Besides, molecular electrostatic potential (MEP) distribution and non-linear optical properties of the title compound were investigated by theoretical calculations at the B3LYP/6-311++G(d,p) level.

  12. Discovery of 3-(2-cyano-4-pyridyl)-5-(4-pyridyl)-1,2,4-triazole, FYX-051 - a xanthine oxidoreductase inhibitor for the treatment of hyperuricemia [corrected].

    PubMed

    Sato, Takahiro; Ashizawa, Naoki; Matsumoto, Koji; Iwanaga, Takashi; Nakamura, Hiroshi; Inoue, Tsutomu; Nagata, Osamu

    2009-11-01

    Our previous study identified 2-[2-(2-methoxyethoxy)ethoxy]-5-[5-(2-methyl-4-pyridyl)-1H-[1,2,4] triazol-3-yl]benzonitrile (2)[corrected]as a safe and potent xanthine oxidoreductase (XOR) inhibitor for the treatment of hyperuricemia. Here, we synthesized a series of 3,5-dipyridyl-1,2,4-triazole derivatives and, in particular, examined their in vivo activity in lowering the serum uric acid levels in rats. As a result, we identified 3-(2-cyano-4-pyridyl)-5-(4-pyridyl)-1,2,4-triazole (FYX-051, compound 39) [corrected] to be one of the most potent XOR inhibitors; it exhibited an extremely potent in vivo activity, weak CYP3A4-inhibitory activity and a better pharmacokinetic profile than compound 2. Compound 39 is currently being evaluated in a phase 2 clinical trial. PMID:19783139

  13. Protective Effect of 2,4',5'-Trihydroxyl-5,2'-dibromo diphenylmethanone, a New Halophenol, against Hydrogen Peroxide-Induced EA.hy926 Cells Injury.

    PubMed

    Li, Jianguo; Feng, Xiue; Ge, Rui; Li, Jiankuan; Li, Qingshan

    2015-01-01

    Vascular endothelial cells produce reactive oxygen species (ROS) during the process of energy metabolism in aerobic respiration. A growing body of evidence indicates that excessive ROS is implicated in the pathogenesis of cardiovascular diseases including atherosclerosis. The newly synthesized halophenol, 2,4',5'-trihydroxyl-5,2'-dibromo diphenylmethanone (TDD), exhibits antioxidative and cytoprotective activities in vitro. In this study, the protective effect of TDD against hydrogen peroxide (H2O2)-induced oxidative injury of EA.hy926 cells was investigated. Cell viability was measured by 3-(4,5-dimethylthiazol-2-yl)-2,5-dephenyltetrazolium bromide (MTT) assay, while the effect of TDD on the transcription profile of EA.hy926 cells subjected to H2O2-induced oxidative injury was evaluated by microarray analysis. Several signaling pathways, including apoptosis, were significantly associated with TDD. Flow cytometric analysis was used to evaluate anti-apoptotic effect of TDD. Subsequently, RT-PCR and Western blot were used to detect the expressions of the apoptosis-associated protein, Bcl-2 and Bax. Meanwhile the expression of cleaved caspase-3, an executioner of apoptosis, was also detected by Western blot. The results showed that pretreatment of EA.hy926 cells with TDD prevented the decrease of cell viability induced by H2O2, and attenuated H2O2-induced elevation of Bax and cleaved caspase-3 while increased Bcl-2 expressions. In summary, TDD inhibited H2O2-induced oxidative injury of EA.hy926 cells through negative regulation of apoptosis. These findings suggest that TDD is a potential candidate for therapeutic intervention in oxidative stress-associated cardiovascular diseases. PMID:26251890

  14. Photoluminescence Properties of Na+(Ba2+) and Nb5+(P5+)-Doped Sr2.4Y0.2Eu0.2V2O8 Phosphors

    NASA Astrophysics Data System (ADS)

    Mu, Jing Jing; Zheng, Gan Hong; Dai, Zhen Xiang; Zhang, Lin Yun; Zhu, Ya Nan

    2016-05-01

    A series of Sr2.4Y0.2Eu0.2V2O8:xNa+(yBa2+) and Sr2.4Y0.2Eu0.2V2O8:zNb5+(mP5+) phosphors are synthesized by solid-state reaction method and the photoluminescence (PL) properties are investigated. All phosphors exhibit bright red emission centered at ˜619 nm. Na+ and Ba2+, as the sensitizers for the luminescence of Eu3+, are found to improve significantly the PL intensity of these phosphors. For the Sr2.4Y0.2Eu0.2V2O8:xNa+(yBa2+) samples, the emission intensity increases with Na+(Ba2+) doping, and the strongest intensity is achieved in the case when x is 0.09 and y is 0.15. The introduction of Nb(P)O4 3- reduces the non-radiative energy transfer between neighboring VO4 3- and results in the energy transfer between VO4 3- and Eu3+, and eventually leads to the enhancement of Eu3+ emission. Comparing the doping effect of between Na and Ba, and the effect between Nb and P, respectively, it is found that both Na and P doping largely tend to improve the emission intensity. The relevant mechanisms have been discussed.

  15. Photoluminescence Properties of Na+(Ba2+) and Nb5+(P5+)-Doped Sr2.4Y0.2Eu0.2V2O8 Phosphors

    NASA Astrophysics Data System (ADS)

    Mu, Jing Jing; Zheng, Gan Hong; Dai, Zhen Xiang; Zhang, Lin Yun; Zhu, Ya Nan

    2016-07-01

    A series of Sr2.4Y0.2Eu0.2V2O8: xNa+( yBa2+) and Sr2.4Y0.2Eu0.2V2O8: zNb5+(mP5+) phosphors are synthesized by solid-state reaction method and the photoluminescence (PL) properties are investigated. All phosphors exhibit bright red emission centered at ˜619 nm. Na+ and Ba2+, as the sensitizers for the luminescence of Eu3+, are found to improve significantly the PL intensity of these phosphors. For the Sr2.4Y0.2Eu0.2V2O8: xNa+( yBa2+) samples, the emission intensity increases with Na+(Ba2+) doping, and the strongest intensity is achieved in the case when x is 0.09 and y is 0.15. The introduction of Nb(P)O4 3- reduces the non-radiative energy transfer between neighboring VO4 3- and results in the energy transfer between VO4 3- and Eu3+, and eventually leads to the enhancement of Eu3+ emission. Comparing the doping effect of between Na and Ba, and the effect between Nb and P, respectively, it is found that both Na and P doping largely tend to improve the emission intensity. The relevant mechanisms have been discussed.

  16. Nuclear magnetic resonance study of the ferroelastic phase transition of order-disorder type in [N(C2H5)4]2CdCl4

    NASA Astrophysics Data System (ADS)

    Lim, Ae Ran; Kim, Min Soo; Lim, Kye-Young

    2016-08-01

    This study uses nuclear magnetic resonance (NMR) techniques to examine the detailed changes in [N(C2H5)4]2CdCl4 around its phase transition at the temperature TC = 284 K. The chemical shifts and spin-lattice relaxation times in the rotating frame (T1ρ) were determined from 1H magic angle spinning (MAS) NMR and 13C cross-polarization (CP)/MAS NMR spectra. The two sets of inequivalent 1H and 13C nuclei in CH3 and CH2 were distinguished. A ferroelastic phase transition was observed at TC, without structural symmetry change. The phase transition is mainly attributed to the orientational ordering of the [N(C2H5)4]+ cations, and the spectral splitting at low temperature is associated with different ferroelastic domains.

  17. Semiorganic nonlinear optical material: Crystal growth, structure and optical properties of NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2}

    SciTech Connect

    Huang, Hongwei; Yao, Wenjiao; He, Ying; Tian, Na; Chen, Chuangtian; Zhang, Yihe

    2013-09-01

    Graphical abstract: - Highlights: • Semiorganic NLO material NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has been grown with sizes up to 8 × 5 × 2 mm{sup 3}. • It crystallizes in the noncentrosymmetric Monoclinic space group P2. • Thermal analysis demonstrated NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} are thermally stable up to 280. • NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has an absorption edge about 220 nm in the UV region. • It exhibits a NLO efficiency of about two times that of KDP (KH{sub 2}PO{sub 4}) standard. - Abstract: Single crystal of the semiorganic NLO material NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} has been grown with sizes up to 8 × 5 × 2 mm{sup 3} by the slow evaporation method. The crystal structure of this compound was determined by single crystal X-ray diffraction. It crystallizes in the Monoclinic space group P2 with lattice parameters a = 5.4045(11) Å, b = 11.692(2) Å, c = 9.4773(19) Å and Z = 2. Thermal analysis demonstrated NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} are thermally stable up to 280 °C. NaB(L-C{sub 4}H{sub 4}O{sub 5}){sub 2} exhibits an absorption edge about 220 nm in the UV region. The powder second-harmonic generation (SHG) measurement performed on the ground crystal indicates that it has a NLO efficiency of about 2 times that of KDP (KH{sub 2}PO{sub 4}) standard. In addition, the origin of stronger SHG effect was discussed.

  18. Regioselective [3+2] cycloaddition of chalcones with a sugar azide: easy access to 1-(5-deoxy-D-xylofuranos-5-yl)-4,5-disubstituted-1H-1,2,3-triazoles.

    PubMed

    Singh, Nimisha; Pandey, S K; Tripathi, Rama P

    2010-08-16

    [3+2] Cycloaddition of 5-azido-5-deoxy-1,2-O-isopropylidene-alpha-d-xylofuranose with 1,3-diphenyl-prop-3-enones, followed by oxidation of the intermediate triazolines in a tandem manner, led to the regioselective formation of 4-benzoyl-1-(5-deoxy-1,2-O-isopropylidene-alpha-d-xylofuranos-5-yl)-5-phenyl-1H-1,2,3-triazoles in moderate to good yields. PMID:20579636

  19. Supramolecular hydrogen-bonding patterns in the organic-inorganic hybrid compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)-4-amino-5-chloro-2,6-dimethylpyrimidine-water (1/2/2).

    PubMed

    Karthikeyan, Ammasai; Zeller, Matthias; Thomas Muthiah, Packianathan

    2016-04-01

    Zinc thiocyanate complexes have been found to be biologically active compounds. Zinc is also an essential element for the normal function of most organisms and is the main constituent in a number of metalloenzyme proteins. Pyrimidine and aminopyrimidine derivatives are biologically very important as they are components of nucleic acids. Thiocyanate ions can bridge metal ions by employing both their N and S atoms for coordination. They can play an important role in assembling different coordination structures and yield an interesting variety of one-, two- and three-dimensional polymeric metal-thiocyanate supramolecular frameworks. The structure of a new zinc thiocyanate-aminopyrimidine organic-inorganic compound, (C6H9ClN3)2[Zn(NCS)42C6H8ClN3·2H2O, is reported. The asymmetric unit consist of half a tetrathiocyanatozinc(II) dianion, an uncoordinated 4-amino-5-chloro-2,6-dimethylpyrimidinium cation, a 4-amino-5-chloro-2,6-dimethylpyrimidine molecule and a water molecule. The Zn(II) atom adopts a distorted tetrahedral coordination geometry and is coordinated by four N atoms from the thiocyanate anions. The Zn(II) atom is located on a special position (twofold axis of symmetry). The pyrimidinium cation and the pyrimidine molecule are not coordinated to the Zn(II) atom, but are hydrogen bonded to the uncoordinated water molecules and the metal-coordinated thiocyanate ligands. The pyrimidine molecules and pyrimidinium cations also form base-pair-like structures with an R2(2)(8) ring motif via N-H...N hydrogen bonds. The crystal structure is further stabilized by intermolecular N-H...O, O-H...S, N-H...S and O-H...N hydrogen bonds, by intramolecular N-H...Cl and C-H...Cl hydrogen bonds, and also by π-π stacking interactions. PMID:27045184

  20. Electrostatic vs steric stabilization of Fe3O4 and Co0.5Fe2.5O4 nanoparticles

    NASA Astrophysics Data System (ADS)

    Puscasu, E.; Domocos, A.; Leostean, C.; Turcu, R.; Brinza, F.; Nadejde, C.; Iacomi, F.; Creanga, D.

    2015-12-01

    Magnetic nanoparticles of magnetite/maghemite and cobalt ferrite Co0.5Fe2.5O4 were stabilized in deionized water with perchloric acid and, respectively, sodium oleate in order to prevent agglomeration and sedimentation tendency aiming further biomedical applications. Results obtained through Scanning Electron Microscopy (SEM), X-ray Diffraction (XRD), Nanoparticle Tracking Analysis (NTA), and Vibrating Sample Magnetometry (VSM) were discussed comparatively for the four suspensions highlighting specific microstructural and magnetic features of each type of soft magnetic colloidal nanomaterial on the background of coprecipitation method adjusting. The results entitled us to plan in the next research stage biological tests focused on such nanoparticle suspensions impact on cell cultures.