Science.gov

Sample records for 1 2 4

  1. 1,2,4-Trichlorobenzene

    Integrated Risk Information System (IRIS)

    1,2,4 - Trichlorobenzene ; CASRN 120 - 82 - 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 ( Health Hazard Assessments for Noncarci

  2. 1,2,4-Tribromobenzene

    Integrated Risk Information System (IRIS)

    1,2,4 - Tribromobenzene ; CASRN 615 - 54 - 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 Noncarcin

  3. 1-vinyl-4-alkyl-1,2,4-triazolium salts

    SciTech Connect

    Ermakova, T.G.; Chipanina, N.N.; Gritza, A.I.; Kuznetsova, N.P.; Lopyrev, V.A.; Tatarova, L.A.

    1985-04-01

    Quaternary salts based on 1-vinyl-1,2,4-triazole have been synthesized. Alkyl iodides and bromides and dimethyl sulfate served as the quaternizing agent. Polymeric quaternary salts of 1-vinyl-1,2,4-triazole have been obtained by alkylation of its polymer.

  4. SUPESv.4.1.2

    2001-04-25

    SUPES is a collection of subprograms that perform frequently used non-numerical services for the engineering applications programmer. The three functional categories of SUPES are: (1) input command parsing, (2) dynamic memory management, and (3) system dependent utilities. The subprograms in categories one and two are written in standard FORTRAN-77, while the subprograms in category three are written provide a standarized FORTRAN interface to several system dependent features.

  5. 26 CFR 1.4-2 - Elections.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... 26 Internal Revenue 1 2013-04-01 2013-04-01 false Elections. 1.4-2 Section 1.4-2 Internal Revenue....4-2 Elections. (a) Making of election. The election to pay the optional tax imposed under section 3... the standard deduction provided by section 141. (b) Election under section 3 and election of...

  6. 26 CFR 1.4-2 - Elections.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... 26 Internal Revenue 1 2012-04-01 2012-04-01 false Elections. 1.4-2 Section 1.4-2 Internal Revenue....4-2 Elections. (a) Making of election. The election to pay the optional tax imposed under section 3... the standard deduction provided by section 141. (b) Election under section 3 and election of...

  7. 26 CFR 1.4-2 - Elections.

    Code of Federal Regulations, 2010 CFR

    2010-04-01

    ... 26 Internal Revenue 1 2010-04-01 2010-04-01 true Elections. 1.4-2 Section 1.4-2 Internal Revenue....4-2 Elections. (a) Making of election. The election to pay the optional tax imposed under section 3... the standard deduction provided by section 141. (b) Election under section 3 and election of...

  8. 26 CFR 1.4-2 - Elections.

    Code of Federal Regulations, 2011 CFR

    2011-04-01

    ... 26 Internal Revenue 1 2011-04-01 2009-04-01 true Elections. 1.4-2 Section 1.4-2 Internal Revenue....4-2 Elections. (a) Making of election. The election to pay the optional tax imposed under section 3... the standard deduction provided by section 141. (b) Election under section 3 and election of...

  9. 1,4-Bis(4H-1,2,4-triazol-4-yl)benzene dihydrate

    PubMed Central

    Wang, Xiu-Guang; Li, Jian-Hui; Ding, Bin; Du, Gui-Xiang

    2012-01-01

    The asymmetric unit of the title compound, C10H8N6·2H2O, comprises half the organic species, the mol­ecule being completed by inversion symmetry, and one water mol­ecule. The dihedral angle between the 1,2,4-triazole ring and the central benzene ring is 32.2 (2)°. The water mol­ecules form O—H⋯N hydrogen bonds with N-atom acceptors of the triazole rings. C—H⋯N hydrogen bonds are also observed, giving a three-dimensional framework. PMID:22904851

  10. 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

  11. 7. Photocopy of photographca. 1927 (2 1/4 X 2 1/4' ...

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

    7. Photocopy of photograph--ca. 1927 (2 1/4 X 2 1/4' negative) DETAIL SHOWING ADAPTATION THAT ALLOWED USE OF UPPER END OF ORIGINAL FLUME AND LOWER END JUST RECONSTRUCTED - Power Flume No. 1, Tacoma, La Plata County, CO

  12. 40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 2-Oxepanone, polymer with 4,4â²-(1... SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.7160 2-Oxepanone, polymer with 4,4′-(1... to reporting. (1) The chemical substance 2-oxepanone, polymer with...

  13. 4-Amino-1H-1,2,4-triazol-1-ium nitrate

    PubMed Central

    Matulková, Irena; Císařová, Ivana; Němec, Ivan

    2011-01-01

    The non-centrosymmetric crystal structure of the novel semi-organic title compound, C2H5N4 +·NO3 −, is based on alternating layers of 4-amino-1H-1,2,4-triazolinium cations (formed by parallel chains of cations mediated by weak C—H⋯N hydrogen bonds) and nitrate anions inter­connected via linear and bifurcated N—H⋯O hydrogen bonds and weak C—H⋯O hydrogen bonds. N—H⋯N hydrogen bonds link the anions and cations. PMID:21522685

  14. Antineoplastic agents LXIV: 1,4-Bis(2'-chloroethyl)-1,4-diazabicyclo[2.2.1]heptane dihydrogen dimaleate.

    PubMed

    Pettit, G R; Gieschen, D P; Pettit, W E

    1979-12-01

    The 1,4-bis(2'-chloroethyl)-1,4-diazabicyclo[2.2.1]heptane dication (II) exhibits remarkable antineoplastic activity. Detailed evaluation of several dianion derivatives showed a curative response level against the murine P-388 lymphocytic leukemia, colon 26, CD8F1 mammary, and the Walker 256 carcinosarcoma (rat) tumor systems. In addition, significant cancer chemotherapeutic activity was found against the murine L-1210 lymphoid leukemia, colon 38, and B16 melanocarcinoma tumor systems. The bicyclo dication (II) first was isolated, evaluated, and stored as the diperchlorate derivative (IIa). Because of the promising anticancer activity of IIa, procedures were developed for obtaining other anion derivatives for comparative biological purposes. Several naturally occurring substances were evaluated, and the dihydrogen dimaleate derivative (IIi) obtained by an ion-exchange technique was the most suitable. PMID:529047

  15. 10 CFR 960.4-2-8-1 - Natural resources.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 10 Energy 4 2012-01-01 2012-01-01 false Natural resources. 960.4-2-8-1 Section 960.4-2-8-1 Energy... REPOSITORY Postclosure Guidelines § 960.4-2-8-1 Natural resources. (a) Qualifying condition. This site shall..., scarcity, and technology—the natural resources, including ground water suitable for crop irrigation...

  16. 10 CFR 960.4-2-8-1 - Natural resources.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 10 Energy 4 2014-01-01 2014-01-01 false Natural resources. 960.4-2-8-1 Section 960.4-2-8-1 Energy... REPOSITORY Postclosure Guidelines § 960.4-2-8-1 Natural resources. (a) Qualifying condition. This site shall..., scarcity, and technology—the natural resources, including ground water suitable for crop irrigation...

  17. 10 CFR 960.4-2-8-1 - Natural resources.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 10 Energy 4 2013-01-01 2013-01-01 false Natural resources. 960.4-2-8-1 Section 960.4-2-8-1 Energy... REPOSITORY Postclosure Guidelines § 960.4-2-8-1 Natural resources. (a) Qualifying condition. This site shall..., scarcity, and technology—the natural resources, including ground water suitable for crop irrigation...

  18. 10 CFR 960.4-2-8-1 - Natural resources.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 10 Energy 4 2011-01-01 2011-01-01 false Natural resources. 960.4-2-8-1 Section 960.4-2-8-1 Energy... REPOSITORY Postclosure Guidelines § 960.4-2-8-1 Natural resources. (a) Qualifying condition. This site shall..., scarcity, and technology—the natural resources, including ground water suitable for crop irrigation...

  19. Cu_2(1,4-diazacycloheptane)_2Cl_4: a Quasi-1D S=1/2 Spin Liquid System

    NASA Astrophysics Data System (ADS)

    Hammar, P. R.; Broholm, C.; Reich, D. H.; Trouw, F.

    1996-03-01

    The material Cu_2(1,4-diazacycloheptane)_2Cl4 consists of well-separated double chains of Cu atoms, whose structure suggests the possibility of significant antiferromagnetic next-nearest-neighbor interactions(B. Chiari, et al., Inorg. Chem 29), 1172 (1990).. We report on measurements of magnetic susceptibility, \\chi(H,T), heat capacity, C_p(T), and neutron scattering that show that this material has a singlet ground state and a gap to spin-carrying excitations. \\chi(H=0,T) shows a broad peak at T_Peak = 8K indicative of 1D antiferromagnetic correlations. Below the peak, \\chi drops dramatically towards zero. For T << T_Peak, \\chi(H)≈ 0 below a critical field HC = 6.6T and rises sharply above HC to a plateau at 8T. Below T_Peak, C_p(T) ∝ T-3/2exp(-Δ/T) with an activation energy Δ = 10K. Inelastic neutron scattering on powders shows a gap of 0.8 meV and a magnetic bandwidth of 0.6 meV. Comparison of these data to predictions for S=1/2 spin ladders and next-near-neighbor chains will be discussed. Supported by NSF grants DMR93-02065 and DMR94-53362, DOE BES-Materials Science contract W-31-109-ENG-38 with IPNS-ANL, and by the David and Lucile Packard Foundation

  20. 40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 2-Oxepanone, polymer with 4,4â²-(1-methylethylidene)bisphenol and 2,2- -bi-sox-i- rane, graft. 721.7160 Section 721.7160 Protection of Environment...-methylethylidene)bisphenol and 2,2- -bi-sox-i- rane, graft. (a) Chemical substance and significant new uses...

  1. 40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 2-Oxepanone, polymer with 4,4â²-(1-methylethylidene)bisphenol and 2,2- -bi-sox-i- rane, graft. 721.7160 Section 721.7160 Protection of Environment...-methylethylidene)bisphenol and 2,2- -bi-sox-i- rane, graft. (a) Chemical substance and significant new uses...

  2. 40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 2-Oxepanone, polymer with 4,4â²-(1-methylethylidene)bisphenol and 2,2- -bi-sox-i- rane, graft. 721.7160 Section 721.7160 Protection of Environment...-methylethylidene)bisphenol and 2,2- -bi-sox-i- rane, graft. (a) Chemical substance and significant new uses...

  3. 40 CFR 721.7160 - 2-Oxepanone, polymer with 4,4′-(1-methylethylidene)bisphenol and 2,2-[(1-methylethylidene)bis(4,1...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 2-Oxepanone, polymer with 4,4â²-(1-methylethylidene)bisphenol and 2,2- -bi-sox-i- rane, graft. 721.7160 Section 721.7160 Protection of Environment...-methylethylidene)bisphenol and 2,2- -bi-sox-i- rane, graft. (a) Chemical substance and significant new uses...

  4. 1 CFR 2.4 - General authority of Director.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 1 General Provisions 1 2013-01-01 2012-01-01 true General authority of Director. 2.4 Section 2.4 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER GENERAL GENERAL INFORMATION § 2.4 General authority of Director. (a) The Director of the Federal Register is delegated authority...

  5. 1 CFR 2.4 - General authority of Director.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... 1 General Provisions 1 2010-01-01 2010-01-01 false General authority of Director. 2.4 Section 2.4 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER GENERAL GENERAL INFORMATION § 2.4 General authority of Director. (a) The Director of the Federal Register is delegated authority...

  6. 1 CFR 2.4 - General authority of Director.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 1 General Provisions 1 2011-01-01 2011-01-01 false General authority of Director. 2.4 Section 2.4 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER GENERAL GENERAL INFORMATION § 2.4 General authority of Director. (a) The Director of the Federal Register is delegated authority...

  7. 1 CFR 2.4 - General authority of Director.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 1 General Provisions 1 2014-01-01 2012-01-01 true General authority of Director. 2.4 Section 2.4 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER GENERAL GENERAL INFORMATION § 2.4 General authority of Director. (a) The Director of the Federal Register is delegated authority...

  8. 1 CFR 2.4 - General authority of Director.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 1 General Provisions 1 2012-01-01 2012-01-01 false General authority of Director. 2.4 Section 2.4 General Provisions ADMINISTRATIVE COMMITTEE OF THE FEDERAL REGISTER GENERAL GENERAL INFORMATION § 2.4 General authority of Director. (a) The Director of the Federal Register is delegated authority...

  9. Synthesis of polyfunctional organochlorine compounds based on 1,1,1,2,3,3,4,4-octachlorobutane

    SciTech Connect

    Kaberdin, R.V.; Potkin, V.I.; Dubova, E.Yu.; Ol'dekop, Yu.A.

    1989-01-10

    2,3,3,4,4-Pentachlorobutyric acid was obtained with a preparative yield by the reaction of 1,1,1,2,3,3,4,4-octachlorobutane with oleum. The dehydroclorination of octachlorobutane with an equimolar amount of an aqueous solution of sodium hydroxide, catalyzed by triethylbenzylammonium chloride, takes place by the elimination of one molecule of hydrogen chloride from positions 1,2 and 2,3 with the formation of isomeric heptachlorobutenes. Hydrolysis of the latter with fuming nitric acid gave the difficulty obtainable 1,1,2,4,4-pentachloro-1-buten-3-one and Z-/alpha/,/beta/,/gamma/,/gamma/-tetrachlorocrotonic acid.

  10. 40 CFR 721.1637 - 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1-[2-[[(4...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1- oxy]ethoxy]-3-(2-propenyloxy)-4-methylbenzenesulfonate... Substances § 721.1637 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1-...

  11. 40 CFR 721.1637 - 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1-[2-[[(4...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1- oxy]ethoxy]-3-(2-propenyloxy)-4-methylbenzenesulfonate... Substances § 721.1637 1,2-Propanediol, 3-(2-propenyloxy)-, bis(4-methylbenzene sulfonate); 2-propanol, 1-...

  12. Preparation of 1,1'-dinitro-3,3'-azo-1,2,4-triazole. [1,1'-dinitro-3,3'-azo-1,2,4-triazole

    DOEpatents

    Lee, K.Y.

    1985-03-05

    A new high density composition of matter, 1,1'-dinitro-3,3'-azo-1,2,4-triazole, has been synthesized using inexpensive, commonly available compounds. This compound has been found to be an explosive, and its use as a propellant is anticipated. 1 fig., 1 tab.

  13. Crystal structures of five 1-alkyl-4-aryl-1,2,4-triazol-1-ium halide salts.

    PubMed

    Guino-O, Marites A; Talbot, Meghan O; Slitts, Michael M; Pham, Theresa N; Audi, Maya C; Janzen, Daron E

    2015-06-01

    The asymmetric units for the salts 4-(4-fluoro-phen-yl)-1-isopropyl-1,2,4-triazol-1-ium iodide, C11H13FN3 (+)·I(-), (1), 1-isopropyl-4-(4-methyl-phen-yl)-1,2,4-triazol-1-ium iodide, C12H16N3 (+)·I(-), (2), 1-isopropyl-4-phenyl-1,2,4-triazol-1-ium iodide, C11H14N3 (+)·I(-), (3), and 1-methyl-4-phenyl-1,2,4-triazol-1-ium iodide, C9H10N3 (+)·I(-), (4), contain one cation and one iodide ion, whereas in 1-benzyl-4-phenyl-1,2,4-triazol-1-ium bromide monohydrate, C15H14N3 (+)·Br(-)·H2O, (5), there is an additional single water mol-ecule. There is a predominant C-H⋯X(halide) inter-action for all salts, resulting in a two-dimensional extended sheet network between the triazolium cation and the halide ions. For salts with para-substitution on the aryl ring, there is an additional π-anion inter-action between a triazolium carbon and iodide displayed by the layers. For salts without the para-substitution on the aryl ring, the π-π inter-actions are between the triazolium and aryl rings. The melting points of these salts agree with the predicted substituent inductive effects. PMID:26090137

  14. 4. GATES 1 AND 2, INTAKE CHANNEL LOOKING EAST. ...

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

    4. GATES 1 AND 2, INTAKE CHANNEL LOOKING EAST. - Hondius Water Line, 1.6 miles Northwest of Park headquarters building & 1 mile Northwest of Beaver Meadows entrance station, Estes Park, Larimer County, CO

  15. 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

  16. 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.

  17. 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.

  18. Halogen-bonded adduct of 1,2-dibromo-1,1,2,2-tetrafluoroethane and 1,4-diazabicyclo[2.2.2]octane.

    PubMed

    Brisdon, Alan K; Muneer, Abeer M T; Pritchard, Robin G

    2015-10-01

    Halogen bonding is an intermolecular interaction capable of being used to direct extended structures. Typical halogen-bonding systems involve a noncovalent interaction between a Lewis base, such as an amine, as an acceptor and a halogen atom of a halofluorocarbon as a donor. Vapour-phase diffusion of 1,4-diazabicyclo[2.2.2]octane (DABCO) with 1,2-dibromotetrafluoroethane results in crystals of the 1:1 adduct, C2Br2F4·C6H12N2, which crystallizes as an infinite one-dimensional polymeric structure linked by intermolecular N...Br halogen bonds [2.829 (3) Å], which are 0.57 Å shorter than the sum of the van der Waals radii. PMID:26422219

  19. 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

  20. 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

  1. 40 CFR 721.10435 - Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phenol, 2-(1-methyl-1-phenylethyl)-4... Significant New Uses for Specific Chemical Substances § 721.10435 Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3... chemical substance identified as phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)- (PMN...

  2. 40 CFR 721.10435 - Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 2-(1-methyl-1-phenylethyl)-4... Significant New Uses for Specific Chemical Substances § 721.10435 Phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3... chemical substance identified as phenol, 2-(1-methyl-1-phenylethyl)-4-(1,1,3,3-tetramethylbutyl)- (PMN...

  3. 1,4-Diazo­niabicyclo­[2.2.2]octane terephthalate

    PubMed Central

    Yang, E; Song, Xu-Chun; Zhu, Jian-Wei

    2008-01-01

    In the title compound, C6H14N2+·C8H4O4 2−, the protonated 1,4-diazo­niabicyclo­[2.2.2]octane cations and the deprotonated terephthalate anions are alternately linked by N—H⋯O hydrogen bonds into chains. PMID:21201746

  4. 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.

  5. Reaction of 1,2,4-triazole-3-thiones with 1-chloro-2,3-epoxypropane

    SciTech Connect

    Trzhtsinskaya, B.V.; Kositsyna, E.I.; Pertsikov, B.Z.; Rudakova, E.V.; Voronov, V.K.; Skvortsova, G.G.

    1987-08-01

    Addition of 1-chloro-2,3-epoxypropane to 1,2,4-triazole-3-thiones depending on the ratio of the reactants leads to the formation of 3-(1-chloro-2-hydroxypropyl)-3-(1-chloro-2-hydroxypropylthio)-1,2,4-triazoles. 3-Hydroxy-1,2,4-triazolo(2,3-b) tetrahydro-1,3-triazines have been synthesized by intramolecular cyclization of the monoadducts. IR spectra were recorded on a Specord 75-IR instrument as a thin layer, in KBr pellets, an in chloroform solution; PMR spectra were recorded on a Tesla BS-497 instrument (100 MHz) at 20/sup 0/C in CD/sub 3/OD with TMS as internal standard.

  6. New Mononuclear Cu(II) Complexes and 1D Chains with 4-Amino-4H-1,2,4-triazole

    PubMed Central

    Dîrtu, Marinela M.; Boland, Yves; Gillard, Damien; Tinant, Bernard; Robeyns, Koen; Safin, Damir A.; Devlin, Eamonn; Sanakis, Yiannis; Garcia, Yann

    2013-01-01

    The crystal structures of two mononuclear Cu(II) NH2trz complexes [Cu(NH2trz)4(H2O)](AsF6)2 (I) and [Cu(NH2trz)4(H2O)](PF6)2 (II) as well as two coordination polymers [Cu(μ2-NH2trz)2Cl]Cl·H2O (III) and [Cu(μ2-NH2trz)2Cl] (SiF6)0.5·1.5H2O (IV) are presented. Cationic 1D chains with bridging bis-monodentate μ2-coordinated NH2trz and bridging μ2-coordinated chloride ligands are present in III and IV. In these coordination polymers, the Cu(II) ions are strongly antiferromagnetically coupled with J = −128.4 cm−1 for III and J = −143 cm−1 for IV (H = −J∑SiSi+1), due to the nature of the bridges between spin centers. Inter-chain interactions present in the crystal structures were taken into consideration, as well as g factors, which were determined experimentally, for the quantitative modeling of their magnetic properties. PMID:24300095

  7. Crystal structures of five 1-alkyl-4-aryl-1,2,4-triazol-1-ium halide salts

    PubMed Central

    Guino-o, Marites A.; Talbot, Meghan O.; Slitts, Michael M.; Pham, Theresa N.; Audi, Maya C.; Janzen, Daron E.

    2015-01-01

    The asymmetric units for the salts 4-(4-fluoro­phen­yl)-1-isopropyl-1,2,4-triazol-1-ium iodide, C11H13FN3 +·I−, (1), 1-isopropyl-4-(4-methyl­phen­yl)-1,2,4-triazol-1-ium iodide, C12H16N3 +·I−, (2), 1-isopropyl-4-phenyl-1,2,4-triazol-1-ium iodide, C11H14N3 +·I−, (3), and 1-methyl-4-phenyl-1,2,4-triazol-1-ium iodide, C9H10N3 +·I−, (4), contain one cation and one iodide ion, whereas in 1-benzyl-4-phenyl-1,2,4-triazol-1-ium bromide monohydrate, C15H14N3 +·Br−·H2O, (5), there is an additional single water mol­ecule. There is a predominant C—H⋯X(halide) inter­action for all salts, resulting in a two-dimensional extended sheet network between the triazolium cation and the halide ions. For salts with para-substitution on the aryl ring, there is an additional π–anion inter­action between a triazolium carbon and iodide displayed by the layers. For salts without the para-substitution on the aryl ring, the π–π inter­actions are between the triazolium and aryl rings. The melting points of these salts agree with the predicted substituent inductive effects. PMID:26090137

  8. Molecular structures of antiviral agents, 2,3-dihydroxybenzaldehyde 2,4-dinitrophenylhydrazone and 4-[(4-methylpiperazin-1-yl)imino]methyl-1,2-benzodiol

    SciTech Connect

    Gurskaya, G. V.; Zavodnik, V. E.; Zhukhlistova, N. E.; Kozlov, M. V.

    2008-07-15

    Two antiviral agents, namely, 2,3-dihydroxybenzaldehyde 2,4-dinitrophenylhydrazone and 4-[(4-methylpiperazin-1-yl)imino]methyl-1,2-benzodiol, are studied by X-ray diffraction. The stereochemical features of the molecular structures of the compounds under investigation are discussed, and the possible correlation between the structure and biological activity with respect to hepatitis C virus RNA-dependent RNA polymerase is analyzed.

  9. 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...

  10. 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...

  11. 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...

  12. STRAIGHTFORWARD PREPARATION OF (2E,4Z)-2,4-HEPTADIEN-1-OL AND (2E,4Z)-2,4-HEPTADIENAL

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A concise synthesis of (2E,4Z)-2,4-heptadien-l-ol and (2E,4Z)-2,4-heptadienal is presented. Commercially available (Z)-2-penten-l-ol was converted to ethyl-(2E,4Z)-2,4-heptadienoate by reaction with activated MnO2 and (carboethoxymethylene)triphenylphosphorane in the presence of benzoic acid as a c...

  13. New 2-aryl-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-4-one derivatives as diuretics.

    PubMed

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

    1993-12-01

    2-Aryl-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-4-one derivatives having various substituents at the 4'-position, H or methyl at 1,3-positions and nitro or amino at 6-position were prepared and tested for their diuretic, natriuretic and kaliuretic activities on male Wistar rats at a dosage of 25 mg/kg or less. 2-(3-Pyridyl) derivatives were inactive. 1,3-Dimethyl-6-nitro-2-phenyl derivatives (1) were active depending on the electronic character of the 4'-substituent but at the same time were sodium-sparing. However, 1(H),3(H)-6-nitro-2-phenyl derivatives (2) were generally inactive as diuretics but active as potassium-sparing drugs. 6-Amino-1(H),3(H)-2-phenyl derivatives (4) were active as diuretics depending on dipolar moment of the substituent at the 4'-position, and induced moderate potassium release. The 6-amino-2-(4-trifluoromethylphenyl)-1, 2,3,4-tetrahydropyrido [2,3-d]pyrimidin-4-one (4f) remained active up to a dosage of 3 mg/kg. The structure-activity relationships were carried out in light of the adaptative least squares (ALS) method and discriminant functions for diuretic compounds were established. PMID:8141821

  14. VIEW OF APALACHICOLA RIVER BRIDGE SPANS 1, 2, 3, 4, ...

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

    VIEW OF APALACHICOLA RIVER BRIDGE SPANS 1, 2, 3, 4, AND 5, EAST SIDE, FROM SOUTH SHORE OF RIVER (LIBERTY COUNTY SIDE), FACING WEST - Apalachicola River Bridge, State Route 20 spanning the Apalachicola River, Blountstown, Calhoun County, FL

  15. Di(hydroxyphenyl)- 1,2,4-triazole monomers

    NASA Technical Reports Server (NTRS)

    Connell, John W. (Inventor); Hergenrother, Paul M. (Inventor); Wolf, Peter (Inventor)

    1993-01-01

    The di(hydroxyphenyl)- 1,2,4-triazole monomers were first synthesized by reacting bis (4-hydroxyphenyl) hydrazide with aniline hydrochloride at 250 C in the melt and also by reacting 1,3 or 1,4-bis- (4-hydroxyphenyl)- phenylene- dihydrazide with 2 moles of aniline hydrochloride in the melt. Purification of the di(hydroxyphenyl)- 1,2,4-triazole monomers was accomplished by recrystallization. Poly (1,2,4-triazoles) (PT) were prepared by the aromatic nucleophilic displacement reaction of di(hydroxyphenyl)- 1,2,4-triazole monomers with activated aromatic dihalides or activated aromatic dinitro compounds. The reactions were carried out in polar aprotic solvents such as sulfolane or diphenylsulfone using alkali metal bases such as potassium carbonate at elevated temperatures under nitrogen. This synthetic route has provided high molecular weight PT of new chemical structure, is economically and synthetically more favorable than other routes, and allows for facile chemical structure variation due to the availability of a large variety of activated aromatic dihalides.

  16. 1,2-Dialkyl-4-pyrazolidinethiols as potential antiradiation agents.

    PubMed

    Kornet, M J; Daniels, R

    1979-10-01

    The reaction between 3-chloropropylene sulfide and the 1,2-dialkylhydrazines was employed to prepare a series of 1,2-dialkyl-4-pyrazolidinethiols. Evidence is presented to support the structure proposed for the product. These mercaptoheterocycles are related to the beta-mercaptoethylamines and were prepared as potential radiation protective agents. No significant activity was observed. PMID:512875

  17. C2H2F4 1,1,1,2-Tetrafluoroethane

    NASA Astrophysics Data System (ADS)

    Demaison, J.

    This document is part of Part 1 of Subvolume D 'Asymmetric Top Molecules' of Volume 29 'Molecular Constants Mostly from Microwave, Molecular Beam, and Sub-Doppler Laser Spectroscopy' of Landolt-Börnstein - Group II 'Molecules and Radicals'.

  18. 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.

  19. The Planar Blatter Radical: Structural Chemistry of 1,4-Dihydrobenzo[e][1,2,4]triazin-4-yls.

    PubMed

    Kaszyński, Piotr; Constantinides, Christos P; Young, Victor G

    2016-09-01

    Two planarized analogues of the prototypical Blatter radical (1), peri-annulated 1S and 1O , are demonstrated and provide a new platform for molecular and supramolecular engineering, and for tuning electronic and magnetic properties of the radical. Planarization of 1 results in bathochromic shift to the near-IR region, greater spin delocalization, and anodic shift of the reduction potential only for 1S . Magnetization studies revealed nearly ideal paramagnetic behavior at high temperatures for both radicals 1S and 1O with one-dimensional ferromagnetic interaction in the former (2J=14.4 cm(-1) ) and antiferromagnetic interactions in 1O at low temperatures. PMID:27513889

  20. Structural basis of the impact sensitivities of 1-picryl-1,2,3-triazole, 2-picryl-1,2,3-triazole, 4-nitro-1-picryl-1,2,3-triazole, and 4-nitro-2-picryl-1,2,3-triazole

    SciTech Connect

    Storm, C.B.; Ryan, R.R.; Ritchie, J.P.; Hall, J.H.; Bachrach, S.M. )

    1989-01-26

    The isomeric pairs 1-picryl-1,2,3-triazole, 2-picryl-1,2,3-triazole and 4-nitro-1-picryl-1,2,3-triazole, 4-nitro-1-picryl-1,2,3-triazole differ dramatically in their impact sensitivity. Since these pairs of compounds have identical oxygen balance this strongly suggests that there is a difference in the decomposition mechanism. The authors report here the x-ray crystal structure, molecular orbital calculations, and {sup 13}C and {sup 1}H NMR spectra of the four compounds. The picryl substituents are essentially identical in all four cases. The most significant structural difference in the X-ray structures and in the molecular orbital calculations is a decrease in the N2-N3 bond length, accompanied by a lengthening of the adjacent bonds, in the two 1-picryl isomers relative to the corresponding bond lengths in the 2-picryl isomers. Molecular orbital calculations show that this leads to a low activation energy for the elimination of N{sub 2} from the 1-picryl isomers. They suggest that this initial step then leads to a reactive intermediate and is responsible for the large difference in sensitivity.

  1. Synthesis of N1-tritylethane-1,1,2,2-d4-1,2-diamine: a novel mono-protected C-deuterated ethylenediamine synthon

    SciTech Connect

    Yang, Jun; Hong, Kunlun; Bonnesen, Peter V

    2012-01-01

    A convenient and high-yield synthesis for N1-tritylethane-1,1,2,2-d4-1,2-diamine, a novel mono-protected ethylenediamine-C-d4, is reported. N1-tritylethane-1,1,2,2-d4-1,2-diamine was prepared in three steps from ethylene oxide-d4 in a combined yield in the range 68-76%. Also reported is a synthesis of ethylenediamine-C-d4 in two steps from 1,2-dibromoethane-d4 in a combined yield in the range 61-65%.

  2. 4:2:1 conduction of an AF initiating trigger

    PubMed Central

    Kojodjojo, Pipin; Chong, Eric; Lim, Toon Wei; Seow, Swee Chong

    2015-01-01

    A 44 year old male with idiopathic dilated cardiomyopathy was undergoing persistent atrial fibrillation (AF) ablation. Following antral ablation, AF terminated into a regular narrow complex rhythm. Earliest activation was mapped to a focus in the superior vena cava (SVC) which was conducted in a 2:1 ratio to the atria which in turn was conducted with 2:1 ratio to the ventricles, resulting in an unusual 4:2:1 conduction of the SVC tachycardia. 1:1 conduction of the SVC tachycardia to the atrium preceded initiation of AF. During AF, SVC tachycardia continued unperturbed. Sinus rhythm was restored following catheter ablation of the focus. PMID:27134438

  3. Method for preparation of 7-hydroxy-1,2,3,4-tetrahydroquinoline from 1,2,3,4-tetrahydroquinoline

    DOEpatents

    Field, George; Hammond, Peter R.

    1994-01-01

    Methods for the efficient preparation of 7-hydroxy-1,2,3,4-tetrahydroquinoline include a first method in which the acylation of m-aminophenol obtains a lactam which is reduced to give the desired quinoline and a second method in which tetrahydroquinoline is nitrated and hydrogenated and then hydrolyzed to obtain the desire quinoline. 7-hydroxy-1,2,3,4-tetrahydroquinoline is used in the efficient synthesis of four lasing dyes of the rhodamine class.

  4. Method for preparation of 7-hydroxy-1,2,3,4-tetrahydroquinoline from 1,2,3,4-tetrahydroquinoline

    DOEpatents

    Field, G.; Hammond, P.R.

    1994-02-01

    Methods for the efficient preparation of 7-hydroxy-1,2,3,4-tetrahydroquinoline include a first method in which the acylation of m-aminophenol obtains a lactam which is reduced to give the desired quinoline and a second method in which tetrahydroquinoline is nitrated and hydrogenated and then hydrolyzed to obtain the desire quinoline. 7-hydroxy-1,2,3,4-tetrahydroquinoline is used in the efficient synthesis of four lasing dyes of the rhodamine class.

  5. 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

  6. A series of substituted (2E)-3-(2-fluoro-4-phenoxyphenyl)-1-phenylprop-2-en-1-ones.

    PubMed

    Chopra, Deepak; Mohan, T P; Vishalakshi, B; Row, T N Guru

    2007-12-01

    In the molecular structures of a series of substituted chalcones, namely (2E)-3-(2-fluoro-4-phenoxyphenyl)-1-phenylprop-2-en-1-one, C21H15FO2, (I), (2E)-3-(2-fluoro-4-phenoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one, C21H14F2O2, (II), (2E)-1-(4-chlorophenyl)-3-(2-fluoro-4-phenoxyphenyl)prop-2-en-1-one, C21H14ClFO2, (III), (2E)-3-(2-fluoro-4-phenoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one, C22H17FO2, (IV), and (2E)-3-(2-fluoro-4-phenoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one, C22H17FO3, (V), the configuration of the keto group with respect to the olefinic double bond is s-cis. The molecules pack utilizing weak C-H...O and C-H...pi intermolecular contacts. Identical packing motifs involving C-H...O interactions, forming both chains and dimers, along with C-H...pi dimers and pi-pi aromatic interactions are observed in the fluoro, chloro and methyl derivatives. PMID:18057618

  7. 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

  8. 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.

  9. Photochemistry of 4,4-dimethyl-1-mesityl-2-pentyn-1-one

    SciTech Connect

    Agosta, W.C.; Caldwell, R.A.; Jay, J.; Johnston, L.J.; Venepalli, B.R.; Scaiano, J.C.; Singh, M.; Wolff, S.

    1987-05-13

    The photochemistry of 4,4-dimethyl-1-mesityl-2-pentyn-1-one (7) in solution has been examined by using a combination of product studies, quantum yield measurements, and laser flash photolysis techniques. The main products of reaction are the indanones 10 and 11, believed to be formed via the intermediacy of carbene 9. Transient phenomena are dominated by the photoenolization of the parent ketone 7, which occurs following hydrogen abstraction by the triplet leading to biradical (or triplet enol) 8. The biradical has a lifetime of 38 +/- 4 ns in methanol and 45 +/- 7 ns in heptane (for 7D) at room temperature. Biradical decay leads to a mixture of enols 18Z and 18E. The syn enol 18Z usually accounts for >90% of the mixture and decays with first-order kinetics with k/sub d/ = 3.7 x 10/sup 6/ s/sup -1/ in hexane in at 293 K. For comparison the deuterio analogue 18Z-D decayed with k/sub d/ = 3.7 x 10/sup 6/ s/sup -1/ under the same experimental conditions. The anti enol was extremely long-lived, and under carefully controlled conditions its lifetime was 22 s in hexane at room temperature.

  10. MULTIGENERATION STUDY OF 1,2,4-TRICHLOROBENZENE IN RATS

    EPA Science Inventory

    Rats were continuously exposed to 0, 25, 100, or 400 ppm 1,2,4-trichlorobenzene (TCB) in the drinking water, beginning with birth of the Fo generation and continuing through weaning of the F2 generation. These studies demonstrate that chronic or acute doses of TCB can produce adr...

  11. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  12. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  13. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  14. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  15. 40 CFR 180.450 - Beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. 180.450 Section 180.450 Protection of...-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; tolerances for residues. (a) General. Tolerances are established for...-ethanol (triadimenol) and its butanediol metabolite,...

  16. 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

  17. C2H2F4 1,1,2,2-Tetrafluoroethane

    NASA Astrophysics Data System (ADS)

    Demaison, J.

    This document is part of Part 1 of Subvolume D 'Asymmetric Top Molecules' of Volume 29 'Molecular Constants Mostly from Microwave, Molecular Beam, and Sub-Doppler Laser Spectroscopy' of Landolt-Börnstein - Group II 'Molecules and Radicals'.

  18. Indiana Reading List. [Levels 1, 2, 3, and 4].

    ERIC Educational Resources Information Center

    Indiana State Dept. of Education, Indianapolis.

    This reading list is designed as a companion piece to Indiana's Academic Standards in English/Language Arts and is organized on four levels: Level 1, Grades K-2; Level 2, Grades 3-5; Level 3, Grades 6-8; and Level 4, Grades 9-12. It contains titles and authors for approximately 800 works. The Level 1 Reading List contains these sections: fiction…

  19. Synthesis of 1,1'-dinitro-3,3'-azo-1,2,4-triazole

    SciTech Connect

    Lee, K.Y.

    1985-04-01

    A novel compound has been prepared and is a candidate for high-energy propellant applications. The 1,1'-dinitro-3,3'-azo-1,2,4-triazole (N-DNAT) has a density of 1.77 g/cm/sup 3/ and can be prepared from inexpensive starting materials.

  20. Photoinduced 1,2,3,4-tetrahydropyridine ring conversions.

    PubMed

    Turovska, Baiba; Lund, Henning; Lūsis, Viesturs; Lielpētere, Anna; Liepiņš, Edvards; Beljakovs, Sergejs; Goba, Inguna; Stradiņš, Jānis

    2015-01-01

    Stable heterocyclic hydroperoxide can be easily prepared as a product of fast oxidation of a 1,2,3,4-tetrahydropyridine by (3)O2 if the solution is exposed to sunlight. The driving force for the photoinduced electron transfer is calculated from electrochemical and spectroscopic data. The outcome of the reaction depends on the light intensity and the concentration of O2. In the solid state the heterocyclic hydroperoxide is stable; in solution it is involved in further reactions. PMID:26664638

  1. Photoinduced 1,2,3,4-tetrahydropyridine ring conversions

    PubMed Central

    Lund, Henning; Lūsis, Viesturs; Lielpētere, Anna; Liepiņš, Edvards; Beljakovs, Sergejs; Goba, Inguna; Stradiņš, Jānis

    2015-01-01

    Summary Stable heterocyclic hydroperoxide can be easily prepared as a product of fast oxidation of a 1,2,3,4-tetrahydropyridine by 3O2 if the solution is exposed to sunlight. The driving force for the photoinduced electron transfer is calculated from electrochemical and spectroscopic data. The outcome of the reaction depends on the light intensity and the concentration of O2. In the solid state the heterocyclic hydroperoxide is stable; in solution it is involved in further reactions. PMID:26664638

  2. 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

  3. 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

  4. Synthesis and structure of spiro[2-(2-methylphenyl)-4 H-1,3-benzoxazine-4,2'-adamantane

    NASA Astrophysics Data System (ADS)

    Osyanin, V. A.; Ivleva, E. A.; Rybakov, V. B.; Klimochkin, Yu. N.

    2015-01-01

    Synthesis and an X-ray diffraction study of spiro[2-(2-methylphenyl)-4 H-1,3-benzoxazine-4,2'-adamantane] C24H25NO are performed: monoclinic crystal system, space group P21/ c, a = 13.9424(3) Å, b = 7.56554(17) Å, c = 17.0155(3) Å, β = 99.6457(18)°, Z = 4, V = 1769.45(6) Å3. ρcalcd = 1.244 g/cm3, R = 0.0339 [ T = 100(2) K]. The oxazine ring of the molecule adopts the boat conformation. The bond lengths and angles are standard for this class of compounds.

  5. Anxiety Self Report (ASR (1,2,3,4,). X

    ERIC Educational Resources Information Center

    Parsons, Jane S.

    The Anxiety Self Report (ASR 1,2,3,4) is provided, followed by information about the report. The ASR is discussed as to its development, description, response bias, scoring procedures, reliability, stability, validity, and correlation between the ASR and the Manifest Anxiety Scale. (For related documents, see TM 002 928, 929.) (DB)

  6. Fluorinated banana-shaped 1,2,4-oxadiazoles

    NASA Astrophysics Data System (ADS)

    Karamysheva, L. A.; Agafonova, I. F.; Geivandova, T. A.; Torgova, Sofia I.; Becchi, M.

    2002-06-01

    A series of banana-shaped diesters derivated of 3,5-bis-(p- hydroxyphenyl)-1,2;4-oxadiazole and p-alkyloxy- fluoro(difluoro)benzoic acids were synthesized and investigated by optical microscopy and DSC method. The influence of the alkyloxy-substituent lengths and of the F- group position in the molecule on its mesomorphic properties is discussed.

  7. Preparation of 1,1'-dinitro-3,3'-azo-1,2,4-triazole

    DOEpatents

    Lee, Kien-Yin

    1986-01-01

    A new high density composition of matter, 1,1'-dinitro-3,3'-azo-1,2,4-triazole, has been synthesized using inexpensive, commonly available compounds. This compound has been found to be an explosive, and its use as a propellant is anticipated.

  8. 4,4′-Bipyridinium bis(perchlorate)–4-aminobenzoic acid–4,4′-bipyridine–water (1/4/2/2)

    PubMed Central

    Meng, Qun-Hui; Han, Lu; Hou, Jian-Dong; Luo, Yi-Fan; Zeng, Rong-Hua

    2009-01-01

    In the structure of the title compound, C10H10N2 22ClO4 −·4C7H7NO2·2C10H8N2·2H2O, the 4,4′-bipyridinium cation has a crystallographically imposed centre of symmetry. The cation is linked by N—H⋯N hydrogen bonds to adjacent 4,4′-bipyridine mol­ecules, which in turn inter­act via O—H⋯N hydrogen bonds with 4-amino­benzoic acid mol­ecules, forming chains running parallel to [30]. The chains are further connected into a three-dimensional network by N—H⋯O and O—H⋯O hydrogen-bonding inter­actions involving the perchlorate anion, the water mol­ecules and the 4-amino­benzoic acid mol­ecules. In addition, π–π stacking inter­actions with centroid–centroid distances ranging from 3.663 (6) to 3.695 (6) Å are present. The O atoms of the perchlorate anion are disordered over two sets of positions, with refined site occupancies of 0.724 (9) and 0.276 (9). PMID:21581593

  9. 40 CFR 721.10294 - Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-dimethylethyl)-4-methyl-. 721.10294 Section 721.10294 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.10294 Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-. (a) Chemical... cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl- (PMN P-11-580; CAS No. 163119-16-2) is subject to...

  10. 40 CFR 721.10294 - Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-dimethylethyl)-4-methyl-. 721.10294 Section 721.10294 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.10294 Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-. (a) Chemical... cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl- (PMN P-11-580; CAS No. 163119-16-2) is subject to...

  11. 40 CFR 721.10294 - Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-dimethylethyl)-4-methyl-. 721.10294 Section 721.10294 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY... Specific Chemical Substances § 721.10294 Cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl-. (a) Chemical... cyclohexanol, 2,6-bis(1,1-dimethylethyl)-4-methyl- (PMN P-11-580; CAS No. 163119-16-2) is subject to...

  12. 2-[4-(1H-1,2,4-Triazol-1-yl)phen­yl]-1H-benzimidazole

    PubMed Central

    Cheng, Long-Huai; Zheng, Zheng; Han, Zhi-Li; Wu, Zhi-Chao; Zhou, Hong-Ping

    2012-01-01

    In the title compound, C15H11N5, the benzimidazole ring system is nearly planar [maximum deviation = 0.039 (2) Å], and is oriented at a dihedral angle of 28.85 (10)° with respect to the benzene ring; the dihedral angle between the triazole and benzene rings is 17.30 (15)°. In the crystal N—H⋯N hydrogen bonds link the mol­ecules into chains. Weak C—H⋯N inter­actions are also present. PMID:23125686

  13. 1-{(Z)-1-[3-(4-Bromo-phen-oxy)prop-oxy]-1-(2,4-difluoro-phen-yl)prop-1-en-2-yl}-1H-1,2,4-triazol-4-ium nitrate.

    PubMed

    Shen, Fei; Guo, Song; Luan, Yuan-Yuan; Wang, Kai; Hu, Yong-Hong

    2012-07-01

    In the title mol-ecular salt, C(20)H(19)BrF(2)N(3)O(2) (+)·NO(3) (-), the N atom at position 4 of the heterocyclic ring is protonated. The triazole ring makes dihedral angles of 96.6 (4) and 54.4 (3)° with the 4-bromo-phenyl and 2,4-difluoro-phenyl rings, respectively, and the mol-ecule adopts a Z conformation about the C=C double bond. In the crystal, cations and anions are linked by N-H⋯O and C-H⋯O hydrogen bonds. PMID:22807838

  14. Synthesis and antiestrogenic activity of [3,4-dihydro-2-(4-methoxyphenyl)-1-naphthalenyl][4-[2-(1-pyrrolidinyl)ethoxy]-phenyl]methanone, methanesulfonic acid salt.

    PubMed

    Jones, C D; Suarez, T; Massey, E H; Black, L J; Tinsley, F C

    1979-08-01

    Acylation of the sodio anion of beta-tetralone with phenyl anisoate, followed by a Grignard reaction of the resultant 4 with 4-methoxyphenylmagnesium bromide, gave rise to two novel dihydronaphthalene isomers 5 and 6. Regioselective demethylation of either 5 or 6 by NaSEt produced [3,4-dihydro-2-(4-methoxyphenyl)-1-naphthalenyl](4-hydroxyphenyl)methanone (7). Etherification of the phenolic group of 7 by N-(2-chloroethyl)pyrrolidine and subsequent methanesulfonate salt formation provided [3,4-dihydro-2-(4-methoxyphenyl)-1-maphthalenyl

  15. Preparation of crosslinked 1,2,4-oxadiazole polymer

    NASA Technical Reports Server (NTRS)

    Rosser, R. W.; Shalhoub, I. M.; Kwong, H. (Inventor)

    1981-01-01

    New crosslinked 1,2,4-oxadiazole elastomers were prepared by thermally condensing a monomer having the formula H2N(HON)C-R-Q, wherein Q is a triazine ring-forming group such as nitrile or amidine or a mixture of such group with amidoxime, or a mixture of said monomer with R C(NOH)NH2 sub 2 with R in these formulas standing for a bivalent organic radical. In the monomer charge, the overall proportions of amidoxime groups to triazine ring-forming groups varies depending on the extent of crosslinking desired in the final polymer.

  16. SAFT 4{1/2} inch nickel hydrogen battery cells

    SciTech Connect

    Duquesne, D.; Lacout, B.; Sennet, A.

    1995-12-31

    SAFT Advanced Batteries has now produced over 400 high capacity 4{1/2} inch Nickel Hydrogen Battery Cells for flight programs. The 4.5 inch diameter, rabbit-ear cell design is designed to provide the anticipated energy required at the lowest practical weight. SAFT has incorporated into the design of the dry-powder nickel electrode, truly hermetic ceramic to metal seals, qualified terminal feedthroughs, high reliability mechanical design, composite pure platinum negative electrode, and zircar separator, plus more than 25 years experience in aerospace nickel cell technology, resulting in a 4{1/2} inch configuration with the 3{1/2} inch cell design carryover heritage. General performance requirements for GEO missions that SAFT cells meet are 15 years in orbit lifetime, 80% DOD, low mass to energy ratios, and flexible capacity by modifying number of electrodes in the stack. This design is qualified for geostationary orbits based on SAFT`s 3{1/2} inch qualification heritage, design verification, and cycling performed by customer Space Systems/LORAL in support of the INTELSAT VIIA and N-STAR flight programs.

  17. Experimental vibrational spectra and computational study of 1,4-diazabicyclo[2.2.2]octane

    NASA Astrophysics Data System (ADS)

    Kovalenko, V. I.; Akhmadiyarov, A. A.; Vandyukov, A. E.; Khamatgalimov, A. R.

    2012-11-01

    The FT-IR and FT-Raman spectra of the colorless crystals of the 1,4-diazabicyclo[2.2.2]octane (DABCO) were recorded in the region 4000-400 cm-1 and 3600-20 cm-1 respectively. The assignment of the bands in the vibrational spectra has been made on the basis of quantum-chemical calculations. Detailed description of less characteristic skeletal modes is given using the visualization of the calculated vibrations.

  18. Reductive dechlorination of 2,4-dichlorobenzoate to 4-chlorobenzoate and hydrolytic dehalogenation of 4-chloro-, 4-bromo-, and 4-iodobenzoate by Alcaligenes denitrificans NTB-1.

    PubMed Central

    van den Tweel, W J; Kok, J B; de Bont, J A

    1987-01-01

    Alcaligenes denitrificans NTB-1, previously isolated on 4-chlorobenzoate, also utilized 4-bromo-, 4-iodo-, and 2,4-dichlorobenzoate but not 4-fluorobenzoate as a sole carbon and energy source. During growth, stoichiometric amounts of halide were released. Experiments with whole cells and cell extracts revealed that 4-bromo- and 4-iodobenzoate were metabolized like 4-chlorobenzoate, involving an initial hydrolytic dehalogenation yielding 4-hydroxybenzoate, which in turn was hydroxylated to 3,4-dihydroxybenzoate. The initial step in the metabolism of 2,4-dichlorobenzoate was catalyzed by a novel type of reaction for aerobic organisms, involving inducible reductive dechlorination to 4-chlorobenzoate. Under conditions of low and controlled oxygen concentrations, A. denitrificans NTB-1 converted all 4-halobenzoates and 2,4-dichlorobenzoate almost quantitatively to 4-hydroxybenzoate. PMID:3579283

  19. 4. Threefourths view of span 2 and 1. Showing timber ...

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

    4. Three-fourths view of span 2 and 1. Showing timber deck resting on the floor stringers. Also note differences in stringer floor beam construction. In span 1, the stringers are connected to the side of the floor beams. Spans 2 and 3 the stringer bear on top of the floor beam. Also note non-continuous eye bar construction through the panel points on the bottom chord. - Bridge No. 33.3, Spanning Elk River at Milepost JC-33.3, Fayetteville, Lincoln County, TN

  20. 2,4-Dinitro-1-phenoxy­benzene

    PubMed Central

    Du, Zhen-Ting; Xu, Yan; Yu, Hong-Rui; Li, Yong

    2010-01-01

    The title compound, C12H8N2O5, was obtained by the reaction of 1-chloro-2,4-dinitro­benzene and phenol in the presence of potassium carbonate. The nitro-substituted benzene ring lies on a mirror plane, with one NO2 group in the same plane and the other disordered across this plane. The phenoxy­benzene unit is placed perpendicular to this mirror, resulting in an exact orthogonal relationship between the phenyl and benzene rings in the mol­ecule. The crystal packing exhibits no significantly short inter­molecular contacts. PMID:21579833

  1. Bis(4H-1,2,4-triazol-3-yl)disulfane

    PubMed Central

    Liu, Dongsheng; Xu, Yaping; Li, Xinfa; Ying, Shaoming; Chen, Wentong

    2008-01-01

    The title compound, C4H4N6S2, was synthesized by the reaction of 3-mercapto-1H-1,2,4-triazole with sodium hydrox­ide in ethanol. The mol­ecule possesses a crystallographically imposed twofold axis. Inter­molecular N—H⋯N hydrogen bonds link the mol­ecules into chains along the c axis. PMID:21200812

  2. 1,2,4-triazolium-cation-based energetic salts.

    PubMed

    Darwich, Chaza; Klapötke, Thomas M; Sabaté, Carles Miró

    2008-01-01

    3,4,5-Triamino-1,2,4-triazole (guanazine, 1) can be readily methylated with methyl iodide yielding methylguanazinium iodide (2). Salts containing the novel methylguanazinium cation with energetic anions were synthesised by metathesis reactions with silver azide (3), silver nitrate (4), silver perchlorate (5), sodium 5,5'-azotetrazolate (6), silver 5-nitrotetrazolate (7) and silver dinitramide (8), yielding a new family of heterocycle-based salts, which were fully characterised by analytical (mass spectrometry and elemental analysis) and spectroscopic methods (IR, Raman and NMR). In addition, the molecular structures of all compounds were confirmed by X-ray analysis, revealing extensive hydrogen-bonding in the solid state and densities between 1.399 (3) and 1.669 g cm(-3) (5). The hydrogen-bonded ring motifs are discussed in the formalism of graph-set analysis for hydrogen-bond patterns and compared to each other. Preliminary sensitivity testing of the crystalline compounds indicate surprisingly low sensitivities to both friction and impact, the highest friction and shock sensitivity being found for the perchlorate (5, 220 N) and the dinitramide (8, 20 J) salts, respectively. In addition, DSC analysis was used to assess the thermal stabilities of the compounds: 3-6 melt above 200 degrees C with concomitant decomposition, whereas 7 and 8 have clearly defined melting points at 162 and 129 degrees C, respectively, and with decomposition occurring about 30 degrees C above the melting point. Lastly all compounds have positive calculated heats of formation between 336 (4) and 4070 kJ kg(-1) (6) and calculated detonation velocities in the range between 8330 (7) and 8922 m s(-1) (6) making them of interest as new highly energetic materials with low sensitivity. PMID:18523937

  3. 40 CFR 721.10263 - Phenol, 4-(1,1-dimethylethyl)-2-nitro-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phenol, 4-(1,1-dimethylethyl)-2-nitro... Specific Chemical Substances § 721.10263 Phenol, 4-(1,1-dimethylethyl)-2-nitro-. (a) Chemical substance and...-dimethylethyl)-2-nitro- (PMN P-09-634; CAS No. 3279-07-0) is subject to reporting under this section for...

  4. 40 CFR 721.10263 - Phenol, 4-(1,1-dimethylethyl)-2-nitro-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Phenol, 4-(1,1-dimethylethyl)-2-nitro... Specific Chemical Substances § 721.10263 Phenol, 4-(1,1-dimethylethyl)-2-nitro-. (a) Chemical substance and...-dimethylethyl)-2-nitro- (PMN P-09-634; CAS No. 3279-07-0) is subject to reporting under this section for...

  5. 40 CFR 721.10263 - Phenol, 4-(1,1-dimethylethyl)-2-nitro-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 4-(1,1-dimethylethyl)-2-nitro... Specific Chemical Substances § 721.10263 Phenol, 4-(1,1-dimethylethyl)-2-nitro-. (a) Chemical substance and...-dimethylethyl)-2-nitro- (PMN P-09-634; CAS No. 3279-07-0) is subject to reporting under this section for...

  6. Synthesis and resolution of cis-(+/-)-methyl (1R,2S/1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropanecarboxylate [(+/-)-PPCC)]: new sigma receptor ligands with neuroprotective effect.

    PubMed

    Prezzavento, Orazio; Campisi, Agata; Parenti, Carmela; Ronsisvalle, Simone; Aricò, Giuseppina; Arena, Emanuela; Pistolozzi, Marco; Scoto, Giovanna M; Bertucci, Carlo; Vanella, Angelo; Ronsisvalle, Giuseppe

    2010-08-12

    The enantiomers of cis-(+/-)-methyl (1R,2S/1S,2R)-2-[(4-hydroxy-4-phenylpiperidin-1-yl)methyl]-1-(4-methylphenyl)cyclopropanecarboxylate [1, (+/-)-PPCC], a selective sigma ligand, were synthesized. The (+)- and (-)-enantiomers bind predominantly to sigma(1) receptors and have a reduced sigma(2) affinity. Both individually restore the astroglial oxidative status modified by glutamate, counteracting also transglutaminase-2 overexpression. They exhibited in vivo anti-opioid effects on kappa opioid (KOP) receptor-mediated analgesia. Our findings demonstrate that the enantiomers display mainly sigma(1) agonist activity and that they have neuroprotective effects. PMID:20684615

  7. Synthesis, crystal structure, and biological activity of 4-methyl-1,2,3-thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]thiadiazoles.

    PubMed

    Fan, Zhijin; Yang, Zhikun; Zhang, Haike; Mi, Na; Wang, Huan; Cai, Fei; Zuo, Xiang; Zheng, Qingxiang; Song, Haibin

    2010-03-10

    Heterocyclic compounds play an important role as the main sources of lead molecules of agrochemicals. Synthesis and biological activity of thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]-thiadiazoles were seldom reported. To find novel lead compounds with various biological activities, a series of 6-substituted-3-(4-methyl-1,2,3-thiadiazolyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadizoles were rationally designed and synthesized according to the principle of combinations of bioactive substructures by the condensation of 3-(4-methyl-1,2,3-thiadiazolyl)-4-amino-1,2,4-triazole-5-thione with various carboxylic acids and phosphorus oxychloride. All newly synthesized compounds were identified by proton nuclear magnetic resonance ((1)H NMR), infrared spectroscopy (IR), electroionization mass spectrometry (EI/MS), and elementary analysis. The crystal structure of 3-(4-methyl-1,2,3-thiadiazolyl)-6-(4-methylphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadizole was determined by X-ray diffraction crystallography. In this crystal, two intermolecular hydrogen bonds (N2...H-C12 and N3...H-C13), a weak intermolecular interaction (S...S), and the weak ppi-ppi intermolecular interaction were observed. Fungicide screening indicated that all of the target compounds showed certain extent of growth inhibition against fungi tested. 3-(4-Methyl-1,2,3-thiadiazolyl)-6-n-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole and 3-(4-methyl-1,2,3-thiadiazolyl)-6-trichloromethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole were found to have potential wide spectrum of fungicide activity. The median effective concentrations (EC(50)) detected for 3-(4-methyl-1,2,3-thiadiazolyl)-6-trichloromethyl[1,2,4]triazolo[3,4-b][1,3,4]thiadizole to six fungi were from 7.28 micromol/L against Pellicularia sasakii (Shirai) to 42.49 micromol/L against Alternaria solani . The results indicated that thiadiazole-containing 1,2,4-triazolo[3,4-b][1,3,4]-thiadiazoles were potential fungicide lead compounds. PMID:20014761

  8. 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...

  9. 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

  10. A Palladium-Catalyzed Method for the Synthesis of 2-(α-Styryl)-2,3-dihydroquinazolin-4-ones and 3-(α-Styryl)-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxide: Access to 2-(α-Styryl)quinazolin-4(3H)-ones and 3-(α-Styryl)-1,2,4-benzothiadiazine-1,1-dioxides.

    PubMed

    Kundu, Priyanka; Mondal, Amrita; Chowdhury, Chinmay

    2016-08-01

    An efficient synthesis of 2-(α-styryl)-2,3-dihydroquinazolin-4-ones and 3-(α-styryl)-3,4-dihydro-1,2,4-benzothiadiazine-1,1-dioxides has been achieved in 39-94% yield through palladium-catalyzed cyclocondensation of aryl/vinyl iodides with allenamides 13-15 and 22, respectively. Base treatment of the N-tosylated products provides an easy access to 2-(α-styryl)quinazolin-4(3H)-ones and 3-(α-styryl)-1,2,4-benzothiadiazine-1,1-dioxides, hitherto unknown heterocycles. The method has been tested with phenyl substituted allenamides, applied for bis-heteroannulation, and used in the preparation of analogues of the natural product Luotonin F. PMID:27454621

  11. 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

  12. Complexation of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide with nickel nitrate in acetone

    NASA Astrophysics Data System (ADS)

    Zhiltsova, E. P.; Lukashenko, S. S.; Ibatullina, M. R.; Kutyreva, M. P.; Zakharova, L. Ya.

    2016-07-01

    The complexation of 1-hexadecyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide with Ni(II) nitrate in acetone is studied by means of spectrophotometry (the Job-Ostromisslensky technique and molar ratios). The formation of 3: 1 and 1: 1 ligand: metal complexes is established and confirmed by mathematical modeling. The stability constants of the complexes and the change in the Gibbs free energy are determined.

  13. Synthesis and enantioselectivity of optically active 1- and 3-substituted 4-phenyl-1,2,3,4-tetrahydroisoquinolin-4-ols and related compounds as norepinephrine potentiators.

    PubMed

    Kihara, M; Ikeuchi, M; Adachi, S; Nagao, Y; Moritoki, H; Yamaguchi, M; Taira, Z

    1995-09-01

    Optically active 1,2-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-4-ols (1R,4R-3a and 1S,4S-3b, 1S,4R-4a, and 1R,4S-4b) and 2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolines (4S-5a and 4R-5b) were prepared in order to examine the effects of the 1-, 3-, and 4-substituents of 2-methyl-4-phenyl- 1,2,3,4-tetrahydroisoquinolin-4-ol (PI-OH) (1) on the enantioselectivity for norepinephrine (NE) potentiating activity. The conformations and absolute configurations of 3-5 were determined from their 1H-NMR and circular dichroism (CD) spectra and by single-crystal X-ray diffractometric analysis. The NE potentiating activity of the optically active 3-5 and previously prepared 3-methyl derivatives (3R,4R-6a and 3S,4S-6b) of PI-OH were tested. The results show that compounds 3, 4, and 6 had high enantioselectivity for NE potentiation: the 4R series of the enantiomers exhibited activity but not the 4S-enantiomers. The activity of the 4-desoxy compound 5 also resided exclusively in the 4S-enantiomer. These findings suggest the presence of a specific receptor for NE uptake, and the enantiomers 3a, 4a, 5a, and 6a may be antagonistic at this NE uptake receptor. PMID:7586079

  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. The discovery of (2R,4R)-N-(4-chlorophenyl)-N- (2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-methoxypyrrolidine-1,2-dicarboxamide (PD 0348292), an orally efficacious factor Xa inhibitor.

    PubMed

    Kohrt, Jeffrey T; Bigge, Christopher F; Bryant, John W; Casimiro-Garcia, Agustin; Chi, Liguo; Cody, Wayne L; Dahring, Tawny; Dudley, Danette A; Filipski, Kevin J; Haarer, Staci; Heemstra, Ron; Janiczek, Nancy; Narasimhan, Lakshmi; McClanahan, Thomas; Peterson, J Thomas; Sahasrabudhe, Vaisheli; Schaum, Robert; Van Huis, Chad A; Welch, Kathleen M; Zhang, Erli; Leadley, Robert J; Edmunds, Jeremy J

    2007-08-01

    Herein, we report the discovery of novel, proline-based factor Xa inhibitors containing a neutral P1 chlorophenyl pharmacophore. Through the additional incorporation of 1-(4-amino-3-fluoro-phenyl)-1H-pyridin-2-one 22, as a P4 pharmacophore, we discovered compound 7 (PD 0348292). This compound is a selective, orally bioavailable, efficacious FXa inhibitor that is currently in phase II clinical trials for the treatment and prevention of thrombotic disorders. PMID:17683371

  16. Thermal rearrangements in 1,2-poly/1,4-hexadiene/s

    NASA Technical Reports Server (NTRS)

    Golub, M. A.

    1978-01-01

    The work described was carried out to study the thermal rearrangements of two unsaturated diene polymers - 1,2-poly(cis-1,4-hexadiene) (CHD) and 1,2-poly(trans-1.4-hexadiene) (THD). It is shown that both CHD and THD have a predominatly 1,8 diene structure and seem to cyclize mainly by the (2 + 2) thermal cycloaddition of double bonds, and to a small extent also by sigmatropic rearrangement with hydrogen shift.

  17. 1,1,4,4-Tetra-tert-butyl-1,4-dichloro-2,2,3,3-tetra-phenyl-tetra-silane.

    PubMed

    Otsuka, Kyohei; Ishida, Shintaro; Kyushin, Soichiro

    2012-02-01

    The title compound, C(40)H(56)Cl(2)Si(4), was synthesized by the coupling of 1,1-di-tert-butyl-1,2-dichloro-2,2-diphenyl-disilane with lithium. The asymmetric unit contains one half-mol-ecule, which is completed by an inversion centre. In the mol-ecule, the tetra-silane skeleton adopts a perfect anti conformation and the Si-Si bonds [2.4355 (5) and 2.4328 (7) Å] are longer than the standard Si-Si bond length (2.34 Å). The Si-Si-Si angle [116.09 (2)°] is larger than the tetra-hedral bond angle (109.5°). These long bond lengths and the wide angle are favorable for reducing the steric hindrance among the tert-butyl and the phenyl groups. The dihedral angle between the phenyl rings in the asymmetric unit is 37.36 (8)°. PMID:22347038

  18. 1,1,4,4-Tetra-tert-butyl-1,4-dichloro-2,2,3,3-tetra­phenyl­tetra­silane

    PubMed Central

    Otsuka, Kyohei; Ishida, Shintaro; Kyushin, Soichiro

    2012-01-01

    The title compound, C40H56Cl2Si4, was synthesized by the coupling of 1,1-di-tert-butyl-1,2-dichloro-2,2-diphenyl­disilane with lithium. The asymmetric unit contains one half-mol­ecule, which is completed by an inversion centre. In the mol­ecule, the tetra­silane skeleton adopts a perfect anti conformation and the Si—Si bonds [2.4355 (5) and 2.4328 (7) Å] are longer than the standard Si—Si bond length (2.34 Å). The Si—Si—Si angle [116.09 (2)°] is larger than the tetra­hedral bond angle (109.5°). These long bond lengths and the wide angle are favorable for reducing the steric hindrance among the tert-butyl and the phenyl groups. The dihedral angle between the phenyl rings in the asymmetric unit is 37.36 (8)°. PMID:22347038

  19. 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

  20. Comparative antimalarial activities and ADME profiles of ozonides (1,2,4-trioxolanes) OZ277, OZ439, and their 1,2-dioxolane, 1,2,4-trioxane, and 1,2,4,5-tetraoxane isosteres.

    PubMed

    Wang, Xiaofang; Dong, Yuxiang; Wittlin, Sergio; Charman, Susan A; Chiu, Francis C K; Chollet, Jacques; Katneni, Kasiram; Mannila, Janne; Morizzi, Julia; Ryan, Eileen; Scheurer, Christian; Steuten, Jessica; Santo Tomas, Josefina; Snyder, Christopher; Vennerstrom, Jonathan L

    2013-03-28

    To ascertain the structure-activity relationship of the core 1,2,4-trioxolane substructure of dispiro ozonides OZ277 and OZ439, we compared the antimalarial activities and ADME profiles of the 1,2-dioxolane, 1,2,4-trioxane, and 1,2,4,5-tetraoxane isosteres. Consistent with previous data, both dioxolanes had very weak antimalarial properties. For the OZ277 series, the trioxane isostere had the best ADME profile, but its overall antimalarial efficacy was not superior to that of the trioxolane or tetraoxane isosteres. For the OZ439 series, there was a good correlation between the antimalarial efficacy and ADME profiles in the rank order trioxolane > trioxane > tetraoxane. As we have previously observed for OZ439 versus OZ277, the OZ439 series peroxides had superior exposure and efficacy in mice compared to the corresponding OZ277 series peroxides. PMID:23489135

  1. Window type: paired 2x4 multipaned steel windows flanked by 1x4 ...

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

    Window type: paired 2x4 multipaned steel windows flanked by 1x4 multipaned steel casements, breaking building corner. Raised panel door front entry also illustrated. Ground floor detail Building 19, facing north - Harbor Hills Housing Project, 26607 Western Avenue, Lomita, Los Angeles County, CA

  2. 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

  3. 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...

  4. 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...

  5. 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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

  11. NMR study on cis-N-[4-[4-(1,2-benzisozole-3-yl)-1-piperazinyl] butyl]cyclohexane-1,2-dicarboximide monohydrochloride dihydrate.

    PubMed

    Feng, Yongbin; Lin, Jimao; Lin, Zhenguang; Li, Hongmei

    2006-02-01

    Cis-N-[4-[4-(1,2-benzisozole-3-yl)-1-piperazinyl]butyl]cyclohexane-1,2-dicarboximide monohydrochloride dihydrate was studied spectroscopically. Complete NMR assignments were made using DEPT, H-H COSY, as well as HMQC and HMBC heteronuclear correlation techniques. The hydrochloride salt was found at delta > 10. The dihydrate was present in the region delta 3-4 in DMSO-d6 solvent. Asymmetry carbon C3 brought chemical-shift-nonequivalent of cis-cyclohexanyl group, splitting four systems H1, H1', H2 and H2'. Diamagnetic anisotropy of benzisozolyl group results in three troops peaks of piperazinyl group. PMID:16406787

  12. Crystal structure of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)meth-yl]-2-(thia-zol-4-yl)-1H-benzimidazole.

    PubMed

    Gueddar, Hicham; Bouhfid, Rachid; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen

    2015-12-01

    The benzimidazole ring in the title compound, C16H17N3O2S, is almost planar, with the greatest deviation from the mean plane being 0.032 (1) Å. The fused-ring system makes dihedral angles of 19.91 (7) and 24.51 (8)° with the best plane through each of the thia-zol-4-yl and 1,3-dioxolan-4-yl rings, respectively; the latter exhibits an envelope conformation with the methyl-ene C atom being the flap. Finally, the thia-zol-4-yl ring makes a dihedral angle of 33.85 (9)° with the 1,3-dioxolan-4-yl ring. In the crystal, mol-ecules are connected by a pair of C-H⋯π(imidazole) inter-actions to form centrosymmetric aggregates. PMID:26870546

  13. 1,4-Dibromo-butane-2,3-dione.

    PubMed

    Zai, De-Xin

    2012-11-01

    The asymmetric unit of the title compound, C(4)H(4)Br(2)O(2), contains one half-mol-ecule, being located about a centre of inversion. In the crystal, there are no significant inter-molecular inter-actions. PMID:23284543

  14. Spectral and quantum chemical studies on 1,3-bis(N1-4-amino-6-methoxypyrimidinebenzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane and its erbium complex

    NASA Astrophysics Data System (ADS)

    Al-Mogren, Muneerah M.; Alaghaz, Abdel-Nasser M. A.; El-Gogary, Tarek M.

    2014-01-01

    Novel 1,3-bis(N1-4-amino-6-methoxypyrimidine-benzenesulfonamide-2,2,4,4-ethane-1,2-dithiol)-2,4-dichlorocyclodiphosph(V)azane (L), was prepared and their coordinating behavior towards the lanthanide ion Er(III) was studied. The structures of the isolated products are proposed based on elemental analyses, IR, UV-VIS., 1H NMR, 13C NMR, 31P NMR, SEM, XRD, mass spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA). Computational studies have been carried out at the DFT-B3LYP/6-31G(d) level of theory on the structural and spectroscopic properties of L and its binuclear Er(III) complex. Different tautomers of the ligand were optimized at the ab initio DFT level. Keto-form structure is about 17.7 kcal/mol more stable than the enol form (taking zpe correction into account). Simulated IR frequencies were scaled and compared with that experimentally measured. TD-DFT method was used to compute the UV-VIS spectra which compared by the measured electronic spectra.

  15. 40 CFR 721.10577 - Benzenamine, 5-(1,1-dimethylethyl)-2-[(2-ethylhexyl)thio]-,4-methylbenzenesulfonate (1:1).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzenamine, 5-(1,1-dimethylethyl)-2... Significant New Uses for Specific Chemical Substances § 721.10577 Benzenamine, 5-(1,1-dimethylethyl)-2- -,4... substance identified as benzenamine, 5-(1,1-dimethylethyl)-2- -,4-methylbenzenesulfonate (1:1) (PMN...

  16. 40 CFR 721.10577 - Benzenamine, 5-(1,1-dimethylethyl)-2-[(2-ethylhexyl)thio]-,4-methylbenzenesulfonate (1:1).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzenamine, 5-(1,1-dimethylethyl)-2... Significant New Uses for Specific Chemical Substances § 721.10577 Benzenamine, 5-(1,1-dimethylethyl)-2- -,4... substance identified as benzenamine, 5-(1,1-dimethylethyl)-2- -,4-methylbenzenesulfonate (1:1) (PMN...

  17. Synthesis, antibacterial and antioxidant activities of new 1-alkyl-4-(1-alkyl-4-oxo-1,4-dihydroquinolin-2-yl)pyridinium bromides.

    PubMed

    Kahriman, Nuran; Yaylı, Büşra; Aktaş, Ayça; Iskefiyeli, Zeynep; Beriş, Fatih Şaban; Yaylı, Nurettin

    2013-11-01

    New 1-alkyl-4-(1-alkyl-4-oxo-1,4-dihydroquinolin-2-yl)pyridinium bromides (3a-k) were synthesized from 1,4'-diazaflavone [2-pyridin-4-ylquinolin-4(1H)-one] and evaluated for antibacterial and antioxidant activities. A rapid one-pot preparation of 1,4'-diazaflavone (2) was done from 2'-amino substituted chalcone (1) by intramolecular Michael addition using solvent-free microwave heating. New N,N'-dialkyl substituted (C₅-C₁₅) 1,4'-diazaflavonium bromides were synthesized from compound 2 with corresponding alkyl halides. Compounds 3a-k were active against six bacteria (MIC: 7.8-500.0 μg/mL). They also showed good antioxidant activities in DPPH scavenging (SC₅₀: 45-133 μg/mL) and ferric reducing/antioxidant power (14-141 μM TEAC) tests. The biological activities decreased as alkyl chain length increased. The reason behind the obvious negative effect of alkyl chain elongation is unclear and requires investigations about the intermolecular interactions of these pyridinium salts with bioassay components. PMID:24077525

  18. 40 CFR 721.1630 - 1,2-Ethanediol bis(4-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- -1,2-ethanediyl] bis(oxy)]bis-, bis(4-methylbenzene sulfonate); and ethanol, 2- oxy]ethoxy]...

  19. 40 CFR 721.1630 - 1,2-Ethanediol bis(4-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- -1,2-ethanediyl] bis(oxy)]bis-, bis(4-methylbenzene sulfonate); and ethanol, 2- oxy]ethoxy]...

  20. 40 CFR 721.1630 - 1,2-Ethanediol bis(4-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- -1,2-ethanediyl] bis(oxy)]bis-, bis(4-methylbenzene sulfonate); and ethanol, 2- oxy]ethoxy]...

  1. 40 CFR 721.1630 - 1,2-Ethanediol bis(4-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- -1,2-ethanediyl] bis(oxy)]bis-, bis(4-methylbenzene sulfonate); and ethanol, 2- oxy]ethoxy]...

  2. 40 CFR 721.1630 - 1,2-Ethanediol bis(4-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-methylbenzenesulfonate); 2,2-oxybis-ethane bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- bis-, bis(4-methylbenzenesulfonate); ethanol, 2,2â²- -1,2-ethanediyl] bis(oxy)]bis-, bis(4-methylbenzene sulfonate); and ethanol, 2- oxy]ethoxy]...

  3. Isotope shift of 40,42,44,48Ca in the 4s 2S1/24p 2P3/2 transition

    NASA Astrophysics Data System (ADS)

    Gorges, C.; Blaum, K.; Frömmgen, N.; Geppert, Ch; Hammen, M.; Kaufmann, S.; Krämer, J.; Krieger, A.; Neugart, R.; Sánchez, R.; Nörtershäuser, W.

    2015-12-01

    We report on improved isotope shift measurements of the isotopes {}{40,42,{44,48}}Ca in the 4{{s}}{ }2{{{S}}}1/2\\to 4{{p}}{ }2{{{P}}}3/2 (D2) transition using collinear laser spectroscopy. Accurately known isotope shifts in the 4{{s}}{ }2{{{S}}}1/2\\to 4{{p}}{ }2{{{P}}}1/2(D1) transition were used to calibrate the ion beam energy with an uncertainty of {{Δ }}U≈ +/- 0.25 {{V}}. The accuracy in the D2 transition was improved by a factor of 5-10. A King-plot analysis of the two transitions revealed that the field shift factor in the D2 line is about 1.8(13)% larger than in the D1 transition which is ascribed to relativistic contributions of the 4{{{p}}}1/2 wave function.

  4. Crystallographic analysis of the intact metal centres [3Fe-4S](1+/0) and [4Fe-4S](2+/1+) in a Zn(2+) -containing ferredoxin.

    PubMed

    Frazão, Carlos; Aragão, David; Coelho, Ricardo; Leal, Sónia S; Gomes, Cláudio M; Teixeira, Miguel; Carrondo, Maria Arménia

    2008-03-01

    Detailed structural models of di-cluster seven-iron ferredoxins constitute a valuable resource for folding and stability studies relating the metal cofactors' role in protein stability. The here reported, hemihedric twinned crystal structure at 2.0 A resolution from Acidianus ambivalens ferredoxin, shows an integral 103 residues, physiologically relevant native form composed by a N-terminal extension comprising a His/Asp Zn(2+) site and the ferredoxin (betaalphabeta)(2) core, which harbours intact clusters I and II, a [3Fe-4S](1+/0) and a [4Fe-4S](2+/1+) centres. This is in contrast with the previously available ferredoxin structure from Sulfolofus tokodai, which was obtained from an artificial oxidative conversion with two [3Fe-4S](1+/0) centres and poor definition around cluster II. PMID:18258200

  5. Glutaric acid–2-(pyridin-4-yl)-1H-benzimidazole (1/1)

    PubMed Central

    Lin, Songzhu; Jia, Ruokun; He, Aimin; Gao, Xiaoli

    2011-01-01

    The crystal structure of the title co-crystal, C12H9N3·C5H8O4, N—H⋯O and O—H⋯N hydrogen bonds link the components. There are also π–π stacking inter­actions between the imidazole rings, between the imidazole and pyridine rings and between the pyridine and benzene rings [centroid–centroid distances = 3.643 (2), 3.573 (2) and 3.740 (1)Å, respectively]. PMID:22199939

  6. The 1,2,4-oxadiazole elastomers. [heat resistant polymers

    NASA Technical Reports Server (NTRS)

    Rosser, R. W.; Shalhoub, I. M.; Kwong, H. (Inventor)

    1981-01-01

    Crosslinked 1,2,4-oxadiazole elastomers were prepared either by thermally condensing a monomer having the formula HwN(HON)C-R-Q, wherein Q is a triazine ring forming group such as nitrile or amidine, or by a mixture of said monomer with RC(NOH)NH22, with R in these formulas standing for a bivalent organic radical containing fluorine, hydrogen, or trifluoromethyl. In the monomer charge, the overall proportions of amidoxime groups to triazine ring forming groups varies depending on the extent of crosslinking desired in the final polymer. The heat and chemical resistant elastomers disclosed can serve, for instance, as adhesives, caulking compounds, channel sealants, fuel tank liners.

  7. Synthesis and crystal structure of a copper complex with (E)-2-(4-(1H-1,2,4-triazol-1-yl)benzylidene)-3, 4-dihydronaphthalen-1(2H)-one ligand

    SciTech Connect

    Sun, Shu-Wen; Zhang, Xiao; Wang, Gao-Feng

    2015-12-15

    The title compound, C{sub 35}H{sub 23}CuF{sub 6}N{sub 3}O{sub 5}S{sub 2} (1), was synthesized by the reaction of Cu(tta){sub 2} and L{sup 1}, (L{sup 1} = (E)-2-(4-(1H-1,2,4-triazol-1-yl)benzylidene)-3, 4-dihydronaphthalen-1(2H)-one) in the dichloromethane solution. It crystallizes in the monoclinic, space group P2{sub 1}/c with a = 33.8388(5), b = 9.3874(2), c = 21.8194(4) Å, β = 95.522(2), V = 6898.9(2) Å{sup 3}, Z = 8, D{sub x} = 1.554 Mg/m{sup 3}, F(000) = 3272, µ = 0.834 mm{sup –1}, R{sub 1} = 0.0639, wR{sub 2} = 0.1637. The copper(II) ion of 1 is in a distorted square-pyramidal environment with four O atoms of the two tta ligands and one N atom of triazole ligand L{sup 1}. Single-crystal X-ray diffraction data revealed that the hydrogen bonds, weak C–H···π and π···π interactions in the crystals link the coordination units to form 3D supramolecular structures.

  8. Diaquabis-(thio-cyanato-κN)bis[6-(4H-1,2,4-triazol-4-yl-κN(1))pyridin-2-amine]-cadmium.

    PubMed

    Liu, Yuan-Yuan; Yang, Pan; Ding, Bin

    2012-08-01

    In the title compound, [Cd(NCS)(2)(C(7)H(7)N(5))(2)(H(2)O)(2)], the Cd(II) cation lies on an inversion center and is coordinated by the N atoms of two thiocyanate anions, by N atoms of two 6-(4H-1,2,4-triazol-4-yl)pyridin-2-amine ligands and by the O atoms of two water molecules in a distorted N(4)O(2) octa-hedral geometry. The dihedral angle between the triazole and pyridine rings is 23.15 (12)°. In the crystal, mol-ecules are linked by N-H⋯N and O-H⋯S hydrogen bonds. Offset π-π stacking between parallel pyridine rings of adjacent mol-ecules is also observed, the centroid-centroid distance being 3.6319 (14) Å. PMID:22904754

  9. 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

  10. 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

  11. 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

  12. Synthesis and crystal structure of a copper complex with ( E)-2-(4-(1 H-1,2,4-triazol-1-yl)benzylidene)-3,4-dihydronaphthalen-1(2 H)-one ligand

    NASA Astrophysics Data System (ADS)

    Sun, Shu-Wen; Zhang, Xiao; Wang, Gao-Feng

    2015-12-01

    The title compound, C35H23CuF6N3O5S2 ( 1), was synthesized by the reaction of Cu( tta)2 and L 1, ( L 1 = ( E)-2-(4-(1 H-1,2,4-triazol-1-yl)benzylidene)-3,4-dihydronaphthalen-1(2 H)-one) in the dichloromethane solution. It crystallizes in the monoclinic, space group P21/ c with a = 33.8388(5), b = 9.3874(2), c = 21.8194(4) Å, β = 95.522(2), V = 6898.9(2) Å3, Z = 8, D x = 1.554 Mg/m3, F(000) = 3272, µ = 0.834 mm-1, R 1 = 0.0639, wR 2 = 0.1637. The copper(II) ion of 1 is in a distorted square-pyramidal environment with four O atoms of the two tta ligands and one N atom of triazole ligand L 1. Single-crystal X-ray diffraction data revealed that the hydrogen bonds, weak C-H···π and π···π interactions in the crystals link the coordination units to form 3D supramolecular structures.

  13. 2-(4-Chlorobenzyl)-6-arylimidazo[2,1-b][1,3,4]thiadiazoles: synthesis, cytotoxic activity and mechanism of action.

    PubMed

    Kumar, Sujeet; Hegde, Mahesh; Gopalakrishnan, Vidya; Renuka, Vinaya Kumar; Ramareddy, Sureshbabu A; De Clercq, Erik; Schols, Dominique; Gudibabande Narasimhamurthy, Anil Kumar; Raghavan, Sathees C; Karki, Subhas S

    2014-09-12

    The cytotoxic activity of a new series of 2-(4'-chlorobenzyl)-5,6-disubstituted imidazo[2,1-b][1,3,4]thiadiazoles against different human and murine cancer cell lines is reported. Among the tested compounds, two derivatives namely 2-(4-chlorobenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde 4i and 2-(4-chlorobenzyl)-6-(2-oxo-2H-chromen-3-yl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl thiocyanate 5i emerged as the most potent against all the cell lines. To investigate the mechanism of action, we selected compounds 4i for cell cycle study, analysis of mitochondrial membrane potential and Annexin V-FITC flow cytometric analysis and DNA fragmentation assay. Results showed that 4i induced cytotoxicity by inducing apoptosis without arresting the cell cycle. PMID:25064346

  14. 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

  15. CERES ERBE-like Monthly Geographical Averages (ES-4) in HDF (CER_ES4_FM1+FM2+FM3+FM4_Edition1)

    NASA Technical Reports Server (NTRS)

    Wielicki, Bruce A. (Principal Investigator)

    The ERBE-like Monthly Geographical Averages (ES-4) product contains a month of space and time averaged Clouds and the Earth's Radiant Energy System (CERES) data for a single scanner instrument. The ES-4 is also produced for combinations of scanner instruments. For each observed 2.5-degree spatial region, the daily average, the hourly average over the month, and the overall monthly average of shortwave and longwave fluxes at the Top-of-the-Atmosphere (TOA) from the CERES ES-9 product are spatially nested up from 2.5-degree regions to 5- and 10-degree regions, to 2.5-, 5-, and 10-degree zonal averages, and to global monthly averages. For each nested area, the albedo and net flux are given. For each region, the daily average flux is estimated from an algorithm that uses the available hourly data, scene identification data, and diurnal models. This algorithm is 'like' the algorithm used for the Earth Radiation Budget Experiment (ERBE). The following CERES ES4 data sets are currently available: CER_ES4_FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition2 CER_ES4_PFM+FM1_Edition1 CER_ES4_PFM+FM2_Edition1 CER_ES4_TRMM-PFM_Edition1 CER_ES4_TRMM-PFM_Edition2 CER_ES4_Terra-FM1_Edition1 CER_ES4_Terra-FM2_Edition1 CER_ES4_FM1+FM2_Edition2 CER_ES4_Terra-FM1_Edition2 CER_ES4_Terra-FM2_Edition2 CER_ES4_Aqua-FM3_Edition1 CER_ES4_Aqua-FM4_Edition1 CER_ES4_FM1+FM2+FM3+FM4_Edition1 CER_ES4_Aqua-FM3_Edition2 CER_ES4_Aqua-FM4_Edition2 CER_ES4_FM1+FM3_Edition2 CER_ES4_FM1+FM4_Edition2 CER_ES4_PFM+FM1_Edition2 CER_ES4_PFM+FM2_Edition2 CER_ES4_Aqua-FM3_Edition1-CV CER_ES4_Aqua-FM4_Edition1-CV CER_ES4_Terra-FM1_Edition1-CV CER_ES4_Terra-FM2_Edition1-CV. [Location=GLOBAL] [Temporal_Coverage: Start_Date=1998-01-01; Stop_Date=2003-12-31] [Spatial_Coverage: Southernmost_Latitude=-90; Northernmost_Latitude=90; Westernmost_Longitude=-180; Easternmost_Longitude=180] [Data_Resolution: Latitude_Resolution=2.5 degree; Longitude_Resolution=2.5 degree; Horizontal

  16. 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

  17. 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

  18. 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.

  19. 1H-1,2,4-diazaphospholes: Synthesis, structural characterization, and DFT calculation

    NASA Astrophysics Data System (ADS)

    Wang, Jun-Wen; Ding, Ling-Yan; Wang, Bing-Qiang; He, Yao-Yun; Guo, Yue; Jia, Xue-Feng; Zheng, Wenjun

    2014-01-01

    A few 1H-1,2,4-diazaphospholes H[3,5-R2dp] (R = methyl (5a), p-tolyl (5b), 1-naphthyl (5c), 2-furanyl (5d), 2-thienyl (5e), and isopropyl (5f)) were prepared and structurally characterized by a substantial experimental modification of the synthetic protocol. The molecules of all compounds are linked into oligomers via the bridges of NH⋯N hydrogen bonds in solid state. The tetrameric feature of 5a, and 5d-f represents a new motif of hydrogen-bonded 1H-1,2,4-diazaphospholes in solid state. The DFT calculation at the B3LYP/6-311++G** level suggested the possible proton disorder with intermolecular solid state proton transfer (ISSPT) between 1H-1,2,4-diazaphosphole rings.

  20. Crystal structures, UV spectra of solid iodide anionic water clusters I(-)(H2O)(1-4), and electrochemical reaction of I(-)(H2O)(1-4) → I· + e(-)(H2O)(1-4).

    PubMed

    Qiu, Yanxuan; Yang, Meng; Chen, Wenbin; Su, Yuzhi; Ouyang, Zhenjie; Yan, Hua; Gao, Feixian; Dong, Wen

    2013-05-16

    Four iodide anionic water clusters of I(-)(H2O)1-4 in two supramolecular complexes of [Fe(phen)3][I2(H2O)3] (1) and [Zn(phen)3][I2(H2O)4.5] (2) have been determined by single-crystal X-ray diffraction analysis. The diffuse reflectance spectra for the solid iodide anionic water clusters of I(-)(H2O)1-4 were investigated, and their absorption bands were demonstrated by denisty functional theory calculation. The electrochemical reaction of I(-)(H2O)1-4 → I· + e(-)(H2O)1-4 with the oxidation potential of Ep = 0.61 eV was first found and reported in two aqueous solutions (1 mmol·dm(-3)) of 1 and 2. PMID:23614806

  1. Reaction of 2,2,4,4-tetrakis(trifluoromethyl)-1,3-dithiethane with N-vinyl compounds

    PubMed Central

    Marshall, Will

    2013-01-01

    Summary The reaction of hexafluorothioacetone dimer (2,2,4,4-tetrakis(trifluoromethyl)-1,3-dithiethane, 1) with vinylamides leads to the rapid formation of [2 + 2] cycloadducts: 4-amino-2,2-bis(trifluoromethyl)thietanes. The reaction proceeds in polar solvents (DMF, DMSO) in the absence of a catalyst at elevated temperature producing the corresponding cycloadducts in 47–86% yield. The reaction of N-vinylimidazole unexpectedly led to the formation of the corresponding 1-(hexafluoroisopropyl)-3-vinyl-1,3-dihydro-2H-imidazole-2-thione (5). The structure of this compound, along with the structures of two new thietanes was confirmed by single crystal X-ray diffraction. PMID:24367424

  2. 3-(2-Fluoro-phen-yl)-6-(phenoxy-meth-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

    PubMed

    Holm, Melanie; Schollmeyer, Dieter; Laufer, Stefan

    2008-01-01

    The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia-diazo-les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro-phenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°. PMID:21202091

  3. 40 CFR 721.1579 - 1,2,4-Benzenetricarboxylic acid, tris [4-(ethenyloxy) butyl] ester.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... ester. 721.1579 Section 721.1579 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Specific Chemical Substances § 721.1579 1,2,4-Benzenetricarboxylic acid, tris ester. (a) Chemical substance...-benzenetricarboxylic acid, tris ester (PMN P-98-1165; CAS No. 196109-17-8) is subject to reporting under this...

  4. 40 CFR 721.1579 - 1,2,4-Benzenetricarboxylic acid, tris [4-(ethenyloxy) butyl] ester.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... ester. 721.1579 Section 721.1579 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED... Specific Chemical Substances § 721.1579 1,2,4-Benzenetricarboxylic acid, tris ester. (a) Chemical substance...-benzenetricarboxylic acid, tris ester (PMN P-98-1165; CAS No. 196109-17-8) is subject to reporting under this...

  5. 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.

  6. Epitaxial growth of (1 1 1)-oriented spinel CoCr2O4/Al2O3 heterostructures

    NASA Astrophysics Data System (ADS)

    Liu, Xiaoran; Choudhury, D.; Cao, Yanwei; Middey, S.; Kareev, M.; Meyers, D.; Kim, J.-W.; Ryan, P.; Chakhalian, J.

    2015-02-01

    High quality (1 1 1)-oriented CoCr2O4/Al2O3 heterostructures were synthesized on the sapphire (0 0 0 1) single crystal substrates by pulsed laser deposition. The structural properties are demonstrated by in-situ reflection high energy electron diffraction, atomic force microscopy, X-ray reflectivity, and X-ray diffraction. X-ray photoemission spectroscopy confirms that the films possess the proper chemical stoichiometry. This work offers a pathway to fabricating spinel type artificial quasi-two-dimensional frustrated lattices by means of geometrical engineering.

  7. N-(3,4-Dimethyl-phen-yl)-4-hydr-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxamide 1,1-dioxide.

    PubMed

    Siddiqui, Waseeq Ahmad; Ali, Muhammad; Zia-Ur-Rehman, Muhammad; Sharif, Saima; Tizzard, Graham John

    2009-01-01

    1,2-Benzothia-zines similar to the title compound, C(18)H(18)N(2)O(4)S, are well known in the literature for their biological activities and are used as medicines in the treatment of inflammation and rheumatoid arthritis. The thia-zine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intra-molecular O-H⋯O hydrogen bond, forming a six-membered ring. In the crystal, mol-ecules arrange themselves into centrosymmetric dimers by means of pairs of weak inter-molecular N-H⋯O hydrogen bonds. PMID:21582605

  8. 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

  9. Comparative studies between 4-allyl-, 4-phenyl- and 4-ethyl-1-(2-hydroxybenzoyl) thiosemicarbazides and the synthesis, characterization and DFT calculations of binary and ternary complexes derived from 4-ethyl (L(1)) and 2,2'-dipyridyl.

    PubMed

    Azhari, Shaker J; Mlahi, Mosaad R; Mostafa, Mohsen M

    2015-11-01

    The metal complexes of 4-ethyl-1-(2-hydroxybenzoyl) thiosemicarbazide (L(1)) with MCl2 (M=Co(2+), Cu(2+) and Zn(2+)) and Zn(Ac)2 in EtOH were synthesized and characterized using spectral (IR, (1)H-NMR, mass, UV-Visible), magnetic moment and thermal measurements. Binary and ternary complexes with the general formulae, [Cu(L(1)-H)2]·EtOH, [Co(L(1)-H)2], [Zn3(L(1)-H)(L(1))(Ac)5], [Cu2(L(2))2(L(1)-2H)2(H2O)24H2O, [Co(L(2))(L(1)-2H)]·3H2O and [Zn2(L(2))(OH)(L(1)-3H)(H2O)]·1/2EtOH where L(2) is 2,2'-dipyridyl, have been suggested and characterized. The bond lengths, bond angles, chemical reactivates, energy components, binding energies and dipole moments for the isolated complexes were evaluated by DFT method from DMOL(3). Also, the MEP for L(1) is illustrated. The existence of the OH group in the Zn(2+) ternary complexes is confirmed by IR, mass and (1)H-NMR spectra. Biological activity for the L(1) and some its complexes was tested against DNA. Comparative studies between the ligation behavior and reactivity of our previous work derived from 4-phenyl- and 4-allyl-1-(2-hydroxybenzoyl) thiosemicarbazides have been investigated. PMID:26123512

  10. 6-Bromo-1-methyl-4-[2-(4-nitro­benzyl­idene)hydrazin-1-yl­idene]-2,2-dioxo-3,4-dihydro-1H-2λ6,1-benzothia­zine

    PubMed Central

    Shafiq, Muhammad; Harrison, William T. A.; Khan, Islam Ullah

    2012-01-01

    In the title compound, C16H13BrN4O4S, the dihedral angle between the aromatic rings is 4.1 (2)° and the C=N—N=C torsion angle is 175.5 (3)°. The nitro group is almost coplanar with the benzene ring to which it is attached [dihedral angle = 2.9 (7)°]. The thia­zine ring has an S-envelope conformation with the S atom displaced by 0.819 (3) Å from the mean plane of the other five atoms (r.m.s. deviation = 0.017 Å). In the crystal, C—H⋯O inter­actions link the mol­ecules and weak aromatic π–π stacking [centroid–centroid separation = 3.874 (2) Å] is also observed. PMID:22969603

  11. 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

  12. Synthesis and anticancer evaluation of 1,3,4-oxadiazoles, 1,3,4-thiadiazoles, 1,2,4-triazoles and Mannich bases.

    PubMed

    Megally Abdo, Nadia Youssef; Kamel, Mona Monir

    2015-01-01

    A series of 5-(pyridin-4-yl)-N-substituted-1,3,4-oxadiazol-2-amines (3a-d), 5-(pyridin-4-yl)-N-substituted-1,3,4-thiadiazol-2-amines (4a-d) and 5-(pyridin-4-yl)-4-substituted-1,2,4-triazole-3-thiones (5a-d) were obtained by the cyclization of hydrazinecarbothioamide derivatives 2a-d derived from isonicotinic acid hydrazide. Aminoalkylation of compounds 5a-d with formaldehyde and various secondary amines furnished the Mannich bases 6a-p. The structures of the newly synthesized compounds were confirmed on the basis of their spectral data and elemental analyses. All the compounds were screened for their in vitro anticancer activity against six human cancer cell lines and normal fibroblast cells. Sixteen of the tested compounds exhibited significant cytotoxicity against most cell lines. Among these derivatives, the Mannich bases 6j, 6m and 6p were found to exhibit the most potent activity. The Mannich base 6m showed more potent cytotoxic activity against gastric cancer NUGC (IC50=0.021 µM) than the standard CHS 828 (IC50=0.025 µM). Normal fibroblast cells WI38 were affected to a much lesser extent (IC50>10 µM). PMID:25948330

  13. Design, synthesis, and in vitro antifungal activity of 1-[(4-substituted-benzyl)methylamino]-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ols.

    PubMed

    Guillon, Rémi; Pagniez, Fabrice; Giraud, Francis; Crépin, Damien; Picot, Carine; Le Borgne, Marc; Morio, Florent; Duflos, Muriel; Logé, Cédric; Le Pape, Patrice

    2011-05-01

    As part of our studies focused on the design of 1-[((hetero)aryl- and piperidinylmethyl)amino]-2-phenyl-3-(1H-1,2,4-triazol-1-yl)propan-2-ols as antifungal agents, we report the development of new extended benzylamine derivatives substituted at the para position by sulfonamide or retrosulfonamide groups linked to alkyl or aryl chains. These molecules have broad-spectrum antifungal activities not only against Candida spp., including fluconazole-resistant strains, but also against a filamentous species (A. fumigatus). Concerning fluconazole resistance, selected compounds exhibit the capacity to overcome CDR and ERG11 gene upregulation and to maintain antifungal activity despite a recognized critical CYP51 substitution in C. albicans isolates. Synthesis, investigation of the mechanism of action by sterol analysis in a C. albicans strain, and structure-activity relationships (SARs) are reported. PMID:21370476

  14. Characterization of Cav1.4 Complexes (α11.4, β2, and α2δ4) in HEK293T Cells and in the Retina*

    PubMed Central

    Lee, Amy; Wang, Shiyi; Williams, Brittany; Hagen, Jussara; Scheetz, Todd E.; Haeseleer, Françoise

    2015-01-01

    In photoreceptor synaptic terminals, voltage-gated Cav1.4 channels mediate Ca2+ signals required for transmission of visual stimuli. Like other high voltage-activated Cav channels, Cav1.4 channels are composed of a main pore-forming Cav1.4 α1 subunit and auxiliary β and α2δ subunits. Of the four distinct classes of β and α2δ, β2 and α2δ4 are thought to co-assemble with Cav1.4 α1 subunits in photoreceptors. However, an understanding of the functional properties of this combination of Cav subunits is lacking. Here, we provide evidence that Cav1.4 α1, β2, and α2δ4 contribute to Cav1.4 channel complexes in the retina and describe their properties in electrophysiological recordings. In addition, we identified a variant of β2, named here β2X13, which, along with β2a, is present in photoreceptor terminals. Cav1.4 α1, β2, and α2δ4 were coimmunoprecipitated from lysates of transfected HEK293 cells and mouse retina and were found to interact in the outer plexiform layer of the retina containing the photoreceptor synaptic terminals, by proximity ligation assays. In whole-cell patch clamp recordings of transfected HEK293T cells, channels (Cav1.4 α1 + β2X13) containing α2δ4 exhibited weaker voltage-dependent activation than those with α2δ1. Moreover, compared with channels (Cav1.4 α1 + α2δ4) with β2a, β2X13-containing channels exhibited greater voltage-dependent inactivation. The latter effect was specific to Cav1.4 because it was not seen for Cav1.2 channels. Our results provide the first detailed functional analysis of the Cav1.4 subunits that form native photoreceptor Cav1.4 channels and indicate potential heterogeneity in these channels conferred by β2a and β2X13 variants. PMID:25468907

  15. Volumetric Properties of the Mixture Dichloromethane CH2Cl2 + C2H2Cl4 1,1,2,2-Tetrachloroethane (VMSD1212, LB4571_V)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture Dichloromethane CH2Cl2 + C2H2Cl4 1,1,2,2-Tetrachloroethane (VMSD1212, LB4571_V)' providing data by calculation of molar excess volume from low-pressure density measurements at variable mole fraction and constant temperature.

  16. Anticonvulsant activity of a mGlu(4alpha) receptor selective agonist, (1S,3R,4S)-1-aminocyclopentane-1,2,4-tricarboxylic acid.

    PubMed

    Chapman, A G; Talebi, A; Yip, P K; Meldrum, B S

    2001-07-20

    The metabotropic Group III agonist, (1S,3R,4S)-1-aminocyclopentane-1,2,4-tricarboxylic acid (ACPT-1), selective for the mGlu(4alpha) receptor, suppresses sound-induced seizures in DBA/2 mice following its intracerebroventricular (i.c.v.) administration (ED(50) 5.6 [2.9-10.7], nmol i.c.v., 15 min, clonic phase) and in genetically epilepsy-prone (GEP) rats following focal administration into the inferior colliculus (ED(50) 0.08 [0.01-0.50], nmol, 60 min, clonic phase). ACPT-1 also protects against clonic seizures induced in DBA/2 mice by the Group I agonist, (RS)-3,5-dihydroxyphenylglycine (3,5-DHPG) (ED(50) 0.60 [0.29-1.2], nmol i.c.v.) and by the Group III antagonist, (RS)-alpha-methylserine-O-phosphate (MSOP) (ED(50) 49.3 [37.9-64.1], nmol i.c.v.). Another Group III agonist, (RS)-4-phosphonophenyl-glycine (PPG), preferentially activating the mGlu(8) receptor, previously shown to protect against sound-induced seizures in DBA/2 mice and GEP rats, also protects against seizures induced in DBA/2 by 3,5-DHPG (ED(50) 3.7 [2.4-5.7], nmol i.c.v.) and by the Group III antagonist, MSOP (ED(50) 40.2 [21.0-77.0], nmol i.c.v.). At very high doses (500 nmol i.c.v. and above), Group III antagonists have pro-convulsant and convulsant activity. The anticonvulsant protection against sound-induced seizures in DBA/2 mice provided by a fully protective dose (20 nmol, i.c.v.) of the mGlu(4) receptor agonist ACPT-1, is partially reversed by the co-administration of the Group III antagonists, MSOP, (RS)-alpha-methyl-4-phosphonophenylglycine (MPPG) or (S)-2-amino-2-methyl-4-phosphonobutanoic acid (MAP4), in the 20-50 nmol dose range. At doses of 50-200 nmol, MPPG and MAP4 cause further reversal of the ACPT-1 anticonvulsant protection, while the MSOP effect on ACPT-1 protection is abolished at higher doses. In contrast, the anticonvulsant protection against sound-induced seizures in DBA/2 mice provided by a fully protective dose (20 nmol, i.c.v.) of the mGlu(8) receptor agonist PPG, is not

  17. 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

  18. 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

  19. Structural studies of 1-phenyl-2,3-dimethyl-5-oxo-1,2-dihydro-1H-pyrazol-4-ammonium 2[(2-carboxyphenyl) disulfanyl]benzoate

    NASA Astrophysics Data System (ADS)

    Fazil, Shiji; Ravindran, Reena; Sarau Devi, A.; Bijili, B. K.

    2012-08-01

    Reaction of 4-aminoantipyrine with 2-mercaptobenzoic acid afforded a proton transfer derivative, 1-phenyl-2,3-dimethyl-5-oxo-1,2-dihydro-1H-pyrazol-4-ammonium 2[(2-carboxyphenyl) disulfanyl]benzoate, (HAAP+ṡHTBA-), via the oxidation of 2-mercaptobenzoic acid into 2,2'-dithiobis(benzoic acid). The compound has been characterized on the basis of elemental analysis, IR, 1H and 13C NMR and mass spectral data. The infrared spectrum suggests the existence of an ion-pair compound, which is further established by the single crystal X-ray analysis to be an extended 1D supramolecular chain network extending along 'b' cell direction. The compound shows good thermal stability.

  20. Vicarious nucleophilic substitution using 4-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxylamine to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

    1997-01-01

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from the group consisting of --H and --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen; with an effective amount of 1-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxamine to produce DATB or TATB; in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present or when hydroxylamine or its O-alkyl derivatives replace ATA primarily DATB is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are important and useful specialty explosives and intermediates for other materials.

  1. 1,2,3,3',4',6'-Hexaacetyl-4,6-O-benzyl-idenesucrose.

    PubMed

    Brito-Arias, Marco A; Soto-Ortega, Miguel; García-Báez, Efrén V

    2011-01-01

    In the title compound, C(31)H(38)O(17), the 1,3-dioxane and pyran-oside rings both show (4)C(1) chair conformations while for the d-fructofuran-oside moiety an envelop 3E conformation is observed. The phenyl ring is oriented almost perpendicular to the 1,3-dioxane ring [dihedral angle = 79.3 (2)°], and the acetate groups are equatorial for the pyran-oside ring and axial for the furan-oside ring. The analysis of potential hydrogen bonds shows both intra- and inter-molecular C-H⋯O contacts to be present. PMID:21523142

  2. Energy calculation of 2s2 1S, 2p2 1D, 3s2 1S, 3p2 1D, 3d2 1G, 4p2 1D, 4d2 1D, 4f2 1I doubly excited states using a new wave function to four terms for 2 ≤ Z ≤ 15

    NASA Astrophysics Data System (ADS)

    Sow, B.; Sow, M.; Gning, Y.; Traore, A.; Ndao, A. S.; Wague, A.

    2016-06-01

    Calculation of the energy levels of atoms and ions with 2 ≤ Z ≤ 15 are carried out in this paper using a Hyllerass approximation. The method used is one of Screen Constant by Nuclear Charge Unit to calculate the total energy of two-electron atomic systems in ground and different doubly excited states. Employing a new wave function including correlation, we were able to calculate excited states (nl)2 (n ≤ 4). The Comparison of these results with the ones of other methods shows a good agreement.

  3. Vicarious nucleophilic substitution using 4-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxylamine to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

    1997-05-27

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown where X, Y, and Z are each independently selected from the group consisting of -H and -NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen; with an effective amount of 1-amino-1,2,4-triazole, hydroxylamine or O-alkylhydroxamine to produce DATB or TATB; in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present or when hydroxylamine or its O-alkyl derivatives replace ATA primarily DATB is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are important and useful specialty explosives and intermediates for other materials.

  4. Pr4Fe2As2Te1-xO4: A layered FeAs-based superconductor

    NASA Astrophysics Data System (ADS)

    Katrych, S.; Rogacki, K.; Pisoni, A.; Bosma, S.; Weyeneth, S.; Gaal, R.; Zhigadlo, N. D.; Karpinski, J.; Forró, L.

    2013-05-01

    We report crystal growth at high pressure, structure determination, and magnetic and transport studies of an oxypnictide superconductor Pr4Fe2As2Te1-xO4. Its structure resembles the known 1111 phase except for the considerably larger c lattice constant and intercalated tellurium atoms and it crystallizes in a tetragonal lattice [a = 4.0165(2) Å, c = 29.8572(16) Å, and space group I4/mmm (no. 139)]. The electrical resistivity ρ(T) and magnetization measurement show a transition at Tc≈25 K. The lower (Hc1) and upper (Hc2) critical fields are 2 mT and 6.5 T, respectively. The Ginzburg-Landau parameter of κ ≈ 80 places this compound in the family of strong type-II superconductors.

  5. 4-(4-fluoro-3-phenoxyphenyl)-6-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile and the 6-(4-methylphenyl)- analogue.

    PubMed

    Chopra, Deepak; Mohan, T P; Vishalakshi, B; Guru Row, T N

    2006-09-01

    The crystal structures of the title compounds, viz. C24H14F2N2O2, (I), and C25H17FN2O2, (II), respectively, have been determined in order to unravel the role of an ordered F atom in generating stable supramolecular assemblies. On changing the substitution from fluorine to a methyl group, C-H...F interactions are replaced by C-H...pi interactions, revealing the importance of such weak interactions when present alongside N-H...O and C-H...O hydrogen bonds. The dihedral angle between the planes of the 4-fluorophenyl ring and the pyridine ring is 26.8 (1) degrees in (I), while that between the planes of the 4-methylphenyl and pyridine rings is 29.5 (1) degrees in (II). PMID:16954636

  6. Photochemistry of 1 and 2-(2-methylphenyl)-1,6-heptadiene. [4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

    SciTech Connect

    Barrows, R.D.; Hornback, J.M.

    1982-01-01

    In an attempt to synthesize partially saturated phenanthrene derivatives by an intramolecular Diels-Alder reaction between a photochemically produced o-xylylene (diene) and a tethered dienophile, it was found that 1 and 2 underwent a photochemically allowed (2 + 2) cycloaddition. Irradiation of 1 gave 6-(2-methylphenyl)bicyclo(3.2.0)heptane in 86% yield. Upon irradiation of 2, a benzvalene rearrangement of 2 first took place, producing the meta isomer 2-(3-methylphenyl)-1,6-heptadiene, followed by a (2 + 2) photocycloaddition giving 1-(3-methylphenyl)bicyclo(3.2.0)heptane in 15% yield. Direct irradiation of 2-(3-methylphenyl)-1,6-heptadiene gave the same bicyclo derivative as 2 in 34% yield. Examination of the fluorescence spectra of 1 and 2 in comparison with 1-(2-methylphenyl)propene and 2-(2-methylphenyl)-1-butene, respectively, has shown that 1 may be biased toward (2 + 2) cycloaddition where 2 is not biased toward (2 + 2) photocycloization. Attempts to produce 4a-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene by an intramolecular Diels-Alder reaction of the o-xylylene produced by irradiation of 3 will also be described.

  7. Pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines as Selective, Brain Penetrant Phosphodiesterase 2 (PDE2) Inhibitors

    PubMed Central

    2015-01-01

    A novel series of pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines is reported as potent PDE2/PDE10 inhibitors with drug-like properties. Selectivity for PDE2 was obtained by introducing a linear, lipophilic moiety on the meta-position of the phenyl ring pending from the triazole. The SAR and protein flexibility were explored with free energy perturbation calculations. Rat pharmacokinetic data and in vivo receptor occupancy data are given for two representative compounds 6 and 12. PMID:25815146

  8. Pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines as Selective, Brain Penetrant Phosphodiesterase 2 (PDE2) Inhibitors.

    PubMed

    Rombouts, Frederik J R; Tresadern, Gary; Buijnsters, Peter; Langlois, Xavier; Tovar, Fulgencio; Steinbrecher, Thomas B; Vanhoof, Greet; Somers, Marijke; Andrés, José-Ignacio; Trabanco, Andrés A

    2015-03-12

    A novel series of pyrido[4,3-e][1,2,4]triazolo[4,3-a]pyrazines is reported as potent PDE2/PDE10 inhibitors with drug-like properties. Selectivity for PDE2 was obtained by introducing a linear, lipophilic moiety on the meta-position of the phenyl ring pending from the triazole. The SAR and protein flexibility were explored with free energy perturbation calculations. Rat pharmacokinetic data and in vivo receptor occupancy data are given for two representative compounds 6 and 12. PMID:25815146

  9. Zr-Containing 4,4'-ODA/PMDA Polyimide Composites. Parts 1 & 2

    NASA Technical Reports Server (NTRS)

    Illingsworth, M. L.; Betancourt, J. A.; Chen, Y.; Terschak, J. A.; Banks, B. A.; Rutledge, S. K.; Cales, M.; He, L.

    2001-01-01

    The objective of this research is to improve the atomic oxygen resistance of Kapton(TM), a polyimide (PI) made from pyromellitic acid dianhydride (PMDA) and 4,4'-oxydianiline (ODA), while retaining or enhancing the desirable properties of the pure polymer. Toward this end, zirconium-containing complexes and polymers were used to make composites and blends. Tetra(acetylacetonato)zirconium(IV), Zr(acac)4, which is commercially available, was identified as the best zirconium-containing complex for enhancing the atomic oxygen resistance of polyimide composites of the 10 complexes screened. Films prepared from the commercially available polyamic acid (PAA) of PMDA-ODA (DuPont) have good uniformity, flexibility, and tensile strength. A 24-layer 10% (mol) Zr(acac)4/PI composite film showed significant improvement (ca. 20 fold) of atomic oxygen resistance over the pure polyimide. However, 10% (mol) Zr(acac)4 represents an upper concentration limit, above which films undergo cracking upon thermal imidization. In order to increase the Zr complex concentration in PMDA-ODA PI films, while retaining good film properties, [Zr(adsp)2-PMDA]n coordination polymer [bis(4-amino-N,N'-disalicylidene- 1,2-phenylenediamino)zirconium(IV)-pyromellitic dianhydride] and [Zr(adsp)2-PMDA-ODA-PMDA]n terpolymer were synthesized and blended with commercial PAA, respectively. Several techniques were used to characterize the films made from the polymer containing Zr(acac)4. Plasma studies of films having 2% (mol) incremental concentrations of Zr in the Kapton up to 10% (mol) show that the overall rate of erosion is reduced about 75 percent.

  10. Synthesis and antiproliferative activity of imidazo[2,1-b][1,3,4]thiadiazole derivatives.

    PubMed

    Kumar, Sujeet; Gopalakrishnan, Vidya; Hegde, Mahesh; Rana, Vivek; Dhepe, Sharad S; Ramareddy, Sureshbabu A; Leoni, Alberto; Locatelli, Alessandra; Morigi, Rita; Rambaldi, Mirella; Srivastava, Mrinal; Raghavan, Sathees C; Karki, Subhas S

    2014-10-01

    A series of 2,5,6-substituted imidazo[2,1-b][1,3,4]thiadiazole derivatives have been prepared and were tested for antiproliferative activity on cancer cells at the National Cancer Institute. Results showed that molecules with a benzyl group at position 2, exhibited an increase in activity for the introduction of a formyl group at the 5 position. The compound 2-benzyl-5-formyl-6-(4-bromophenyl)imidazo[2,1-b][1,3,4]thiadiazole 22 has been chosen for understanding the mechanism of action by various molecular and cellular biology studies. Results obtained from cell cycle evaluation analysis, analysis of mitochondrial membrane potential and Annexin V-FITC by flow cytometric analysis, ROS production and expression of apoptotic and DNA-repair proteins suggested that compound 22 induced cytotoxicity by activating extrinsic pathway of apoptosis, however, without affecting cell cycle progression. PMID:25205189

  11. Syntheses and Degradations of Fluorinated Heterocyclics. 2; Perfluoroalkyl and Perfluroalkylether-1,2,4-Oxadiazoles

    NASA Technical Reports Server (NTRS)

    Paciorek, K. J. L.; Kratzer, R. H.; Kaufman, J.; Nakahara, J. H.; Rosser, R. W.; Parker, J. A.

    1977-01-01

    3-Perfluoroalkylether-5-perfluoro-n-heptyl-1,2,4-oxadiazole and 3,S-bis(perfluoroalkylether)-1,2,4-oxadiazole were synthesized and characterized. The 3, 5-bis(perfluoroalkylether)-l, 2,4-oxadiazole was subjected to thermal, thermal oxidative, and hydrolytic degradations at 235 and 325 C and was found to be stable under these conditions as evidenced by practically quantitative recovery of the test samples. In the presence of Jet-A fuel at 235 C a low degree of degradation, approximately 4%, was observed. 3,5-Bis(perfluoro-n-heptyl)-1,2,4-oxadiazole was found to be stable to attack by water at 325 C; however in air in the presence of jet-A at 235 C the extent of degradation was in excess of 10%.

  12. Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors.

    PubMed

    Caballero, Julio; Quiliano, Miguel; Alzate-Morales, Jans H; Zimic, Mirko; Deharo, Eric

    2011-04-01

    We have performed docking of 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline (FPTA), 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline (FPPA), and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine (AFPP) derivatives complexed with c-Met kinase to study the orientations and preferred active conformations of these inhibitors. The study was conducted on a selected set of 103 compounds with variations both in structure and activity. Docking helped to analyze the molecular features which contribute to a high inhibitory activity for the studied compounds. In addition, the predicted biological activities of the c-Met kinase inhibitors, measured as IC(50) values were obtained by using quantitative structure-activity relationship (QSAR) methods: Comparative molecular similarity analysis (CoMSIA) and multiple linear regression (MLR) with topological vectors. The best CoMSIA model included steric, electrostatic, hydrophobic, and hydrogen bond-donor fields; furthermore, we found a predictive model containing 2D-autocorrelation descriptors, GETAWAY descriptors (GETAWAY: Geometry, Topology and Atom-Weight AssemblY), fragment-based polar surface area (PSA), and MlogP. The statistical parameters: cross-validate correlation coefficient and the fitted correlation coefficient, validated the quality of the obtained predictive models for 76 compounds. Additionally, these models predicted adequately 25 compounds that were not included in the training set. PMID:21487786

  13. Photophysical Behavior and Computational Investigation of Novel 1,4-Bis(2-(2-Phenylpyrimido[1,2-a]Benzimidazol-4-Yl)Phenoxy)Butan (BPPB) Macromolecule.

    PubMed

    Saleh, Tamer S; Hussein, Mahmoud A; Osman, Osman I; Alamry, Khalid A; Mekky, Ahmed E M; Asiri, Abdullah M; El-Daly, Samy A

    2016-09-01

    A new macromolecule pyrimido[l,2-a]benzimidazole derivative named 1,4-bis(2-(2-phenylpyrimido[1,2-a]benzimidazol-4-yl)phenoxy)butan (BPPB) has been synthesized in accepted yield using microwave assistance. The new compound BPPB has been formed by the interaction of 3,3'-((butane-1,4-diylbis(oxy))bis(2,1-phenylene))bis(1-phenylprop-2-en-1-one) (3) with 2- aminobenzimidazole (4) in the presence of potassium hydroxide as a basic catalyst in dimethylformamide (DMF) under microwave radiation for 20 min. The chemical structure of this novel compound was elucidated by elemental and spectral techniques including: FT-IR, (1)H-NMR, (13)C-NMR and mass spectra. The electronic absorption and emission spectra of BPPB were measured in different solvents. BPPB displayed a solvatochromic effect of the emission spectrum that is reflected by red shifts of its fluorescence emission maxima on increasing the solvent polarity, indicating a change of electronic charge distribution upon excitation. BPPB crystalline solids gave excimer-like emission at 535 nm with a bandwidth of ca. 60 nm. Ground and excited states electronic geometry optimizations using density functional theory (DFT) and time-dependent density functional theory (TD-DFT), respectively, complemented these spectral findings. The intramolecular charge transfer was investigated by natural bond orbital (NBO) technique. PMID:27476069

  14. 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

  15. 3-Benzyl-7-(2,4-dichloro-phen-yl)-4H-1,3,4-thia-diazolo[2,3-c][1,2,4]triazin-4-one.

    PubMed

    Fun, Hoong-Kun; Arshad, Suhana; Sarojini, B K; Imran, U A; Krishna, B G

    2012-06-01

    In the title compound, C(17)H(10)Cl(2)N(4)OS, the phenyl ring and the H atoms attached to the adjacent C atom are disordered over two positions, with refined site occupancies of 0.509 (8) and 0.491 (8). The planar 4H-1,3,4-thia-diazolo[2,3-c][1,2,4]triazine ring system [maximum deviation = 0.048 (3) Å] forms dihedral angles of 76.9 (5), 74.9 (5) and 9.88 (12)°, respectively, with the major and minor parts of the disordered phenyl ring and with the dichloro-substituted benzene ring. In the crystal, pairs of C-H⋯O hydrogen bonds link the mol-ecules, forming inversion dimers with an R(2) (2)(18) graph-set motif. A short S⋯N contact of 2.801 (3) Å is observed between the dimers. PMID:22719523

  16. 10 CFR 960.4-2-1 - Geohydrology.

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... releases to the accessible environment and (2) the requirements specified in 10 CFR 60.113 for radionuclide.... (1) Site conditions such that the pre-waste-emplacement ground-water travel time along any path of...) High effective porosity together with low hydraulic conductivity in rock units along paths of...

  17. 10 CFR 960.4-2-1 - Geohydrology.

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... releases to the accessible environment and (2) the requirements specified in 10 CFR 60.113 for radionuclide.... (1) Site conditions such that the pre-waste-emplacement ground-water travel time along any path of...) High effective porosity together with low hydraulic conductivity in rock units along paths of...

  18. 2,6-Dihy-droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate.

    PubMed

    Garcia-Grajeda, Blanca A; Höpfl, Herbert; Guerrero-Alvarez, Jorge A; Campos-Gaxiola, José J; Cruz-Enríquez, Adriana

    2014-04-01

    The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol-ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra-hedral coordination environments, with B-O and B-C bond lengths of 1.446 (4)-1.539 (3) and 1.590 (5)-1.609 (5) Å, respectively. In the crystal, the ester and water mol-ecules are linked into a three-dimensional network by a large number of O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds. The crystal packing is further accomplished by π-π inter-actions, with centroid-centroid distances of 3.621 (4)-3.787 (4) Å. PMID:24826112

  19. 2,6-Dihy­droxy-4-oxo-2-(pyridin-1-ium-3-yl)-4H-1,3,2-benzodioxaborinin-2-ide 0.67-hydrate

    PubMed Central

    Garcia-Grajeda, Blanca A.; Höpfl, Herbert; Guerrero-Alvarez, Jorge A.; Campos-Gaxiola, José J.; Cruz-Enríquez, Adriana

    2014-01-01

    The asymmetric unit of the title compound, C12H10BNO5·0.67H2O, contains three independent pyridinylboronic acid esters adopting zwitterionic forms and two water mol­ecules. The six-membered heterocyclic rings in the boronic esters have half-chair conformations and the deviations of the B atoms from the boronate mean planes range from 0.456 (3) to 0.657 (3) Å. All of the B atoms have tetra­hedral coordination environments, with B—O and B—C bond lengths of 1.446 (4)–1.539 (3) and 1.590 (5)–1.609 (5) Å, respectively. In the crystal, the ester and water mol­ecules are linked into a three-dimensional network by a large number of O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds. The crystal packing is further accomplished by π–π inter­actions, with centroid–centroid distances of 3.621 (4)–3.787 (4) Å. PMID:24826112

  20. Structure activity optimization of 6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazines as Jak1 kinase inhibitors.

    PubMed

    Friedman, Michael; Frank, Kristine E; Aguirre, Ana; Argiriadi, Maria A; Davis, Heather; Edmunds, Jeremy J; George, Dawn M; George, Jonathan S; Goedken, Eric; Fiamengo, Bryan; Hyland, Deborah; Li, Bin; Murtaza, Anwar; Morytko, Michael; Somal, Gagandeep; Stewart, Kent; Tarcsa, Edit; Van Epps, Stacy; Voss, Jeffrey; Wang, Lu; Woller, Kevin; Wishart, Neil

    2015-10-15

    Previous work investigating tricyclic pyrrolopyrazines as kinase cores led to the discovery that 1-cyclohexyl-6H-pyrrolo[2,3-e][1,2,4]triazolo[4,3-a]pyrazine (12) had Jak inhibitory activity. Herein we describe our initial efforts to develop orally bioavailable analogs of 12 with improved selectivity of Jak1 over Jak2. PMID:26372653

  1. Spin-orbit relaxation kinetics of Br(4 2P1/2)

    NASA Astrophysics Data System (ADS)

    Johnson, Ray O.; Perram, Glen P.; Roh, Won B.

    1996-05-01

    Pulsed and steady-state photolysis techniques have been employed to measure the rate coefficients for collisional deactivation of the spin-orbit excited state of atomic bromine, Br(4 2P1/2). Pulsed lifetime studies for quenching by Br2 and CO2 yielded absolute rate coefficients at room temperature of kBr2=1.2±0.1×10-12 and kCO2=1.5±0.3×10-11 cm3/molecule s. The rate coefficients for quenching by rare gases, N2, O2, NO, NO2, N2O, CO, CO2, COS, SO2, SF6, CF4, CH4, H2S, H2, D2, HBr, HCl, and HI, relative to that for Br2 were determined in a steady-state photolysis experiment. Correlation of the deactivation probabilities with energy defect for the case of electronic-to-vibrational energy transfer is demonstrated.

  2. 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

  3. 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

  4. Structure cristalline de la 4-méthyl-1,2,4-triazole-thione

    NASA Astrophysics Data System (ADS)

    El Hajji, A.; El Ammari, L.; Mattern, G.; Benarafa, L.; Saidi Idrissi, M.

    1998-10-01

    The 4-methyl-1,2,4-triazole-thione crystalizes in the monoclinic system with the space group P21/n. The unit cell parameters are: a = 7.946 Å; b = 6.295 Å; c = 20.901 Å; β=100.47circ and Z = 8. The structure refinement lead to R = 0.047 and Rw = 0.035 factors. The molecules are planar and are joined together through hydrogen bonds N-H...N. Among the two possible tautomeric forms, only the thione form is present in the crystal structure. La 4-méthyl-1,2,4-triazole-thione cristallise dans un système monoclinique avec un groupe d'espace P21/n. Les paramètres cristallins sont : a = 7,946 Å ; b = 6,295 Å ; c = 20,901 Å ; β=100,47circ et Z = 8. L'affinement de la structure a conduit aux facteurs R = 0,047 et Rw = 0,035. Les molécules sont planes et sont liées entre elles par des liaisons hydrogène N- - -H....N. Parmi les deux formes tautomères possibles pour cette molécule, seule existe dans le cristal, la forme thione.

  5. Crystal structures of 1,4-di-aza-bicyclo-[2.2.2]octan-1-ium 4-nitro-benzoate dihydrate and 1,4-di-aza-bicyclo-[2.2.2]octane-1,4-diium bis-(4-nitro-benzoate): the influence of solvent upon the stoichiometry of the formed salt.

    PubMed

    Akhmad Aznan, Aina Mardia; Abdullah, Zanariah; Tiekink, Edward R T

    2014-07-01

    The 1:1 co-crystallization of 1,4-di-aza-bicyclo-[2.2.2]octane (DABCO) with 4-nitro-benzoic acid in ethanol-water (3/1) gave the salt dihydrate C6H13N2 (+)·C7H4NO4 (-)·2H2O, (1), whereas from methanol, the salt C6H14N2 (2+)·2C7H4NO4 (-), (2), was isolated. In (1), the cation and anion are linked by a strong N-H⋯O hydrogen bond, and the carboxyl-ate anion is close to planar [dihedral angle between terminal residues = 6.83 (9)°]. In (2), a three-ion aggregate is assembled by two N-H⋯O hydrogen bonds, and the carboxyl-ate anions are again close to planar [dihedral angles between terminal residues = 1.7 (3) and 5.9 (3)°]. Through the inter-vention of solvent water mol-ecules, which self-assemble into helical supra-molecular chains along the b axis, the three-dimensional architecture in (1) is stabilized by water-DABCO O-H⋯N and water-carboxyl-ate O-H⋯O hydrogen bonds, with additional stability afforded by C-H⋯O inter-actions. The global crystal structure comprises alternating layers of water mol-ecules and ion pairs stacked along the c axis. In the crystal of (2), the three-ion aggregates are assembled into a three-dimensional architecture by a large number of methyl-ene-carboxyl-ate/nitro C-H⋯O inter-actions as well as π-π contacts between inversion-related benzene rings [inter-centroid distances = 3.5644 (16) and 3.6527 (16) Å]. The cations and anions assemble into alternating layers along the c axis. PMID:25161500

  6. 6,7-Dimethoxy-2-{2-[4-(1H-1,2,3-triazol-1-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinolines as superior reversal agents for P-glycoprotein-mediated multidrug resistance.

    PubMed

    Liu, Baomin; Qiu, Qianqian; Zhao, Tianxiao; Jiao, Lei; Li, Yunman; Huang, Wenlong; Qian, Hai

    2015-02-01

    P-glycoprotein (P-gp)-mediated multidrug resistance (MDR) is a major obstacle for successful cancer chemotherapy. Based on our previous study, 17 novel compounds with the 6,7-dimethoxy-2-{2-[4-(1H-1,2,3-triazol-1-yl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline scaffold were designed and synthesized. Among them, 2-[(1-{4-[2-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl]phenyl}-1H-1,2,3-triazol-4-yl)methoxy]-N-(p-tolyl)benzamide (compound 7 h) was identified as a potent modulator of P-gp-mediated MDR, with high potency (EC50 =127.5 ± 9.1 nM), low cytotoxicity (TI>784.3), and long duration (>24 h) in reversing doxorubicin (DOX) resistance in K562/A02 cells. Compound 7 h also enhanced the effects of other MDR-related cytotoxic agents (paclitaxel, vinblastine, and daunorubicin), increased the accumulation of DOX and blocked P-gp-mediated rhodamine 123 efflux function in K562/A02 MDR cells. Moreover, 7 h did not have any effect on cytochrome (CYP3A4) activity. These results indicate that 7 h is a relatively safe modulator of P-gp-mediated MDR that has good potential for further development. PMID:25470220

  7. 49 CFR 173.124 - Class 4, Divisions 4.1, 4.2 and 4.3-Definitions.

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... § 173.124, see the List of CFR Sections Affected, which appears in the Finding Aids section of the... exothermic decomposition even without participation of oxygen (air). A material is excluded from this...: (1) Its heat of decomposition is less than 300 J/g; or (2) Its self-accelerating...

  8. 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

  9. Synthesis and antifungal activity of 2H-1,4-benzoxazin-3(4H)-one derivatives.

    PubMed

    Śmist, Małgorzata; Kwiecień, Halina; Krawczyk, Maria

    2016-06-01

    A series of 2-alkyl-2H-1,4-benzoxazin-3(4H)-ones (4a-l) was easily synthesized by two-step process involving O-alkylation of 2-nitrophenols with methyl 2-bromoalkanoates and next "green" catalytic reductive cyclization of the obtained 2-nitro ester intermediates (3a-l). Further, 6,7-dibromo (5a-c) and N-acetyl (6) derivatives were prepared by bromination and acetylation of unsubstituted 2-alkyl-2H-1,4-benzoxazin-3(4H)-ones (4a-c). The novel compounds (3a-l, 4d-l, 5a-c and 6) were fully characterized by spectroscopic methods (MS, (1)H and (13)C NMR). 2-Alkyl-2H-1,4-benzoxazin-3(4H)-ones (4a-l, 5a-c and 6) were screened for antifungal activity. Preliminary assays were performed using two methods: in vitro against seven phytopathogenic fungi-Botrytis cinerea, Phythophtora cactorum, Rhizoctonia solani, Phoma betae, Fusarium culmorum, Fusarium oxysporum and Alternaria alternata-and in vivo against barley powdery mildew Blumeria graminis. The tested compounds displayed moderate to good antifungal activity at high concentration (200 mg L(-1)). The most potent compounds were 2-ethyl-2H-1,4-benzoxazin-3(4H)-one (4a), 2-ethyl-7-fluoro-2H-1,4-benzoxazin-3(4H)-one (4g) and 4-acetyl-2-ethyl-2H-1,4-benzoxazin-3(4H)-one (6), which completely inhibited the mycelial growth of seven agricultural fungi at the concentration of 200 mg L(-1) in the in vitro tests. Moreover, 2-ethyl-2H-1,4-benzoxazin-3(4H)-one (4a) and 4-acetyl-2-ethyl-2H-1,4-benzoxazin-3(4H)-one (6) were also screened for antifungal activity at concentrations of 100 mg L(-1) and 20 mg L(-1). In the concentration of 100 mg L(-1), the N-acetyl derivative (6) completely inhibited the growth of three strains of fungi (F. culmorum, P. cactorum and R. solani), while 2-ethyl-2H-1,4-benzoxazin-3(4H)-one (4a) completely inhibited only R. solani strain. At the concentration of 20 mg L(-1), compound 6 showed good activity only against P. cactorum strain (72%). PMID:26963527

  10. Determination of 2-methylimidazole, 4-methylimidazole and 2-acetyl-4-(1,2,3,4-tetrahydroxybutyl)imidazole in caramel colours and cola using LC/MS/MS.

    PubMed

    Schlee, Claudia; Markova, Mariya; Schrank, Julia; Laplagne, Fanette; Schneider, Rüdiger; Lachenmeier, Dirk W

    2013-05-15

    Substituted imidazoles recently came under scrutiny as they may be indirectly introduced into cola beverages via the use of class IV (E150d) caramel colours and may pose health hazards. A LC/MS/MS method was developed for determining 2- and 4-methylimidazole (2-MI, 4-MI) and 2-acetyl-4-(1,2,3,4)-tetrahydroxybutylimidazole (THI) in beverages and caramel colours. The method is very rapid and easy to conduct as it requires only dilution in eluent for sample preparation. For 4-MI, the recovery was between 94 and 102% for spiked cola samples. The limit of detection was 2μg/L in the measuring solution (corresponding to 40μg/L for cola samples diluted 1:20 during sample preparation). 97 cola samples and 13 caramel colours from Germany and France were analysed. From the 3 analytes, only 4-MI was found in the samples with very varying concentrations (non quantifiable traces to 0.6mg/L in colas and 175-658mg/kg in E150d). The exposure for cola drinkers in worst case scenarios is estimated to be 2-5μg/kg bodyweight/day, which is judged as being only a low risk for public health. PMID:23141774

  11. Design, synthesis, and characterization of (1-(4-aryl)- 1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates against Mycobacterium tuberculosis.

    PubMed

    Venugopala, Katharigatta N; Dharma Rao, G B; Bhandary, Subhrajyoti; Pillay, Melendhran; Chopra, Deepak; Aldhubiab, Bandar E; Attimarad, Mahesh; Alwassil, Osama Ibrahim; Harsha, Sree; Mlisana, Koleka

    2016-01-01

    The novel (1-(4-aryl)-1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives were synthesized by the click reaction of the dihydropyrimidinones, bearing a terminal alkynyl group, with various substituted aryl azides at room temperature using a catalytic amount of Cu(OAc)2 and sodium ascorbate in a 1:2 ratio of acetone and water as a solvent. The newly synthesized compounds were characterized by a number of spectroscopic techniques, such as infrared, liquid chromatography-mass spectrometry, (1)H, and (13)C nuclear magnetic resonance along with single crystal X-ray diffraction. The current procedure for the synthesis of 1,2,3-triazole hybrids with dihydropyrimidinones is appropriate for the synthesis of a library of analogs 7a-l and the method accessible here is operationally simple and has excellent yields. The title compounds 7a-l were evaluated for their in vitro antitubercular activity against H37RV and multidrug-resistant strains of Mycobacterium tuberculosis by resazurin microplate assay plate method and it was found that compound 7d was promising against H37RV and multidrug-resistant strains of M. tuberculosis at 10 and 15 μg/mL, respectively. PMID:27601885

  12. Design, synthesis, and characterization of (1-(4-aryl)- 1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates against Mycobacterium tuberculosis

    PubMed Central

    Venugopala, Katharigatta N; Dharma Rao, G B; Bhandary, Subhrajyoti; Pillay, Melendhran; Chopra, Deepak; Aldhubiab, Bandar E; Attimarad, Mahesh; Alwassil, Osama Ibrahim; Harsha, Sree; Mlisana, Koleka

    2016-01-01

    The novel (1-(4-aryl)-1H-1,2,3-triazol-4-yl)methyl, substituted phenyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate derivatives were synthesized by the click reaction of the dihydropyrimidinones, bearing a terminal alkynyl group, with various substituted aryl azides at room temperature using a catalytic amount of Cu(OAc)2 and sodium ascorbate in a 1:2 ratio of acetone and water as a solvent. The newly synthesized compounds were characterized by a number of spectroscopic techniques, such as infrared, liquid chromatography-mass spectrometry, 1H, and 13C nuclear magnetic resonance along with single crystal X-ray diffraction. The current procedure for the synthesis of 1,2,3-triazole hybrids with dihydropyrimidinones is appropriate for the synthesis of a library of analogs 7a-l and the method accessible here is operationally simple and has excellent yields. The title compounds 7a-l were evaluated for their in vitro antitubercular activity against H37RV and multidrug-resistant strains of Mycobacterium tuberculosis by resazurin microplate assay plate method and it was found that compound 7d was promising against H37RV and multidrug-resistant strains of M. tuberculosis at 10 and 15 μg/mL, respectively. PMID:27601885

  13. 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...

  14. 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...

  15. 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...

  16. 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...

  17. 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...

  18. 40 CFR 721.5780 - Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phenol, 4,4â²-(oxybis(2,1... Specific Chemical Substances § 721.5780 Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance phenol,...

  19. 40 CFR 721.5780 - Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Phenol, 4,4â²-(oxybis(2,1... Specific Chemical Substances § 721.5780 Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance phenol,...

  20. 40 CFR 721.5780 - Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Phenol, 4,4â²-(oxybis(2,1... Specific Chemical Substances § 721.5780 Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance phenol,...

  1. 40 CFR 721.5780 - Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Phenol, 4,4â²-(oxybis(2,1... Specific Chemical Substances § 721.5780 Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance phenol,...

  2. 40 CFR 721.5780 - Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 4,4â²-(oxybis(2,1... Specific Chemical Substances § 721.5780 Phenol, 4,4′-(oxybis(2,1-ethanediylthio)bis-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance phenol,...

  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. Discovery of N-(4-(2-Amino-3-chloropyridin-4-yloxy)-3-fluorophenyl)-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide (BMS-777607), a Selective and Orally Efficacious Inhibitor of the Met Kinase Superfamily

    SciTech Connect

    Schroeder, Gretchen M.; An, Yongmi; Cai, Zhen-Wei; Chen, Xiao-Tao; Clark, Cheryl; Cornelius, Lyndon A.M.; Dai, Jun; Gullo-Brown, Johnni; Gupta, Ashok; Henley, Benjamin; Hunt, John T.; Jeyaseelan, Robert; Kamath, Amrita; Kim, Kyoung; Lippy, Jonathan; Lombardo, Louis J.; Manne, Veeraswamy; Oppenheimer, Simone; Sack, John S.; Schmidt, Robert J.; Shen, Guoxiang; Stefanski, Kevin; Tokarski, John S.; Trainor, George L.; Wautlet, Barri S.; Wei, Donna; Williams, David K.; Zhang, Yingru; Zhang, Yueping; Fargnoli, Joseph; Borzilleri, Robert M.

    2009-12-01

    Substituted N-(4-(2-aminopyridin-4-yloxy)-3-fluoro-phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamides were identified as potent and selective Met kinase inhibitors. Substitution of the pyridine 3-position gave improved enzyme potency, while substitution of the pyridone 4-position led to improved aqueous solubility and kinase selectivity. Analogue 10 demonstrated complete tumor stasis in a Met-dependent GTL-16 human gastric carcinoma xenograft model following oral administration. Because of its excellent in vivo efficacy and favorable pharmacokinetic and preclinical safety profiles, 10 has been advanced into phase I clinical trials.

  5. 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

  6. (2E)-1-[5-Methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]-3-[4-(piperidin-1-yl)phen­yl]prop-2-en-1-one1

    PubMed Central

    Abdel-Wahab, Bakr F.; Abdel-Latif, Ehab; Ng, Seik Weng; Tiekink, Edward R. T.

    2013-01-01

    Two independent mol­ecules comprise the asymmetric unit of the title compound, C24H26N4O. The major difference between them is found in the relative orientation of the triazole-bound p-tolyl group which have the opposite sense of twist [N—N—C—C torsion angles = 55.8 (3) and −49.8 (3)°]. The chalcone residue is almost coplanar with the triazole ring [N—C—C—O and C—C—C—C torsion angles = −178.9 (2) and −178.5 (2)°, respectively; cf. 177.9 (3) and 168.5 (3)°, respectively, in the second mol­ecule]. The conformation about each C=C double bond is E and in each case the triazole methyl group is syn to the carbonyl O atom. In the crystal, mol­ecules aggregate into layers parallel to (-113). The first independent mol­ecule self-associates into a layer via C—H⋯O and C—H⋯π inter­actions. By contrast, layers comprising the second independent mol­ecule do not feature specific inter­actions between mol­ecules. The global crystal packing comprises alternating layers. PMID:23723806

  7. The WO stars. II. Long slit spectroscopy of the G2.4+1.4 nebula around Sand 4.

    NASA Astrophysics Data System (ADS)

    Polcaro, V. F.; Rossi, C.; Norci, L.; Viotti, R.

    1995-11-01

    We have investigated the association of the massive, evolved WO star Sand 4 (WR 102) with the peculiar diffuse nebula G2.4+1.4 in which it is embedded. Long slit spectra at four different positions were used to study many regions of the nebula and to derive their physical parameters. From the Hα/Hβ ratio a mean E_B-V_=1.25 is derived, with regions of enhanced reddening around Sand 4, and, possibly, at the NE knot of the nebula. We find that the electron density varies from less than 100 to 900cm^-2^. The ionization largely changes from one region to another, reaching a maximum at the bright arc north of Sand 4. Regions of strong He II λ468.6 emission are found to the east and 4" west of Sand 4. Some of the knots of which the nebula is composed appear overabundant in He, with He/H up to >0.2. Two regions of the nebula present a marked nitrogen anomaly. We suggest that some regions of the nebula, to the NE and to the west might be the shock front which should have been generated by enhanced mass loss during a previous LBV phase of the star, which is presently forming a partially hidden ring-like structure. The variable helium and nitrogen enrichment of the nebula is tentatively linked with the evolutionary history of Sand 4, in the framework of the present-day evolutionary models of very high mass stars. We also suggest that the successive mass loss phases of the central star are associated with an evolutionary path in the He/H, N^+^/S^+^ diagram. The final fate of Sand 4 should be a type Ib supernova, embedded in a ring-like nebular structure, such as that observed in the Kepler SNR.

  8. Crystal engineering using bisphenols and trisphenols. Complexes with 1,10-phenanthroline: hydrogen-bonded chains in adducts with 4,4'-biphenol (1/1) and 4,4'-sulfonyldiphenol (2/3), pi-pi stacked chains in the (1/2) adduct with 4,4'-thiodiphenol, and pairwise-interwoven nets in 1,1,1-tris(4-hydroxyphenyl)ethane-1,10-phenanthroline-methanol (1/1/1).

    PubMed

    Ferguson; Glidewell; Lavender

    1999-08-01

    In 4,4'-biphenol-1,10-phenanthroline (1/1) [systematic name: 4,4'-biphenyldiol-1,10-phenanthroline (1/1)] the diphenol molecules lie across centres of inversion and the phenanthroline molecules lie across twofold rotation axes; the phenanthroline molecules act as chain-building units and the molecular components are linked into steeply zigzag C(16) chains parallel to [101] by means of O-H.N hydrogen bonds. In the structure of 4,4'-thiodiphenol-1,10-phenanthroline (1/2) the phenanthroline molecules act as chain-terminating units; the supramolecular aggregation is finite, with the bisphenol linked to each phenanthroline molecule by means of a single O-H.N hydrogen bond. pi-pi stacking interactions between the phenanthroline molecules in neighbouring hydrogen-bonded aggregates serve to link these aggregates into a continuous two-dimensional array. The phenanthroline molecules in 4,4'-sulfonyldiphenol-1,10-phenanthroline (2/3) play two roles: molecules in general positions act as chain-terminating units and are linked to the sulfonyldiphenol molecules by means of three-centre O-H.(N)(2) hydrogen bonds, while those lying across twofold rotation axes act as chain builders and are linked to two different sulfonyldiphenol molecules by means of a two-centre O-H.N hydrogen bond in each case; the resulting U-shaped five-component aggregates are further linked by C-H.O=S hydrogen bonds into a C(3)(3)(17)[R(2)(2)(12)] 'chain of rings' along [001]. In 1,1,1-tris(4-hydroxyphenyl)ethane-1,10-phenanthroline-methanol (1/1/1) [systematic name: 4,4',4"-ethylidynetriphenol-1,10-phenanthroline-methanol (1/1/1)] the phenanthroline molecules again act as chain-terminating units: the trisphenol molecules and the methanol molecules are linked by O-H.O hydrogen bonds into two-dimensional nets built from R(6)(6)(42) rings, and pairs of these nets are interwoven. The formation of each net utilizes two hydroxyl groups per trisphenol molecule as hydrogen-bond donors and the remaining hydroxyl

  9. Synthesis and structure of 1-methyl-2,3-dihydro-1,2,4-triazolium salts and their free bases

    SciTech Connect

    Pinson, V.V.; Krustalev, V.A.; Matveeva, Z.M.; Zelenin, K.N.

    1985-04-01

    1-Methyl-2,3-dihydro-1,2,4-triazolium iodides can be obtained by reacting methylhydrazones with S-methylthioamide hydriodides, by condensing 2-methylamidrazone hydriodides with aldehydes and ketones, or by reacting methyl iodide with 1-alkylidene(or arylidene) benzamidrazones. In solutions these salts are capable of undergoing tautomerism to 1-alkylidene(or arylidene)-2-methylamidrazone hydriodides. The influence of the structural factors on the position of the tautomeric equilibrium has been studied. The free bases obtained by neutralization of the respective salts by an alkali metal hydroxide are heretofore undescribed 1-alkylidene(or arylidene)-2-methylhydrazidoimines or 4-triazolines, depending on their structure. Under the action of oxygen, these compounds are readily oxidized to substituted 1-methyl-1,2,4-triazoles with heating.

  10. Synthesis of chiral 2,3-disubstituted 1,4-diazabicyclo[2.2.2]octane derivatives.

    PubMed

    Periasamy, Mariappan; Edukondalu, Athukuri; Reddy, Polimera Obula

    2015-04-01

    Racemic 2,3-diaryl-1,4-diazabicyclo[2.2.2]octane (DABCO) derivatives are synthesized from the readily accessible piperazines in 50-64% yield by cyclization using ethylene bromide, triethylamine, and KI at 80 °C. The enantiomerically enriched 2,3-diphenylpiperazine and the 2,3-bis(1-naphthyl)piperazine derivatives are prepared by a resolution method using commercially available optically active acids, yielding the corresponding DABCO derivatives in 51-64% yield with up to 99% ee. This mild cyclization can also be applied to enantiopure camphanyldiamine derivatives, and the products are obtained in 72-86% yields. PMID:25756201

  11. Synthesis and crystal structure of 2-(4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

    NASA Astrophysics Data System (ADS)

    Li, S.-J.; Shen, D.; Zhang, C.-Z.

    2015-11-01

    The title compound 2-(4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol was synthesized by the reaction of phenol with hexafluoroacetone using mesitylene as solvent and. methanesulfonic acid as catalist. The structure is determined by X-ray structure analysis. Two kinds of strong intermolecular hydrogen bonds O( Alk)-H···O( Ar)and O( Ar)-H···O( Alk) are formed in crystal. These hydrogen bonds connect the molecules into two-dimensional layers. Based on theoretical calculations of the electronic structure of the title compound, its application in fluoro-containing materials is predicted. The title compound may be employed to synthesize many organic fluoro-containing polymers, because alcoholic hydroxyl and phenolic hydroxyl are easily deprotonated.

  12. Tin(IV) tetrahalide complexes of 2-amino-1,3,4-thiadiazole and 2-ethylamino-1,3,4-thiadiazole

    NASA Astrophysics Data System (ADS)

    Benedetti, Adriano; Fabretti, Antonio C.; Peyronel, Giorgio; Zanoli, Aline F.

    The following tin(IV) tetrahalide complexes of 2-amino-1,3,4-thiadiazole ( atz, L) and 2-ethylamino-1,3,4-thiadiazole ( eatz, L') have been prepared and investigated by i.r. and Raman spectroscopy: SnCl 4L 1.5, SnBr 4L 1.5, SnBr 4L 4, SnI 4L 3, SnI 4L 6, SnCl 4L' 1.33, SnCl 4L' 2.25·CH 2Cl 2, SnBr 4L' 2, SnBr 4L' 3, SnBr 4L' 5, SnI 4L' 5. The ligands are bonded through the aminic nitrogen atom with ν(SnN) bands in the 555-385 and 520-355 cm -1 regions for the atz and eatz complexes, respectively. In some complexes some bridging ligand molecules may be bonded also through a ring-nitrogen atom. For the first four eatz-complexes a cis-configuration may be established.

  13. Volumetric Properties of the Mixture Pentafluoroethane C2HF5 + C2H2F4 1,1,1,2-Tetrafluoroethane (VMSD1541, LB3231_V)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume A 'Binary Liquid Systems of Nonelectrolytes I' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'Volumetric Properties of the Mixture Pentafluoroethane C2HF5 + C2H2F4 1,1,1,2-Tetrafluoroethane (VMSD1541, LB3231_V)' providing data from direct measurement of thermodynamic speed of sound at variable pressure and constant temperature and mole fraction.

  14. 1-(Piperidin-1-yl)-3-(2,4,6-trimethyl-phen-yl)propan-2-ol.

    PubMed

    Maharramov, Abel M; Khalilov, Ali N; Gurbanov, Atash V; Allahverdiyev, Mirze A; Ng, Seik Weng

    2011-01-01

    The title compound, C(17)H(27)NO, features a bufferfly-shaped substituted 2-propanol having an aromatic ring on the 1-carbon and a piperidine ring on the 3-carbon. The piperidine ring adopts a chair conformation and its N atom shows a trigonal coordination. In the crystal, the hy-droxy group inter-acts with the N atom of an inversion-related mol-ecule, generating an O-H⋯N hydrogen-bonded dimer. PMID:21522478

  15. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo], trisodium salt. 721.5260 Section 721...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4-......

  16. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo], trisodium salt. 721.5260 Section 721...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4-......

  17. 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...

  18. 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.

  19. Vapor-Liquid Equilibrium in the Mixture 1,1,1,2-Tetrafluoroethane C2H2F4 + C4H10O2 2,5-Dioxahexane (EVLM1111, LB5748_E)

    NASA Astrophysics Data System (ADS)

    Cibulka, I.; Fontaine, J.-C.; Sosnkowska-Kehiaian, K.; Kehiaian, H. V.

    This document is part of Subvolume C 'Binary Liquid Systems of Nonelectrolytes III' of Volume 26 'Heats of Mixing, Vapor-Liquid Equilibrium, and Volumetric Properties of Mixtures and Solutions' of Landolt-Börnstein Group IV 'Physical Chemistry'. It contains the Chapter 'vapor-Liquid Equilibrium in the Mixture 1,1,1,2-Tetrafluoroethane C2H2F4 + C4H10O2 2,5-Dioxahexane (EVLM1111, LB5748_E)' providing data from direct measurement of pressure at variable mole fraction in liquid phase and constant temperature.

  20. Chemically induced Parkinson's disease: intermediates in the oxidation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine to the 1-methyl-4-phenyl-pyridinium ion

    SciTech Connect

    Chacon, J.N.; Chedekel, M.R.; Land, E.J.; Truscott, T.G.

    1987-04-29

    Various unstable intermediate oxidation states have been postulated in the metabolic activation of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine to the 1-methyl-4-phenyl pyridinium ion. We now report the first direct observation of these free radical intermediates by pulse radiolysis and flash photolysis. Studies are described of various reactions of such species, in particular with dopamine whose autoxidation to dopamine quinone is reported to be potentiated by 1-methyl-4-phenyl-1,2,3, 6-tetrahydropyridine.

  1. Approved Site Treatment Plan, Volumes 1 and 2. Revision 4

    SciTech Connect

    Helmich, E.H.; Molen, G.; Noller, D.

    1996-03-22

    The US Department of Energy, Savannah River Operations Office (DOE-SR), has prepared the Site Treatment Plan (STP) for Savannah River Site (SRS) mixed wastes in accordance with RCRA Section 3021(b), and SCDHEC has approved the STP (except for certain offsite wastes) and issued an order enforcing the STP commitments in Volume 1. DOE-SR and SCDHEC agree that this STP fulfills the requirements contained in the FFCAct, RCRA Section 3021, and therefore, pursuant to Section 105(a) of the FFCAct (RCRA Section 3021(b)(5)), DOE`s requirements are to implement the plan for the development of treatment capacities and technologies pursuant to RCRA Section 3021. Emerging and new technologies not yet considered may be identified to manage waste more safely, effectively, and at lower cost than technologies currently identified in the plan. DOE will continue to evaluate and develop technologies that offer potential advantages in public acceptance, privatization, consolidation, risk abatement, performance, and life-cycle cost. Should technologies that offer such advantages be identified, DOE may request a revision/modification of the STP in accordance with the provisions of Consent Order 95-22-HW. The Compliance Plan Volume (Volume 1) identifies project activity schedule milestones for achieving compliance with Land Disposal Restrictions (LDR). Information regarding the technical evaluation of treatment options for SRS mixed wastes is contained in the Background Volume (Volume 2) and is provided for information.

  2. Handbook for electron beam welding of 8-inch thick 2-1/4 Cr-1 Mo

    SciTech Connect

    Weber, Charles M.

    1980-08-01

    Purpose of this handbook is to provide a detailed procedure for electron beam welding 8 in. thick SA387 Grade 22 Class 2. Adherence to the procedure will allow others to produce electron beam welds in 8 in. thick 2-1/4 Cr-1 Mo. A justification or description of the effects of alterations of the welding procedure is not included in this report. These effects, along with a metallographic characterization and the mechanical properties produced by the welding procedure, etc., are described in report DOE/10244-10, Electron Beam Welding of 8-in. thick 2-1/4 Cr-1 Mo, Final Report under Contract DE-AC05-77OR10244.

  3. Crystal structures of three co-crystals of 4,4′-bipyridyl with 4-alk­oxy­benzoic acids: 4-eth­oxy­benzoic acid–4,4′-bipyridyl (2/1), 4-n-propoxybenzoic acid–4,4′-bipyridyl (2/1) and 4-n-but­oxy­benzoic acid–4,4′-bipyridyl (2/1)

    PubMed Central

    Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki

    2015-01-01

    The crystal structures of three hydrogen-bonded co-crystals of 4-alk­oxy­benzoic acid–4,4′-bipyridyl (2/1), namely, 2C9H10O3·C10H8N2, (I), 2C10H12O3·C10H8N2, (II) and 2C11H14O3·C10H8N2, (III), have been determined at 93 K. Although the structure of (I) has been determined in the space group P21 with Z = 4 [Lai et al. (2008 ▸). J. Struct. Chem. 49, 1137–1140], the present study shows that the space group is P21/n with Z = 4. In each crystal, the components are linked by O—H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1 unit of the acid and the base. The 2:1 unit of (I) adopts nearly pseudo-C 2 symmetry, viz. twofold rotation around an axis passing through the mid-point of the central C—C bond of 4,4′-bipyridyl, while the units of (II) and (III), except for the terminal alkyl chains, have pseudo-inversion symmetry. The 2:1 units of (I), (II) and (III) are linked via C—H⋯O hydrogen bonds, forming sheet, double-tape and tape structures, respectively. PMID:26594494

  4. COL4A1 and COL4A2 mutations and disease: insights into pathogenic mechanisms and potential therapeutic targets

    PubMed Central

    Kuo, Debbie S.; Labelle-Dumais, Cassandre; Gould, Douglas B.

    2012-01-01

    Heterotrimers composed of collagen type IV alpha 1 (COL4A1) and alpha 2 (COL4A2) constitute one of the most abundant components of nearly all basement membranes. Accordingly, mutations in COL4A1 or COL4A2 are pleiotropic and contribute to a broad spectrum of disorders, including myopathy, glaucoma and hemorrhagic stroke. Here, we summarize the contributions of COL4A1 and COL4A2 mutations in human disease, integrate knowledge gained from model organisms and evaluate the implications for pathogenic mechanisms and therapeutic approaches. PMID:22914737

  5. New short and general synthesis of three key Maillard flavour compounds: 2-Acetyl-1-pyrroline, 6-acetyl-1,2,3,4-tetrahydropyridine and 5-acetyl-2,3-dihydro-4H-1,4-thiazine.

    PubMed

    Deblander, Jurgen; Van Aeken, Sam; Adams, An; De Kimpe, Norbert; Abbaspour Tehrani, Kourosch

    2015-02-01

    A new general synthetic route towards three key Maillard flavour compounds, namely 2-acetyl-1-pyrroline, 6-acetyl-1,2,3,4-tetrahydropyridine and 5-acetyl-2,3-dihydro-4H-1,4-thiazine, was developed. The key step in the process is the methylenation reaction of azaheterocyclic carboxylic esters by means of dimethyltitanocene, giving rise to intermediate vinyl ethers which can be considered as excellent and stable precursors for the title compounds, as a simple acidic treatment of these precursors suffices to release the characteristic Maillard flavours. PMID:25172717

  6. 2-Methyl-1,1-diphenyl-2-[(4S)-4-phenyl-4,5-di­hydro-1,3-oxazol-2-yl]propan-1-ol

    PubMed Central

    Jia, Wen-Xiao; Hu, Yu-Lai; Huang, Dang-Feng; Niu, Teng; Ma, Yan-Jun

    2013-01-01

    In the title compound, C25H25NO2, the phenyl ring on the 1,3-oxazole ring is disordered over two positions with occupancies of 0.600 (4) and 0.400 (4). The inter­planar angle between these two disordered rings is 77.8 (2)°. There is an intra­molecular O—H⋯N hydrogen bond of moderate strength. In the crystal, C—H⋯π inter­actions interconnect neighbouring molecules. The absolute structure has been derived from the known absolute structure of the reagents. PMID:24046603

  7. Diaqua­bis­{5-(pyridin-2-yl-κN)-3-[4-(pyridin-4-yl)phen­yl]-1H-1,2,4-triazol-1-ido-κN 1}iron(II)

    PubMed Central

    Li, Bin

    2013-01-01

    In the centrosymmetric title complex, [Fe(C18H12N5)2(H2O)2], the FeII ion, lying on an inversion centre, is coordinated by two N,N′-bidentate 5-(pyridin-2-yl)-3-[4-(pyridin-4-yl)phen­yl]-1H-1,2,4-triazol-1-ide ligands and two water mol­ecules in a trans-FeO2N4 geometry. In the ligand, the triazole ring makes dihedral angles of 5.21 (18) and 6.7 (2)°, respectively, with the adjacent pyridine and benzene rings. In the crystal, mol­ecules are linked by O—H⋯N hydrogen bonds, generating a three-dimensional network. PMID:23476509

  8. (S)-1,2-Dimethyl-1,1,2-triphenyl-2-(4-piperidiniometh­yl)disilane chloride

    PubMed Central

    Däschlein, Christian; Gessner, Viktoria H.; Strohmann, Carsten

    2008-01-01

    The title compound, C26H34NSi2 +·Cl−, shows chirality at silicon. Because of its highly selective synthesis with an e.r. of >99:1 by means of a racemic resolution with mandelic acid, the free disilane is of great importance to the chemistry of highly enanti­omerically enriched lithio­silanes and their trapping products. N—H⋯Cl hydrogen bonding is present between the protonated nitro­gen atom of the piperidino group and the chloride counter-anion. The silicon–silicon distance as well as silicon–carbon and carbon–nitro­gen bond lengths are in the same ranges as in other quaternary, functionalized di- and tetra­silanes. PMID:21201154

  9. (S)-1,2-Dimethyl-1,1,2-triphenyl-2-(4-piperidiniometh-yl)disilane chloride.

    PubMed

    Däschlein, Christian; Gessner, Viktoria H; Strohmann, Carsten

    2008-01-01

    The title compound, C(26)H(34)NSi(2) (+)·Cl(-), shows chirality at silicon. Because of its highly selective synthesis with an e.r. of >99:1 by means of a racemic resolution with mandelic acid, the free disilane is of great importance to the chemistry of highly enanti-omerically enriched lithio-silanes and their trapping products. N-H⋯Cl hydrogen bonding is present between the protonated nitro-gen atom of the piperidino group and the chloride counter-anion. The silicon-silicon distance as well as silicon-carbon and carbon-nitro-gen bond lengths are in the same ranges as in other quaternary, functionalized di- and tetra-silanes. PMID:21201154

  10. Synthesis and Antimicrobial Activity of Some New 2-(3-(4-Aryl)-1-phenyl-1H-pyrazol-4-yl) Chroman-4-ones.

    PubMed

    Prakash, O; Hussain, K; Aneja, K R; Sharma, C

    2011-09-01

    Seven new 2-(3-(4-aryl)-1-phenyl-1H-pyrazol-4-yl) chroman-4-ones (4a-4g) have been synthesized by cyclization of 2-hydroxychalcone analogues of pyrazole 3a-3g using conc. HCl in acetic acid. The structures of the compounds 4a-4g were established by the combined use of (1)HNMR, IR and mass spectra. All the seven compounds were tested in vitro for their antibacterial activity against two Gram positive bacteria namely Staphylococcus aureus and Bacillus subtilis and two Gram negative bacteria Escherichia coli and Pseudomonas aeruginosa. The compounds 4b, 4c, 4e, 4f, 4g have displayed good antibacterial activity when compared with commercially available antibiotic, ciprofloxacin. These compounds also were screened for their antifungal activity against two ear pathogenic fungi, namely Aspergillus Niger and A. flavus. The compounds 4a, 4c, 4d, 4g exhibited good antifungal activity when compared with commercially available antifungal, fluconazole. PMID:22923876

  11. Synthesis and Antimicrobial Activity of Some New 2-(3-(4-Aryl)-1-phenyl-1H-pyrazol-4-yl) Chroman-4-ones

    PubMed Central

    Prakash, O.; Hussain, K.; Aneja, K. R.; Sharma, C.

    2011-01-01

    Seven new 2-(3-(4-aryl)-1-phenyl-1H-pyrazol-4-yl) chroman-4-ones (4a-4g) have been synthesized by cyclization of 2-hydroxychalcone analogues of pyrazole 3a-3g using conc. HCl in acetic acid. The structures of the compounds 4a-4g were established by the combined use of 1HNMR, IR and mass spectra. All the seven compounds were tested in vitro for their antibacterial activity against two Gram positive bacteria namely Staphylococcus aureus and Bacillus subtilis and two Gram negative bacteria Escherichia coli and Pseudomonas aeruginosa. The compounds 4b, 4c, 4e, 4f, 4g have displayed good antibacterial activity when compared with commercially available antibiotic, ciprofloxacin. These compounds also were screened for their antifungal activity against two ear pathogenic fungi, namely Aspergillus Niger and A. flavus. The compounds 4a, 4c, 4d, 4g exhibited good antifungal activity when compared with commercially available antifungal, fluconazole. PMID:22923876

  12. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

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

  13. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

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

  14. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

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

  15. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

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

  16. Synthesis of thin film containing 4-amino-1,2,4-triazole iron(II) complexes

    NASA Astrophysics Data System (ADS)

    Onggo, Djulia

    2014-03-01

    The Iron(II) complex with 4-amino-1,2,4 triazole (NH2-trz) ligand has potential applications as smart material since the compounds show a distinct color change from lilac at low temperature to colorless at high temperature. The lilac color of the complex represent the diamagnetic low spin state while the colorless correspond to the paramagnetic high spin state of iron(II). The transition between the two states could be tuned by changing the anionic group. Generally, the complex was synthesized directly from aqueous solution of iron(II) salt with considerable amounts of NH2-trz solution produced solid powder compound. For application as an electronic molecular device, the complex should be obtained as a thin film. The transparent [Fe(NH2trz)3]-Nafion film has been successfully obtained, however, no anion variation can be produced since the nafion is an anionic resin. In this work, the [Fe(NH2trz)3]-complexes with several anions have been synthesized inside nata de coco membrane that commonly used as a medium for deposition metal nano-particles. After drying the membrane containing the complex became a thin film. At room temperature, the film containing iron(II) complexes of sulphate and nitrate salts show lilac color, similar to that of the original complexes in the powder form. On heating, the color of the complex film changed to colorless and this color change was observed reversibly. In contrast, the films containing perchlorate and tetrafluoroborate iron(II) complexes are colorless at room temperature and changed to lilac on cooling. The significant color changing of the iron(II)complexes in the nata de coco film can be used for demonstration thermo chromic effect of smart materials with relatively small amount of the compounds.

  17. Synthesis of thin film containing 4-amino-1,2,4-triazole iron(II) complexes

    SciTech Connect

    Onggo, Djulia

    2014-03-24

    The Iron(II) complex with 4-amino-1,2,4 triazole (NH{sub 2}-trz) ligand has potential applications as smart material since the compounds show a distinct color change from lilac at low temperature to colorless at high temperature. The lilac color of the complex represent the diamagnetic low spin state while the colorless correspond to the paramagnetic high spin state of iron(II). The transition between the two states could be tuned by changing the anionic group. Generally, the complex was synthesized directly from aqueous solution of iron(II) salt with considerable amounts of NH{sub 2}-trz solution produced solid powder compound. For application as an electronic molecular device, the complex should be obtained as a thin film. The transparent [Fe(NH{sub 2}trz){sub 3}]-Nafion film has been successfully obtained, however, no anion variation can be produced since the nafion is an anionic resin. In this work, the [Fe(NH{sub 2}trz){sub 3}]-complexes with several anions have been synthesized inside nata de coco membrane that commonly used as a medium for deposition metal nano-particles. After drying the membrane containing the complex became a thin film. At room temperature, the film containing iron(II) complexes of sulphate and nitrate salts show lilac color, similar to that of the original complexes in the powder form. On heating, the color of the complex film changed to colorless and this color change was observed reversibly. In contrast, the films containing perchlorate and tetrafluoroborate iron(II) complexes are colorless at room temperature and changed to lilac on cooling. The significant color changing of the iron(II)complexes in the nata de coco film can be used for demonstration thermo chromic effect of smart materials with relatively small amount of the compounds.

  18. 40 CFR 721.1193 - Benzene, 2-bromo-1,4-dimethoxy-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzene, 2-bromo-1,4-dimethoxy-. 721... Substances § 721.1193 Benzene, 2-bromo-1,4-dimethoxy-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 2-bromo-1,4-dimethoxy- (PMN...

  19. 40 CFR 721.1193 - Benzene, 2-bromo-1,4-dimethoxy-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzene, 2-bromo-1,4-dimethoxy-. 721... Substances § 721.1193 Benzene, 2-bromo-1,4-dimethoxy-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 2-bromo-1,4-dimethoxy- (PMN...

  20. 40 CFR 721.10366 - Benzene, 4-bromo-1,2-dimethyl-.

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzene, 4-bromo-1,2-dimethyl-. 721... Substances § 721.10366 Benzene, 4-bromo-1,2-dimethyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 4-bromo-1,2-dimethyl-(PMN...

  1. 40 CFR 721.1193 - Benzene, 2-bromo-1,4-dimethoxy-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzene, 2-bromo-1,4-dimethoxy-. 721... Substances § 721.1193 Benzene, 2-bromo-1,4-dimethoxy-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 2-bromo-1,4-dimethoxy- (PMN...

  2. 40 CFR 721.10366 - Benzene, 4-bromo-1,2-dimethyl-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzene, 4-bromo-1,2-dimethyl-. 721... Substances § 721.10366 Benzene, 4-bromo-1,2-dimethyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 4-bromo-1,2-dimethyl-(PMN...

  3. 40 CFR 721.10366 - Benzene, 4-bromo-1,2-dimethyl-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzene, 4-bromo-1,2-dimethyl-. 721... Substances § 721.10366 Benzene, 4-bromo-1,2-dimethyl-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 4-bromo-1,2-dimethyl-(PMN...

  4. 40 CFR 721.1193 - Benzene, 2-bromo-1,4-dimethoxy-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... 40 Protection of Environment 30 2010-07-01 2010-07-01 false Benzene, 2-bromo-1,4-dimethoxy-. 721... Substances § 721.1193 Benzene, 2-bromo-1,4-dimethoxy-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 2-bromo-1,4-dimethoxy- (PMN...

  5. 40 CFR 721.1193 - Benzene, 2-bromo-1,4-dimethoxy-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzene, 2-bromo-1,4-dimethoxy-. 721... Substances § 721.1193 Benzene, 2-bromo-1,4-dimethoxy-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as benzene, 2-bromo-1,4-dimethoxy- (PMN...

  6. Synthesis and antimicrobial activity of some novel fused heterocyclic 1,2,4-triazolo [3,4-b][1,3,4] thiadiazine derivatives

    PubMed Central

    Sahu, Jagdish K.; Ganguly, Swastika; Kaushik, Atul

    2014-01-01

    In the present investigation, the synthesis and antimicrobial evaluation of 1,2,4-triazolo [3,4-b][1,3,4] thiadiazine including different pharmacophores are aimed at. In this study, a series of 6-aryl-3- (3,4 -dialkoxyphenyl)-7H -[1,2,4]triazolo [3,4-b][1,3,4] thiadiazine (7a-7k) was synthesized by condensing 4-amino-5-(3,4-dialkoxyphenyl)-4H-[1,2,4]- triazole-3-thiol (6) with various aromatic carboxylic acids in the presence of phenacyl bromides through one-pot reaction. Eleven fused heterocyclic derivatives were successfully synthesized. The structures of these newly synthesized compounds were characterized by IR, 1H NMR and mass spectroscopic studies. All the synthesized compounds were screened for their antimicrobial evaluation. Some of the compounds exhibited promising antimicrobial activity. From the present study it may be concluded that synthesized compounds are fruitful in terms of their structural novelty and marked biological activities. These compounds could be further modified to develop potential and safer antifungal agents. PMID:24959418

  7. Programmed cell death protein 4 suppresses CDK1/cdc2 via induction of p21(Waf1/Cip1).

    PubMed

    Göke, R; Barth, P; Schmidt, A; Samans, B; Lankat-Buttgereit, B

    2004-12-01

    We show that the recently discovered tumor suppressor pdcd4 represses the transcription of the mitosis-promoting factor cyclin-dependent kinase (CDK)1/cdc2 via upregulation of p21(Waf1/Cip1). p21(Waf1/Cip1) inhibits CDK4/6 and CDK2. Decrease of CDK4/6 and CDK2 enhances the binding of pRb to E2F/DP, which in turn together bind to and repress the cdc2 promoter. Upregulation of CDK1/cdc2 accompanied by a malignant change was previously reported in colon cancer. We show that expression of pdcd4 as an indirect suppressor of CDK1/cdc2 is lost in progressed carcinomas of lung, breast, colon, and prostate. Furthermore, it seems that localization and expression of pdcd4 directly correlate with tumor progression. Finally, the CDK1/cdc2 inhibitor roscovitine reduces the proliferation of several tumor cell lines, suggesting that inhibition of CDK1/cdc2 may be a useful strategy against malignant transformation. Therefore, pdcd4 might serve as a novel target for antineoplastic therapies. PMID:15317660

  8. 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

  9. 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

  10. Cd(II) complexes with different nuclearity and dimensionality based on 3-hydrazino-4-amino-1,2,4-triazole

    SciTech Connect

    Xu, Cai-Xia; Zhang, Jian-Guo Yin, Xin; Jin, Xin; Li, Tong; Zhang, Tong-Lai; Zhou, Zun-Ning

    2015-03-15

    A series of zero- to two-dimensional Cd(II) coordination compounds have been synthesized by the reaction of Cd(II) salts and 3-hydrazino-4-amino-1,2,4-triazole di-hydrochloride (HATr·2HCl). [CdCl{sub 2}(HATr){sub 2}] (1) and [Cd{sub 2}Cl{sub 4}(HATr){sub 2}(H{sub 2}O){sub 2}] (2) have discrete mononuclear and binuclear structures, respectively. [Cd(HATr){sub 2}(ClO{sub 4}){sub 2}]{sub n} (3) presents polymeric 1-D chain and [Cd{sub 2}(NO{sub 3}){sub 2}Cl{sub 2}(HATr){sub 2}]{sub n} (4) shows 2-D frameworks. All Cd(II) ions exhibit distorted octahedral configurations in 1–3, whilst both hexa and heptacoordinated Cd(II) are formed in 4. The HATr ligands adopt chelating coordinated mode in 1, while tri-dentate bridging–chelating mode in 24. The chloride ion is a mono-coordinated ligand in 1 and 2, but it bridges two adjacent metal ions in 4. Furthermore, thermal behaviors have been investigated and the results reveal that all complexes have good thermal stability. The impact sensitivity test indicates that complex 3 is sensitive to impact stimuli. - Graphical abstract: Four Cd(II) complexes based on 3-hydrazino-4-amino-1,2,4-triazole ligands exhibit diverse structures from mononuclear to 2D networks. - Highlights: • Cd(II) complexes containing 3-hydrazino-4-amino-1,2,4-triazole ligands. • Mononuclear, binuclear, 1-D and 2-D structures. • Good thermal stability. • Thermal decomposition kinetics.

  11. Magnetotransport studies of superconducting P r4F e2A s2T e1 -xO4

    NASA Astrophysics Data System (ADS)

    Pisoni, A.; Szirmai, P.; Katrych, S.; Náfrádi, B.; Gaál, R.; Karpinski, J.; Forró, L.

    2016-03-01

    We report a study of the electrical transport properties of single crystals of P r4F e2A s2T e1 -xO4 , a recently discovered iron-based superconductor. Resistivity, Hall effect, and magnetoresistance are measured in a broad temperature range revealing the role of electrons as dominant charge carriers. The significant temperature dependence of the Hall coefficient and the violation of Kohler's law indicate multiband effects in this compound. The upper critical field and the magnetic anisotropy are investigated in fields up to 16 T, applied parallel and perpendicular to the crystallographic c axis. Hydrostatic pressure up to 2 GPa linearly increases the critical temperature and the resistivity residual ratio. A simple two-band model is used to describe the transport and magnetic properties of P r4F e2A s2T e1 -xO4 . The model can successfully explain the strongly temperature-dependent negative Hall coefficient and the high magnetic anisotropy, assuming that the mobility of electrons is higher than that of holes.

  12. Ca(2+)-dependent and Ca(2+)-independent calmodulin binding sites in erythrocyte protein 4.1. Implications for regulation of protein 4.1 interactions with transmembrane proteins.

    PubMed

    Nunomura, W; Takakuwa, Y; Parra, M; Conboy, J G; Mohandas, N

    2000-03-01

    In vitro protein binding assays identified two distinct calmodulin (CaM) binding sites within the NH(2)-terminal 30-kDa domain of erythrocyte protein 4.1 (4.1R): a Ca(2+)-independent binding site (A(264)KKLWKVCVEHHTFFRL) and a Ca(2+)-dependent binding site (A(181)KKLSMYGVDLHKAKDL). Synthetic peptides corresponding to these sequences bound CaM in vitro; conversely, deletion of these peptides from a 30-kDa construct reduced binding to CaM. Thus, 4.1R is a unique CaM-binding protein in that it has distinct Ca(2+)-dependent and Ca(2+)-independent high affinity CaM binding sites. CaM bound to 4.1R at a stoichiometry of 1:1 both in the presence and absence of Ca(2+), implying that one CaM molecule binds to two distinct sites in the same molecule of 4.1R. Interactions of 4.1R with membrane proteins such as band 3 is regulated by Ca(2+) and CaM. While the intrinsic affinity of the 30-kDa domain for the cytoplasmic tail of erythrocyte membrane band 3 was not altered by elimination of one or both CaM binding sites, the ability of Ca(2+)/CaM to down-regulate 4. 1R-band 3 interaction was abrogated by such deletions. Thus, regulation of protein 4.1 binding to membrane proteins by Ca(2+) and CaM requires binding of CaM to both Ca(2+)-independent and Ca(2+)-dependent sites in protein 4.1. PMID:10692436

  13. Diaqua­bis­{5-(pyridin-2-yl-κN)-3-[4-(pyridin-4-yl)phen­yl]-1H-1,2,4-triazol-1-ido-κN 1}cobalt(II)

    PubMed Central

    Li, Bin

    2013-01-01

    In the centrosymmetic title complex, [Co(C18H12N5)2(H2O)2], the CoII ion is coordinated by two N,N′-bidentate 5-(pyridin-2-yl)-3-[4-(pyridin-4-yl)phen­yl]-1H-1,2,4-triazol-1-ide ligands and two water mol­ecules in a trans-CoO2N4 coordination geometry. In the ligand, the dihedral angles between the triazole ring and its adjacent pyridine and benzene rings are 5.57 (14) and 6.89 (16)°, respectively. In the crystal, mol­ecules are linked by O—H⋯N hydrogen bonds, generating a three-dimensional network. PMID:23476489

  14. 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.

  15. Anisotropic Molecular Orientation of Poly [4, 4'-oxydiphenylene- 1, 2, 3, 4-cyclobutanetetracarboximide] Films Irradiated by Linearly Polarized UV Light

    NASA Astrophysics Data System (ADS)

    Sakamoto, Kenji; Usami, Kiyoaki; Araya, Takeshi; Ushioda, Sukekatsu

    1999-12-01

    We have investigated the anisotropic molecular orientation of poly [4, 4'-oxydiphenylene-1, 2, 3, 4-cyclobutanetetracarboximide] (CBDA-ODA) films induced by irradiation with linearly polarized ultraviolet light (LPUVL). The molecular orientation was monitored by measuring the polarized infrared (IR) absorption spectra of a 10-nm-thick film. The anisotropy of the molecular orientation exceeded that of a rubbed film with the same film thickness. From the LPUVL exposure dependence of IR absorption we found that preferential cleavage occurs to the cyclobutane ring in the polyimide backbone structure oriented parallel to the polarization direction of LPUVL. Then the orientation of the cleaved polyimide molecule is randomized. We conclude that the large anisotropy of the LPUVL-exposed film is caused by the anisotropic cleavage of the cyclobutane rings and the orientational randomization of the cleaved polyimide molecules.

  16. Conformational stability and intramolecular hydrogen bonding in 1,2-ethanediol and 1,4-butanediol.

    PubMed

    Das, Prasanta; Das, Puspendu K; Arunan, E

    2015-04-23

    The gas-phase infrared spectra of 1,2-ED and 1,4-BD have been recorded at three different temperatures using a multipass gas cell of 6 m optical path length. DFT calculation has also been carried out using 6-311++G** and aug-cc-pVDZ basis sets to look for the existence of intramolecular hydrogen bonding in them from the red shift and infrared absorption intensity enhancement of the bonded O-H band compared to that of the free O-H band. Equilibrium population analysis with 10 conformers of 1,2-ED and 1,4-BD at experimental temperatures were carried out for the reconstruction of the observed vibrational spectra at that temperature using standard statistical relationships. The most abundant conformer at experimental temperatures was identified. In 1,2-ED a red shift of 45 cm(-1) in the intramolecularly interacting O-H stretching vibrational band position and no significant intensity enhancement compared to that of the free O-H have been observed. On the contrary, in one of the hydrogen-bonded conformers of 1,4-BD, a 124 cm(-1) red shift in the O-H stretching frequency and a 8.5 times intensity enhancement for the "bonded" O-H compared to that of the "free" O-H is seen. On the basis of this comparative study, we have concluded that strong intramolecular hydrogen bonding exists in 1,4-BD. But there appears to be weak intramolecular hydrogen bonding in 1,2-ED at temperatures of 303, 313, and 323 K in the gas phase. We have found that most stable hydrogen-bonded conformers of 1,4-BD are less populated than some of the non-hydrogen-bonded conformers. Even for the 1,4-BD, the relative population of the g'GG'Gt conformer, which has a strong intramolecular hydrogen bond, is less than what is predicted. Perhaps the intramolecular hydrogen bond plays a less significant role in the relative stability of the various conformers than what has been predicted from calculations and prevails in the literature. PMID:25839224

  17. 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.

  18. 40 CFR 721.10077 - 3H-1,2,4-Triazol-3-one, 1,2-dihydro-.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false 3H-1,2,4-Triazol-3-one, 1,2-dihydro-. 721.10077 Section 721.10077 Protection of Environment ENVIRONMENTAL PROTECTION AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.10077...

  19. 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

  20. Evaluation of the oral subchronic toxicity of AHTN (7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphthalene) in the rat.

    PubMed

    Api, Anne Marie; Smith, Robert L; Pipino, Sandra; Marczylo, Timothy; De Matteis, Francesco

    2004-05-01

    7-Acetyl-1,1,3,4,4,6-hexamethyl-1,2,3,4-tetrahydronaphthalene (AHTN) is used as a fragrance material in a wide variety of consumer products. Because of its widespread exposure, a 90-day oral feeding study, with 4-week recovery periods for selected rats, was conducted. AHTN was added to the diet of rats at levels calculated to result in mean daily doses of 1.5, 5, 15 or 50 mg AHTN/kg body weight/day. On completion of the treatment period, 3 males and 3 females from each of the high dose groups and controls were maintained for a treatment free period of 4 weeks. There were no adverse effects revealed upon clinical examination or following extensive histopathological examinations. Histopathological examination of the prostate, seminal vesicles, mammary gland and testes of males and ovaries, mammary gland, uterus and vagina of females, undertaken on all animals in all test groups, revealed no evidence of hormonal effects of AHTN. A statistically significant decrease in body weight gain was observed in both sexes in the high dose group only. Statistically significant effects were observed in hematology and blood chemistry, although these effects were all within the range for historical controls and were not proportional to dose. A green to dark brown coloration in the livers and mesenteric lymph nodes was also seen in high dose animals. At the end of the treatment-free period, the color change was almost completely reversed; one high dose male still had green colored lymph nodes, but the liver appeared normal. A green coloration of the lacrimal glands in females, but not males, was also seen in 8/12, 4/15 and in 1 female given 50, 15 and 5 mg/kg body weight/day, respectively. This green color was still present in 2/3 of the high dose females after the treatment-free period. Microscopic examination of unstained sections of frozen livers under UV illumination did not reveal any fluorescence that might have been consistent with porphyrin accumulation. These findings were

  1. Sr2Cu(PO4)2 and Ba2Cu(PO4)2 as quasi-one-dimensional spin-1/2 Heisenberg antiferromagnet

    NASA Astrophysics Data System (ADS)

    Haque, Md. Mahfoozul; Ahsan, M. A. H.

    2016-03-01

    Using magnetic exchange couplings for antiferromagnets Sr2Cu(PO4)2 and Ba2Cu(PO4)2, estimated independently by Johannes (2006 [1]) and Salunke (2007 [2]), we present model calculations via exact diagonalization for several lattices of 24 and 16 spins by calculating experimentally accessible quantities like spin-spin correlation, the antiferromagnetic order-parameter, entropy-density, specific-heat and z-component of the magnetic susceptibility using up to 15 low-lying eigenstates. From our calculation, the ratio of critical entropy and mean-field critical entropy comes out to be ∼ 0.492(7). The slope of the specific heat curve at low temperatures is found to be 2 / 3. The peak value of z-component of the magnetic susceptibility versus temperature curve turns out to be 1/3 χ ∼ 0.05 . Our results favor the conclusion that these magnetic compounds are indeed quasi-one-dimensional antiferromagnets.

  2. 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

  3. A new synthetic route to substituted tetracenes and pentacenes via stereoselective [4+2] cycloadditions of 1,4-dihydro-1,4-epoxynaphthalene and isobenzofuran.

    PubMed

    Eda, Shohei; Eguchi, Fumiaki; Haneda, Hiroshi; Hamura, Toshiyuki

    2015-04-01

    Stereoselective [4+2] cycloadditions of 1,4-dihydro-1,4-epoxynaphthalene and isobenzofuran were described. Among several possibilities, syn-exo and/or anti-endo isomers were selectively produced depending on the substitution pattern of the reactants. Importantly, the syn-exo isomer underwent acid promoted aromatization, affording the corresponding tetracene. These findings enabled us to prepare a substituted pentacene with electron withdrawing groups. PMID:25735234

  4. 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

  5. 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.

  6. Cd(II) complexes with different nuclearity and dimensionality based on 3-hydrazino-4-amino-1,2,4-triazole

    NASA Astrophysics Data System (ADS)

    Xu, Cai-Xia; Zhang, Jian-Guo; Yin, Xin; Jin, Xin; Li, Tong; Zhang, Tong-Lai; Zhou, Zun-Ning

    2015-03-01

    A series of zero- to two-dimensional Cd(II) coordination compounds have been synthesized by the reaction of Cd(II) salts and 3-hydrazino-4-amino-1,2,4-triazole di-hydrochloride (HATr·2HCl). [CdCl2(HATr)2] (1) and [Cd2Cl4(HATr)2(H2O)2] (2) have discrete mononuclear and binuclear structures, respectively. [Cd(HATr)2(ClO4)2]n (3) presents polymeric 1-D chain and [Cd2(NO3)2Cl2(HATr)2]n (4) shows 2-D frameworks. All Cd(II) ions exhibit distorted octahedral configurations in 1-3, whilst both hexa and heptacoordinated Cd(II) are formed in 4. The HATr ligands adopt chelating coordinated mode in 1, while tri-dentate bridging-chelating mode in 2-4. The chloride ion is a mono-coordinated ligand in 1 and 2, but it bridges two adjacent metal ions in 4. Furthermore, thermal behaviors have been investigated and the results reveal that all complexes have good thermal stability. The impact sensitivity test indicates that complex 3 is sensitive to impact stimuli.

  7. 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].

  8. Kinetics of hydrogen attack of 2 1/4 Cr-1 Mo steel

    SciTech Connect

    Parthasarathy, T.A.

    1983-01-01

    The effect of welding on the kinetics of hydrogen attack of 2 1/4 Cr-1 Mo quenched and tempered steel was studied using a highly sensitive capacitance dilatometer, in the temperature range of 490 C to 590 C and hydrogen pressures of 10 to 23 MPa. The strain rate of the weld metal was an order of magnitude greater than that of the base metal at 500 C and 20.3 MPa of hydrogen, but it was the same as that of the base metal at 570 C. The base metal exhibited an activation energy of 256 +/- 5 KJ/mol and a methane pressure dependence of 1.76 +/- 0.4. The weld metal had an activation energy of 313 +/- 36 KJ/mol and a methane pressure dependence of 6.6 +/- 1.5. The bubbles in the base metal formed preferentially at the grain boundaries, but those in the weld metal showed no such preference. The effects of tempering on the hydrogen attack kinetics was studied by measuring strain rates and carbon activities of 2 1/4 Cr-1 Mo steel samples tempered to different extents. Both carbon activity and the hydrogen attack strain rate decreased monotonically with tempering. Tempering for up to 500 hrs at 700 C does not decrease carbon activity below 0.05 and appreciable strain rates were measured at 550 C and 20.3 MPa. Bubble growth mechanism maps were drawn for both carbon and low alloy steels, and the maps give the predicted mechanisms controlling bubble growth at various temperatures and hydrogen pressures. Commercial 2 1/4 Cr-1 Mo Q and T steel was found to suffer hydrogen attack by grain boundary diffusion up to about 25 MPa hydrogen. The weld metal however was found to suffer hydrogen attack by the growth of bubbles by power-law creep of the matrix.

  9. Crystal structure of 4-[(E)-(4-fluoro­benzyl­idene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione

    PubMed Central

    Manjula, P. S.; Sarojini, B. K.; Narayana, B.; Byrappa, K.; Madan Kumar, S.

    2015-01-01

    The title compound, C10H9FN4S, crystallizes with two mol­ecules (A and B) in the asymmetric unit. The dihedral angle between the planes of the trizole and fluoro­benzene rings is 7.3 (3)° in mol­ecule A and 41.1 (3)° in mol­ecule B. Mol­ecule A features an intra­molecular C—H⋯S hydrogen bond, which closes an S(6) ring. In the crystal, A+B dimers linked by pairs of N—H⋯S hydrogen bonds occur, generating R 2 2(8) loops. Weak π–π stacking contacts [centroid–centroid separation = 3.739 (6) Å] are also observed. PMID:26870523

  10. 10 CFR 960.4-2-1 - Geohydrology.

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... releases to the accessible environment and (2) the requirements specified in 10 CFR 60.113 for radionuclide... characterizing or modeling the geohydrologic system. (d) Disqualifying condition. A site shall be disqualified...

  11. Analysis of the rotational structure in the high-resolution infrared spectra of cis,cis- and trans,trans-1,4-difluorobutadiene-1-d1 and trans,trans-1,4-difluorobutadiene-1,4-d2

    SciTech Connect

    Craig, Norman C.; Chen, Yihui; Lu, Yuhua; Neese, Christopher F.; Nemchick, Deacon J.; Blake, Thomas A.

    2013-06-01

    Samples of cis,cis- and trans,trans-1,4-difluorobutadiene-1- d1 and of trans,trans-1,4-difluorobutadiene-1,4-d2 have been synthesized, and high-resolution (≤0.0018 cm-1) infrared spectra of these substances have been recorded in the gas phase. Analysis of the rotational structure, mostly in C-type bands, has yielded ground state rotational constants. For the two 1-d1 species more than one band has been analyzed. For the 1,4-d2 species only one band was available for analysis. However, good agreement between the experimental centrifugal distortion constants and those predicted with a B3LYP/cc-pVTZ model give strong support to the analysis of the very dense spectrum. The ground state rotational constants are a contribution to finding semiexperimental equilibrium structures of the two nonpolar isomers of 1,4- difluorobutadiene.

  12. Chemical dynamics of the CH(X2Π) + C2H4(X1A1g), CH(X2Π) + C2D4(X1A1g), and CD(X2Π) + C2H4(X1A1g) reactions studied under single collision conditions.

    PubMed

    Zhang, Fangtong; Maksyutenko, Pavlo; Kaiser, Ralf I

    2012-01-14

    The crossed beam reactions of the methylidyne radical with ethylene (CH(X(2)Π) + C(2)H(4)(X(1)A(1g))), methylidyne with D4-ethylene (CH(X(2)Π) + C(2)D(4)(X(1)A(1g))), and D1-methylidyne with ethylene (CD(X(2)Π) + C(2)H(4)(X(1)A(1g))) were conducted at nominal collision energies of 17-18 kJ mol(-1) to untangle the chemical dynamics involved in the formation of distinct C(3)H(4) isomers methylacetylene (CH(3)CCH), allene (H(2)CCCH(2)), and cyclopropene (c-C(3)H(4)) via C(3)H(5) intermediates. By tracing the atomic hydrogen and deuterium loss pathways, our experimental data suggest indirect scattering dynamics and an initial addition of the (D1)-methylidyne radical to the carbon-carbon double bond of the (D4)-ethylene reactant forming a cyclopropyl radical intermediate (c-C(3)H(5)/c-C(3)D(4)H/c-C(3)H(4)D). The latter was found to ring-open to the allyl radical (H(2)CCHCH(2)/D(2)CCHCD(2)/H(2)CCDCH(2)). This intermediate was found to be long lived with life times of at least five times its rotational period and decomposed via atomic hydrogen/deuterium loss from the central carbon atom (C2) to form allene via a rather loose exit transition state in an overall strongly exoergic reaction. Based on the experiments with partially deuterated reactants, no compelling evidence could be provided to support the formation of the cyclopropene and methylacetylene isomers under single collision conditions. Likewise, hydrogen/deuterium shifts in the allyl radical intermediates or an initial insertion of the (D1)-methylidyne radical into the carbon-hydrogen/deuterium bond of the (D4)-ethylene reactant were found to be-if at all-of minor importance. Our experiments propose that in hydrocarbon-rich atmospheres of planets and their moons such as Saturn's satellite Titan, the reaction of methylidyne radicals should lead predominantly to the hitherto elusive allene molecule in these reducing environments. PMID:22108533

  13. 49 CFR 173.124 - Class 4, Divisions 4.1, 4.2 and 4.3-Definitions.

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... exothermic decomposition even without participation of oxygen (air). A material is excluded from this... fire through friction, such as matches; (ii) Show a burning rate faster than 2.2 mm (0.087 inches) per... substance with oxygen (in air) generates heat. If the rate of heat production exceeds the rate of heat...

  14. 49 CFR 173.124 - Class 4, Divisions 4.1, 4.2 and 4.3-Definitions.

    Code of Federal Regulations, 2014 CFR

    2014-10-01

    ... Federal Register citations affecting § 173.124, see the List of CFR Sections Affected, which appears in... exothermic decomposition even without participation of oxygen (air). A material is excluded from this... fire through friction, such as matches; (ii) Show a burning rate faster than 2.2 mm (0.087 inches)...

  15. 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.

  16. 4-(2,4,6-Trimethyl-benz-yl)-1,3-thia-zol-2-amine.

    PubMed

    Maharramov, Abel M; Khalilov, Ali N; Gurbanov, Atash V; Allahverdiyev, Mirze A; Ng, Seik Weng

    2011-01-01

    The methyl-ene C atom in the title compound, C(13)H(16)N(2)S, is connected to a five-membered thia-zole ring and a mesityl substituent. The rings are aligned at 75.4 (1)°. The amino substitutent inter-acts with the ring N atom of an adjacent mol-ecule by an inter-molecular N-H⋯N hydrogen bond, generating a helical chain running along the b axis. PMID:21522463

  17. 10 CFR 960.4-2-1 - Geohydrology.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... releases to the accessible environment and (2) the requirements specified in 10 CFR 60.113 for radionuclide... least one of the following pre-waste-emplacement conditions exists: (i) A host rock and immediately... hydraulic gradient in the host rock and in the immediately surrounding geohydrologic units. (iii) A...

  18. 10 CFR 960.4-2-8-1 - Natural resources.

    Code of Federal Regulations, 2010 CFR

    2010-01-01

    ... human consumption without treatment, present at or near the site will not be likely to give rise to... resource. (2) Ground water with 10,000 parts per million or more of total dissolved solids along any path.... (5) Potential for foreseeable human activities—such as ground-water withdrawal, extensive...

  19. 10 CFR 960.4-2-1 - Geohydrology.

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... releases to the accessible environment and (2) the requirements specified in 10 CFR 60.113 for radionuclide... surrounding geohydrologic units with low hydraulic conductivities. (ii) A downward or predominantly horizontal...) High effective porosity together with low hydraulic conductivity in rock units along paths of...

  20. Double SMCHD1 variants in FSHD2: the synergistic effect of two SMCHD1 variants on D4Z4 hypomethylation and disease penetrance in FSHD2.

    PubMed

    van den Boogaard, Marlinde L; Lemmers, Richard J F L; Camaño, Pilar; van der Vliet, Patrick J; Voermans, Nicol; van Engelen, Baziel G M; Lopez de Munain, Adolfo; Tapscott, Stephen J; van der Stoep, Nienke; Tawil, Rabi; van der Maarel, Silvère M

    2016-01-01

    Facioscapulohumeral muscular dystrophy (FSHD) predominantly affects the muscles in the face, trunk and upper extremities and is marked by large clinical variability in disease onset and progression. FSHD is associated with partial chromatin relaxation of the D4Z4 repeat array on chromosome 4 and the somatic expression of the D4Z4 encoded DUX4 gene. The most common form, FSHD1, is caused by a contraction of the D4Z4 repeat array on chromosome 4 to a size of 1-10 units. FSHD2, the less common form of FSHD, is most often caused by heterozygous variants in the chromatin modifier SMCHD1, which is involved in the maintenance of D4Z4 methylation. We identified three families in which the proband carries two potentially damaging SMCHD1 variants. We investigated whether these variants were located in cis or in trans and determined their functional consequences by detailed clinical information and D4Z4 methylation studies. In the first family, both variants in trans were shown to act synergistically on D4Z4 hypomethylation and disease penetrance, in the second family both SMCHD1 function-affecting variants were located in cis while in the third family one of the two variants did not affect function. This study demonstrates that having two SMCHD1 missense variants that affect function is compatible with life in males and females, which is remarkable considering its role in X inactivation in mice. The study also highlights the variability in SMCHD1 variants underlying FSHD2 and the predictive value of D4Z4 methylation analysis in determining the functional consequences of SMCHD1 variants of unknown significance. PMID:25782668

  1. Diaqua­bis­{3-[4-(1H-imidazol-1-yl)phenyl]-5-(pyridin-2-yl-κN)-1H-1,2,4-triazol-1-ido-κN 1}zinc

    PubMed Central

    Wang, You-Song; Qiu, Guang-Mei; Wang, Cui-Juan

    2012-01-01

    The centrosymmetric mol­ecule of the title compound, [Zn(C16H11N6)2(H2O)2], contains one Zn2+ ion located on a center of symmetry, two 3-[4-(1H-imidazol-1-yl)phen­yl]-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-ide (Ippyt) ligands and two coordinating water mol­ecules. The ZnII ion is six-coordinated in a distorted octa­hedral coordination geometry by four N atoms from two Ippyt ligands and by two O atoms from two water mol­ecules. Adjacent units are inter­connected though O—H⋯N hydrogen bonds, forming a three-dimensional network. PMID:22969477

  2. 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.

  3. Biodegradation of chlorobenzene, 1,2-dichlorobenzene, and 1,4-dichlorobenzene in the vadose zone.

    PubMed

    Kurt, Zohre; Spain, Jim C

    2013-07-01

    Much of the microbial activity in nature takes place at interfaces, which are often associated with redox discontinuities. One example is the oxic/anoxic interface where polluted groundwater interacts with the overlying vadose zone. We tested whether microbes in the vadose zone can use synthetic chemicals as electron donors and thus protect the overlying air and buildings from groundwater pollutants. Samples from the vadose zone of a site contaminated with chlorobenzene (CB), 1,2-dichlorobenzene (12DCB), and 1,4-dichlorobenzene (14DCB) were packed in a multiport column to simulate the interface of the vadose zone with an underlying groundwater plume. A mixture of CB, 12DCB, and 14DCB in anoxic water was pumped continuously through the bottom of column to an outlet below the first sampling port to create an oxic/anoxic interface and a capillary fringe. Removal to below the detection limits by rapid biodegradation with rates of 21 ± 1 mg of CB • m(-2) • d(-1), 3.7 ± 0.5 mg of 12DCB • m(-2) • d(-1), and 7.4 ± 0.7 mg of 1.4 DCB • m(-2) • d(-1) indicated that natural attenuation in the capillary fringe can prevent the migration of CB, 12DCB, and 14DCB vapors. Enumeration of bacteria capable of degrading chlorobenzenes suggested that most of the biodegradation takes place within the first 10 cm above the saturated zone. Biodegradation also increased the upward flux of contaminants and thus enhanced their elimination from the underlying water. The results revealed a substantial biodegradation capacity for chlorinated aromatic compounds at the oxic/anoxic interface and illustrate the role of microbes in creating steep redox gradients. PMID:23473240

  4. The Raman spectra of some molecular complexes of 1-azabicyclo[2.2.2]octane and 1,4-diazabicyclo[2.2.2]octane

    NASA Astrophysics Data System (ADS)

    Santos, P. S.; Mello, M. T. S.

    1988-08-01

    The Raman spectra of the molecular complexes of 1-azabicyclo[2.2.2]octane with iodine, bromine, sulfur dioxide, carbon tetrabromide and of 1,4-diazabicyclo[2.2.2]octane with iodine, bromine, sulfur dioxide, carbon tetrabromide, iodoform and phenol have been obtained. The analysis of the spectra indicates that most of the amine vibrational modes undergo shifts upon complexation, whereas for the acceptor molecules such shifts are significant only for the stronger ones. The spectra also show an increase in the number of bands reflecting a lower symmetry in the complexes as compared with the free amines. The most outstanding features in the Raman spectra of this series of molecular complexes is the dramatic intensification of the bands assigned to modes involving mainly NC 3 deformation and CC stretching, both of totally symmetric species. A similar behavior was also noticed in the Raman spectra of hexamethylenetetramine molecular complexes, and in the SER spectra of this series of amines. From the present results it is suggested that the observed enhancements are due to the charge transfer interaction of the amines with systems of large polarizability.

  5. (Z)-2,3-Di-chloro-1,4-bis-(4-chloro-phen-yl)but-2-ene-1,4-dione.

    PubMed

    Tittal, Ram K; Kumar, Satish; Ram, R N

    2014-08-01

    The title compound, C16H8Cl4O2, crystallizes with two independent mol-ecules in the asymmetric unit. Both mol-ecules have a Z conformation around the central double bond and they show significantly different C-C-C-O torsion angles between the aromatic ring and the carbonyl group [30.1 (7) and 3.9 (7)° in one molecule and 23.5 (7) and 9.3 (8)° in the other]. The crystal packing shows short halogen Cl⋯O [3.003 (5) and 3.246 (4) Å] and Cl⋯Cl [3.452 (2) Å] contacts and aromatic C-H⋯Cl and C-H⋯O inter-actions link the molecules, resulting in chains propogating along [100]. The crystal structure also features π-π stacking inter-actions between aromatic units of the two independent mol-ecules, with a centroid-centroid distance of 3.9264 (6) Å. PMID:25249911

  6. 40 CFR 721.10202 - Benzoic acid, 4-chloro-2- [(substituted)azo]-, strontium salt (1:1) (generic).

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ... 40 Protection of Environment 32 2012-07-01 2012-07-01 false Benzoic acid, 4-chloro-2- -, strontium... New Uses for Specific Chemical Substances § 721.10202 Benzoic acid, 4-chloro-2- -, strontium salt (1:1... identified generically as benzoic acid, 4-chloro-2- -, strontium salt (1:1) (PMN P-08-701) is subject...

  7. 40 CFR 721.10202 - Benzoic acid, 4-chloro-2- [(substituted)azo]-, strontium salt (1:1) (generic).

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Benzoic acid, 4-chloro-2- -, strontium... New Uses for Specific Chemical Substances § 721.10202 Benzoic acid, 4-chloro-2- -, strontium salt (1:1... identified generically as benzoic acid, 4-chloro-2- -, strontium salt (1:1) (PMN P-08-701) is subject...

  8. 40 CFR 721.10202 - Benzoic acid, 4-chloro-2- [(substituted)azo]-, strontium salt (1:1) (generic).

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Benzoic acid, 4-chloro-2- -, strontium... New Uses for Specific Chemical Substances § 721.10202 Benzoic acid, 4-chloro-2- -, strontium salt (1:1... identified generically as benzoic acid, 4-chloro-2- -, strontium salt (1:1) (PMN P-08-701) is subject...

  9. 40 CFR 721.10202 - Benzoic acid, 4-chloro-2- [(substituted)azo]-, strontium salt (1:1) (generic).

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 40 Protection of Environment 31 2011-07-01 2011-07-01 false Benzoic acid, 4-chloro-2- -, strontium... New Uses for Specific Chemical Substances § 721.10202 Benzoic acid, 4-chloro-2- -, strontium salt (1:1... identified generically as benzoic acid, 4-chloro-2- -, strontium salt (1:1) (PMN P-08-701) is subject...

  10. 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

  11. Synthesis of 1,2-dihydro-2-oxo-4-quinolinyl phosphates from 2-acyl-benzoic acids

    PubMed Central

    He, Xinhua; Aglio, Tharcilla; Deschamps, Jeffrey R.; Rai, Rachita; Xue, Fengtian

    2015-01-01

    We report a facile synthesis of 1,2-dihydro-2-oxo-4-quinolinyl phosphates (1a-l) starting from 2-acyl-benzoic acids (2a-l) in the presence of phosphoryl azides via a one-pot cascade reaction involving a Curtius rearrangement, an intramolecular nucleophilic addition of the enol carbon to the isocyanate intermediate, and an addition-elimination of the enol oxygen to the phosphoryl azide. During the reaction three new bonds are formed under mild conditions to yield 1,2-dihydro-2-oxo-4-quinolinyl phosphates in modest yields. PMID:25937677

  12. A survey of the lone pair effect on the ring geometry of 1,2,4-triazoles and analogous 1,2,3-triazoles and imidazoles. The structures of 1-methyl-5-amino-3-methylthio-1,2,4-triazole, 1-phenyl-5-amino-3-methylthio-1,2,4-triazole and 1-(4-methylbenzyl)-3-amino-5-methylthio-1,2,4-triazole

    NASA Astrophysics Data System (ADS)

    Kálmán, A.; Argay, Gy.

    1983-11-01

    The structures of the title compounds have been established by X-ray crystallography from diffractometer data. Crystals of the first ( I), C 4H 8N 4S, are monoclinic, space group P2 1/ c, with a = 8.166(2), b = 10.481(1), c = 8.585(1) Å, β = 109.33(2)°, Z = 4, D c = 1.381 g cm -3. Crystals of the second ( II), C 9H 10N 4S, are monoclinic, space group P2 1/ c, with a = 11.850(4), b = 7.898(1), c = 23.981 (6) Å, β = 117.23(2)°, Z = 8, D c = 1.373 g cm -3. Crystals of the third ( III), C 11H 14N 4S 1 are also monoclinic, space group P2 1/ c with a = 12.829(3), b = 8.348(1), c = 11.088(4) Å, β = 94.40(4)°, Z = 4, Dc = 1.314 g cm -3. The structures, determined by direct methods ( I, III) and Patterson synthesis ( II) were refined to R = 0.039 for 1070 reflections of I, R = 0.040 for 2792 reflections of II and R = 0.041 for 1900 reflections of III. The characteristic features of the planar five-membered rings are studied in comparison with the analogous 1,2,3-triazoles and imidazoles. It is shown that these planar rings exhibit only two patterns of the endocyclic bond angles induced dominantly by the number and relative position of the N-lone pairs. A similar effect of the double bonds (attached to C atoms) is also discussed.

  13. 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

  14. Methyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate

    PubMed Central

    Zama, Sana; Bouraiou, Abdelmalek; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali

    2013-01-01

    In the crystal of the title compound, C7H9N3O4, mol­ecules are linked by weak C—H⋯O hydrogen bonds into chains along the a-axis direction. The dihedral angle between the ring and the nitro group is 3.03 (6), while that between the ring and the acetate group is 85.01 (3)°. PMID:23795026

  15. (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.

  16. 2-Amino-4,6-dimethyl-pyrimidine-anthranilic acid (1/1).

    PubMed

    Ebenezer, Samuel; Muthiah, Packianathan Thomas

    2010-01-01

    In the title 1:1 adduct, C(6)H(9)N(3)·C(7)H(7)NO(2), the crystal structure is stabilized by hydrogen bonds involving two different R(2) (2)(8) motifs. One of them is formed by the inter-action of 2-amino-4,6-dimethyl-pyrimidine (AMPY) with the carboxyl group of anthranilic acid (AA) through N-H⋯O and O-H⋯N hydrogen bonds, whereas the other is formed through the inter-action of two centrosymmetrically related pyrimidines involving N-H⋯N hydrogen bonds. These two combined motifs form a heterotetra-mer. The heterotetra-mer sheets are stacked into three-dimensional network. PMID:21580290

  17. 2-Amino-4,6-dimethyl­pyrimidine–anthranilic acid (1/1)

    PubMed Central

    Ebenezer, Samuel; Muthiah, Packianathan Thomas

    2010-01-01

    In the title 1:1 adduct, C6H9N3·C7H7NO2, the crystal structure is stabilized by hydrogen bonds involving two different R 2 2(8) motifs. One of them is formed by the inter­action of 2-amino-4,6-dimethyl­pyrimidine (AMPY) with the carboxyl group of anthranilic acid (AA) through N—H⋯O and O—H⋯N hydrogen bonds, whereas the other is formed through the inter­action of two centrosymmetrically related pyrimidines involving N—H⋯N hydrogen bonds. These two combined motifs form a heterotetra­mer. The heterotetra­mer sheets are stacked into three-dimensional network. PMID:21580290

  18. Diaqua­bis­{5-(pyridin-2-yl-κN)-3-[4-(pyri­din-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-κN 1}zinc

    PubMed Central

    Li, Bin

    2013-01-01

    The asymmetric unit of the title compound, [Zn(C18H12N5)2(H2O)2], consists a ZnII ion, located on an inversion center, a deprotonated 5-pyridin-2-yl-3-[4-(pyridin-4-yl)phen­yl]-1H-1,2,4-triazol-1-ido ligand and a water mol­ecule. The whole mol­ecule is generated by inversion symmetry. The ZnII ion has a distorted octa­hedral coordination geometry, defined by four N atoms from the two deprotonated organic ligands and two water O atoms. In the crystal, O—H⋯N hydrogen bonds link the mol­ecules, forming a three-dimensional network. PMID:23634008

  19. 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.

  20. 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.

  1. Crystal structure of 2-ethyl-4-methyl-1-(2-oxido-3,4-dioxo-cyclo-but-1-en-1-yl)-1H-imidazol-3-ium.

    PubMed

    Korkmaz, Ufuk; Bulut, Iclal; Bulut, Ahmet

    2016-07-01

    In the title inner salt molecule, C10H10N2O3, the four-membered cyclobutene ring is twisted by 7.1 (2)° with respect to the five-membered imidazole ring. The crystal packing exhibits an R 2 (2)(9) hydrogen-bonding ring motif through N-H⋯O and C-H⋯O inter-actions. The potential non-linear optical properties were studied by a computational ab initio calculations performed at the DFT/B3LYP/6-31++G(d,p) level of theory. PMID:27555949

  2. 2,4-Diaminopyrimidines as dual ligands at the histamine H1 and H4 receptor-H1/H4-receptor selectivity.

    PubMed

    Hammer, Sebastian G; Gobleder, Susanne; Naporra, Franziska; Wittmann, Hans-Joachim; Elz, Sigurd; Heinrich, Markus R; Strasser, Andrea

    2016-01-15

    Distinct diaminopyrimidines, for example, 4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[h]quinazolin-2-amine are histamine H4 receptor (H4R) antagonists and show high affinity to the H4R, but only a moderate affinity to the histamine H1 receptor (H1R). Within previous studies it was shown that an aromatic side chain with a distinct distance to the basic amine and aromatic core is necessary for affinity to the human H1R (hH1R). Thus, a rigid aminopyrimidine with a tricyclic core was used as a lead structure. There, (1) the flexible aromatic side chain was introduced, (2) the substitution pattern of the pyrimidine core was exchanged and (3) rigidity was decreased by opening the tricyclic core. Within the present study, two compounds with similar affinity in the one digit μM range to the human H1R and H4R were identified. While the affinity at the hH1R increased about 4- to 8-fold compared to the parent diaminopyrimidine, the affinity to the hH4R decreased about 5- to 8-fold. In addition to the parent diaminopyrimidine, two selected compounds were docked into the H1R and H4R and molecular dynamic studies were performed to predict the binding mode and explain the experimental results on a molecular level. The two new compounds may be good lead structures for the development of dual H1/H4 receptor ligands with affinities in the same range. PMID:26718844

  3. Inhibition of human pyridoxal kinase by 2-acetyl-4-((1R,2S,3R)-1,2,3,4-tetrahydroxybutyl)imidazole (THI).

    PubMed

    Elsinghorst, Paul W; di Salvo, Martino L; Parroni, Alessia; Contestabile, Roberto

    2015-04-01

    2-Acetyl-4-((1R,2S,3R)-1,2,3,4-tetrahydroxybutyl)imidazole (THI) is observed as a minor contaminant in caramel food colourings (E 150c). Feeding experiments with rodents have revealed a significant lymphopenic effect that has been linked to the presence of THI in these food colourings. Pyridoxal kinase inhibition by THI has been suggested, but not demonstrated, as a mode of action as it leads to lowered levels of pyridoxal-5'-phosphate, which are known to cause lymphopenia. Recently, THI was also shown to inhibit sphingosine-1-phosphate lyase causing comparable immunosuppressive effects and derivatives of THI are being developed for the treatment of rheumatoid arthritis in humans. Interestingly, sphingosine-1-phosphate lyase activity depends on pyridoxal-5'-phosphate, which in turn is provided by pyridoxal kinase. This report shows that THI does inhibit pyridoxal kinase with competitive and mixed-type non-competitive behaviour towards its two substrates, pyridoxal and ATP, respectively. The corresponding inhibition constants are in the low millimolar range. PMID:24899377

  4. 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.

  5. Final Project Report Project 10749-4.2.2.1 2007-2009

    SciTech Connect

    Zacher, Alan H.; Holladay, Johnathan E.; Frye, J. G.; Brown, Heather M.; Santosa, Daniel M.; Oberg, Aaron A.

    2009-05-11

    This is the final report for the DOE Project 10749-4.2.2.1 for the FY2007 - FY2009 period. This report is non-proprietary, and will be submitted to DOE as a final project report. The report covers activities under the DOE Project inside CRADA 269 (Project 53231) as well as project activites outside of that CRADA (Project 56662). This is the final report that is summarized from the non-proprietary quarterlies submitted to DOE over the past 2.5 years, which in turn are summaries from the proprietary technical reporting to UOP.

  6. The 1-((diorganooxyphosphonyl)-methyl)-2,4- and -2,6-diamido benzenes

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, John A. (Inventor); Kourtides, Demetrius A. (Inventor)

    1989-01-01

    1-((Diorgano oxyphosphonyl) methyl)-2,4- and -2,6-dinitro and diamino benzenes are prepared by nitrating an (organophosphonyl) methyl benzene to produce the dinitro compounds which are then reduced to the diamino compounds. The organo grounds (alkyl, haloalkyl, aryl) on the phosphorus may be removed to give the free acids (HO)2P(double bond O)single bond. The diamino compounds may be polymerized with dianhydrides or diacyl halides to produce fire and flame resistant polymers which are useful in the manufacture of aircraft structures.

  7. Some 1-(diorganooxyphosphonyl)methyl-2,4- and -2,6-dinitro-benzenes

    NASA Technical Reports Server (NTRS)

    Mikroyannidis, John A. (Inventor); Kourtides, Demetrius A. (Inventor)

    1989-01-01

    1-(Diorgano oxyphosphonyl) methyl) 2,4- and 2,6-dinitro- and diamino benzenes are prepared by nitrating an (organophosphonyl)methly benzene to produce the dinitro compounds which are then reduced to the diamino compounds. The organo group (alkyl, haloalkyl, aryl) on the phosphorus may be removed to give the free acids, (HO)2P(double bond O) single bond. The diamino compounds may be polymerized with dianhydrides or diacyl halides to produce fire and flame resistant polymers which are useful in the manufacture of aircraft structures.

  8. Quantifying Libya-4 Surface Reflectance Heterogeneity With WorldView-1, 2 and EO-1 Hyperion

    NASA Technical Reports Server (NTRS)

    Neigh, Christopher S. R.; McCorkel, Joel; Middleton, Elizabeth M.

    2015-01-01

    The land surface imaging (LSI) virtual constellation approach promotes the concept of increasing Earth observations from multiple but disparate satellites. We evaluated this through spectral and spatial domains, by comparing surface reflectance from 30-m Hyperion and 2-m resolution WorldView-2 (WV-2) data in the Libya-4 pseudoinvariant calibration site. We convolved and resampled Hyperion to WV-2 bands using both cubic convolution and nearest neighbor (NN) interpolation. Additionally, WV-2 and WV-1 same-date imagery were processed as a cross-track stereo pair to generate a digital terrain model to evaluate the effects from large (>70 m) linear dunes. Agreement was moderate to low on dune peaks between WV-2 and Hyperion (R2 <; 0.4) but higher in areas of lower elevation and slope (R2 > 0.6). Our results provide a satellite sensor intercomparison protocol for an LSI virtual constellation at high spatial resolution, which should start with geolocation of pixels, followed by NN interpolation to avoid tall dunes that enhance surface reflectance differences across this internationally utilized site.

  9. 29 CFR 4.152 - Employees subject to prevailing compensation provisions of sections 2(a)(1) and (2) and 4(c).

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... 29 Labor 1 2011-07-01 2011-07-01 false Employees subject to prevailing compensation provisions of sections 2(a)(1) and (2) and 4(c). 4.152 Section 4.152 Labor Office of the Secretary of Labor LABOR... Covered by the Act § 4.152 Employees subject to prevailing compensation provisions of sections 2(a)(1)...

  10. Tctex1d2 Is a Negative Regulator of GLUT4 Translocation and Glucose Uptake.

    PubMed

    Shimoda, Yoko; Okada, Shuichi; Yamada, Eijiro; Pessin, Jeffrey E; Yamada, Masanobu

    2015-10-01

    Tctex1d2 (Tctex1 domain containing 2) is an open reading frame that encodes for a functionally unknown protein that contains a Tctex1 domain found in dynein light chain family members. Examination of gene expression during adipogenesis demonstrated a marked increase in Tctex1d2 protein expression that was essentially undetectable in preadipocytes and markedly induced during 3T3-L1 adipocyte differentiation. Tctex1d2 overexpression significantly inhibited insulin-stimulated glucose transporter 4 (GLUT4) translocation and 2-deoxyglucose uptake. In contrast, Tctex1d2 knockdown significantly increased insulin-stimulated GLUT4 translocation and 2-deoxyglucose uptake. However, acute insulin stimulation (up to 30 min) in 3T3-L1 adipocytes with overexpression or knockdown of Tctex1d2 had no effect on Akt phosphorylation, a critical signal transduction target required for GLUT4 translocation. Although overexpression of Tctex1d2 had no significant effect on GLUT4 internalization, Tctex1d2 was found to associate with syntaxin 4 in an insulin-dependent manner and inhibit Doc2b binding to syntaxin 4. In addition, glucose-dependent insulinotropic polypeptide rescued the Tctex1d2 inhibition of insulin-stimulated GLUT4 translocation by suppressing the Tctex1d2-syntaxin 4 interaction and increasing Doc2b-Synatxin4 interactions. Taking these results together, we hypothesized that Tctex1d2 is a novel syntaxin 4 binding protein that functions as a negative regulator of GLUT4 plasma membrane translocation through inhibition of the Doc2b-syntaxin 4 interaction. PMID:26200093

  11. Infection with human retroviruses other than HIV-1: HIV-2, HTLV-1, HTLV-2, HTLV-3 and HTLV-4.

    PubMed

    Nicolás, David; Ambrosioni, Juan; Paredes, Roger; Marcos, M Ángeles; Manzardo, Christian; Moreno, Asunción; Miró, José M

    2015-08-01

    HIV-1 is the most prevalent retrovirus, with over 30 million people infected worldwide. Nevertheless, infection caused by other human retroviruses like HIV-2, HTLV-1, HTLV-2, HTLV-3 and HTLV-4 is gaining importance. Initially confined to specific geographical areas, HIV-2, HTLV-1 and HTLV-2 are becoming a major concern in non-endemic countries due to international migration flows. Clinical manifestations of retroviruses range from asymptomatic carriers to life-threatening conditions, such as AIDS in HIV-2 infection or adult T-cell lymphoma/leukemia or tropical spastic paraparesis in HTLV-1 infection. HIV-2 is naturally resistant to some antiretrovirals frequently used to treat HIV-1 infection, but it does have effective antiretroviral therapy options. Unfortunately, HTLV still has limited therapeutic options. In this article, we will review the epidemiological, clinical, diagnostic, pathogenic and therapeutic aspects of infections caused by these human retroviruses. PMID:26112187

  12. Synthesis, Preferentially Hypoxic Apoptosis and Anti-Angiogenic Activity of 3-Amino-1,2,4-Benzotriazine-1,4-Dioxide Bearing Alkyl Linkers with a 3-Amino-1,2,4-Benzotriazine-1-Oxide Moiety

    PubMed Central

    Lee, Chun-I; Huang, Chien-Ming; Huang, Wen-Hsin; Lee, An-Rong

    2014-01-01

    3-(Aminoalkylamino)-1,2,4-benzotriazine-1,4-dioxide-extended derivatives were synthesized by the structural modification of 3-amino-1,2,4-benzotriazine-1,4-dioxide (tirapazamine, TPZ) that incorporated homologue-alkyl linkers, without or with an extended 3-amino-1,2,4-benzotriazine-1-oxide moiety at the 3-position of the TPZ. According to sequential evaluation of preferentially normoxic and hypoxic cytotoxicities against MCF-7, NCI-H460 and HCT-116, most of the synthesized compounds exhibited hypoxic cytotoxicity greater than or comparable to that of TPZ. Among them, compounds 9a and 9b more powerfully inhibited the proliferation of MCF-7, NCI-H460 and HCT-116 in hypoxia than did TPZ. The representative of 3-(aminoalkylamino)-1,2,4-benzotriazine-1,4-dioxide-extended derivatives, 9a exhibited greater hypoxic cytotoxicity than TPZ, mediated by cell cycle arrest. The induction of DNA damage, the activation of caspase 3/7 and cleaved poly(ADP-ribose) polymerase-related apoptosis, which were detected in HCT-116 cells in both normoxia and hypoxia. In vitro anti-angiogenic assay of co-cultured HUVECs and fibroblasts that were exposed to the selected 7b, 8g, 9a and 9b exhibited 80-90% inhibition of tube formation at 20 μM, whereas TPZ exhibited approximately 50% inhibition of tube formation at 20 μM. At 2 μM, 9a and 9b significantly reduced the areas, lengths, paths and joints of tube formation by 70-80% and 45-50%, respectively. These results reveal that most of synthesized TPZ derivatives in this study exhibited more potent anti-angiogenesis than TPZ.

  13. Phosphorylation by Casein Kinase 2 Facilitates Psh1 Protein-assisted Degradation of Cse4 Protein*

    PubMed Central

    Hewawasam, Geetha S.; Mattingly, Mark; Venkatesh, Swaminathan; Zhang, Ying; Florens, Laurence; Workman, Jerry L.; Gerton, Jennifer L.

    2014-01-01

    Cse4 is the centromeric histone H3 variant in budding yeast. Psh1 is an E3 ubiquitin ligase that controls Cse4 levels through proteolysis. Here we report that Psh1 is phosphorylated by the Cka2 subunit of casein kinase 2 (CK2) to promote its E3 activity for Cse4. Deletion of CKA2 significantly stabilized Cse4. Consistent with phosphorylation promoting the activity of Psh1, Cse4 was stabilized in a Psh1 phosphodepleted mutant strain in which the major phosphorylation sites were changed to alanines. Phosphorylation of Psh1 did not control Psh1-Cse4 or Psh1-Ubc3(E2) interactions. Although Cse4 was highly stabilized in a cka2Δ strain, mislocalization of Cse4 was mild, suggesting that Cse4 misincorporation was prevented by the intact Psh1-Cse4 association. Supporting this idea, Psh1 was also stabilized in a cka2Δ strain. Collectively our data suggest that phosphorylation is crucial in Psh1-assisted control of Cse4 levels and that the Psh1-Cse4 association itself functions to prevent Cse4 misincorporation. PMID:25183013

  14. 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

  15. ERIC/CRESS News Letter, Volume 4, Nos. 1, 2, 3, & 4, 1969.

    ERIC Educational Resources Information Center

    ERIC Clearinghouse on Rural Education and Small Schools, Las Cruces, NM.

    Included in this publication are the 4 issues of the ERIC/CRESS (Educational Research Information Center/Clearinghouse on Rural Education and Small Schools) newsletter published during 1969. Articles in issue Number 1 include: "Office of Education Summer Training Institutes"; "Migrant Education Conference"; "The Principalship-Fellowship…

  16. 2-(2,4-Dioxy-1,2,3,4-Tetrahydropyrimidin-1-yl)-N-(4-Phenoxyphenyl)-Acetamides as a Novel Class of Cytomegalovirus Replication Inhibitors

    PubMed Central

    Babkov, D. A.; Paramonova, M. P.; Ozerov, A. A.; Khandazhinskaya, A. L.; Snoeck, R.; Andrei, G.; Novikov, M. S.

    2015-01-01

    A series of novel uracil derivatives, bearing N-(4-phenoxyphenyl)acetamide moiety at N3 of a pyrimidine ring, has been synthesized. Their antiviral activity has been evaluated. It has been found that the novel compounds possess high inhibitory activity against replication of human cytomegalovirus (AD-169 and Davis strains) in HEL cell cultures. In addition, some of the derivatives proved to be inhibitory against varicella zoster virus. PMID:26798502

  17. 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

  18. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 32 2013-07-01 2013-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  19. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 32 2012-07-01 2012-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  20. 40 CFR 721.5260 - 1,3,6-Naphthalenetrisulfonic acid, 7-[[2-[(aminocarbonyl)amino]- 4-[[4-[[2-[2-(ethenylsulfonyl...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...,3,6-Naphthalenetrisulfonic acid, 7- - 4- ethyl]amino]- 6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]azo... substance identified as 1,3,6-Naphthalenetrisulfonic acid, 7- -4- ethyl]amino]-6-fluoro-1,3,5-triazin-2-yl... 40 Protection of Environment 31 2014-07-01 2014-07-01 false 1,3,6-Naphthalenetrisulfonic acid,...

  1. Mn1.4Co1.4Cu0.2O4 spinel protective coating on ferritic stainless steels for solid oxide fuel cell interconnect applications

    NASA Astrophysics Data System (ADS)

    Chen, Guoyi; Xin, Xianshuang; Luo, Ting; Liu, Leimin; Zhou, Yuchun; Yuan, Chun; Lin, Chucheng; Zhan, Zhongliang; Wang, Shaorong

    2015-03-01

    In an attempt to reduce the oxidation and Cr evaporation rates of solid oxide fuel cells (SOFCs), Mn1.4Co1.4Cu0.2O4 spinel coating is developed on the Crofer22 APU ferritic stainless steel substrate by a powder reduction technique. Doping of Cu into Mn-Co spinels improves electrical conductivity as well as thermal expansion match with the Crofer22 APU interconnect. Good adhesion between the coating and the alloy substrate is achieved by the reactive sintering process using the reduced powders. Long-term isothermal oxidation experiment and area specific resistance (ASR) measurement are investigated. The ASR is less than 4 mΩ cm2 even though the coated alloy undergoes oxidation at 800 °C for 530 h and four thermal cycles from 800 °C to room temperature. The Mn1.4Co1.4Cu0.2O4 spinel coatings demonstrate excellent anti-oxidation performance and long-term stability. It exhibits a promising prospect for the practical application of SOFC alloy interconnect.

  2. Copper(II) complexes with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid: Syntheses, crystal structures and antifungal activities

    SciTech Connect

    Xiong, Pingping; Li, Jie; Bu, Huaiyu; Wei, Qing; Zhang, Ruolin; Chen, Sanping

    2014-07-01

    Reaction of Cu(II) with an asymmetric semi-rigid organic ligand 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid (HL), yielded five compounds, [Cu{sub 0.5}L]{sub n} (1), [Cu(HL){sub 2}Cl{sub 2}]{sub n} (2), [Cu(HL){sub 2}Cl{sub 2}(H{sub 2}O)] (3), [Cu(L){sub 2}(H{sub 2}O)]{sub n} (4) and [Cu(L)(phen)(HCO{sub 2})]{sub n} (5), which have been fully characterized by infrared spectroscopy, elemental analysis, and single-crystal X-ray diffraction. As for compounds 1, 2 and 5, Cu(II) is bridged through HL, Cl{sup -}, and formic acid, respectively, featuring 1D chain-structure. In compound 3, Cu(II) with hexahedral coordination sphere is assembled through hydrogen-bonding into 3D supramolecular framework. In compound 4, 1D chain units –Cu–O–Cu–O– are ligand-bridged into a 3D network. All compounds were tested on fungi (Fusarium graminearum, Altemaria solani, Macrophoma kawatsukai, Alternaria alternata and Colletotrichum gloeosporioides). Compound 1 exhibits a better antifungal effect compared to other compounds. An effect of structure on the antifungal activity has also been correlated. - Graphical abstract: Copper(II) compounds with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid, were prepared, structurally characterized and investigated for antifungal activity. - Highlights: • The title compounds formed by thermodynamics and thermokinetics. • The five compounds show higher inhibition percentage than reactants. • The structure effect on the antifungal activity.

  3. Entry of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine into the rat brain

    SciTech Connect

    Riachi, N.J.; LaManna, J.C.; Harik, S.I.

    1989-06-01

    We studied blood-to-brain entry of 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), 1-methyl-4-phenylpyridinium (MPP+) and butanol in anesthetized rats using the indicator-fractionation method with right atrial bolus injection. Minimal amounts of MPP+, which has low octanol/water partition coefficient, crossed the blood-brain barrier. MPTP and butanol, both of which have high octanol/water partition coefficients, were almost completely extracted by all regions of the brain on the first pass. The main difference between the MPTP and butanol tracers is that butanol rapidly left the brain with an exponential rate constant of 1.24 min-1, whereas MPTP was avidly retained by the brain with a washout rate constant of 0.10 min-1 (mean values for the four brain regions that we studied). Early retention of MPTP by the brain was not due to its rapid metabolism by monoamine oxidase because pargyline pretreatment did not affect this rate constant. However, 30 min after (/sup 3/H)MPTP injection, brain retention of the 3H tracer was reduced significantly by pargyline treatment, and the ratio of brain MPTP/MPP+ was increased markedly.

  4. The genes encoding for D4Z4 binding proteins HMGB2, YY1, NCL, and MYOD1 are excluded as candidate genes for FSHD1B.

    PubMed

    Bastress, K L; Stajich, J M; Speer, M C; Gilbert, J R

    2005-04-01

    Facioscapulohumeral muscular dystrophy is a disease of skeletal muscle, with symptoms including both facial and shoulder girdle weakness and progression to involve the pelvic girdle and extremities in the majority of cases. For most cases of FSHD, the molecular basis of the disease can be identified as a partial deletion of the D4Z4 repeat array on the end of the long arm of chromosome 4. However, in up to 5% of FSHD families there is no linkage to 4q35. These cases are designated as FSHD1B. Proteins have been identified that bind to the D4Z4 repeats of chromosome 4q35. The genes encoding D4Z4 binding proteins YY1, HMGB2, NCL, and MYOD1 were investigated as candidate genes for FSHD1B. Coding sequences and promoter region were analyzed for HMBG2 and no sequence variations were detected. For YY1, all five exons were analyzed and a polymorphism was detected in both the unaffected and affected populations. In nucleolin (NCL), several SNPs were identified, including a SNP causing the non-synonymous change P515H; however, all polymorphisms either occurred in control samples or were previously reported. A novel polymorphism was also detected in MYOD1, but did not represent a disease-specific variation. These results suggest that HMBG2, YY1, NCL, and MYOD1 are unlikely to represent the genes responsible for FSHD in these families. PMID:15792872

  5. Copper(II) complexes with 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid: Syntheses, crystal structures and antifungal activities

    NASA Astrophysics Data System (ADS)

    Xiong, Pingping; Li, Jie; Bu, Huaiyu; Wei, Qing; Zhang, Ruolin; Chen, Sanping

    2014-07-01

    Reaction of Cu(II) with an asymmetric semi-rigid organic ligand 4-(1H-1, 2, 4-trizol-1-ylmethyl) benzoic acid (HL), yielded five compounds, [Cu0.5L]n (1), [Cu(HL)2Cl2]n (2), [Cu(HL)2Cl2(H2O)] (3), [Cu(L)2(H2O)]n (4) and [Cu(L)(phen)(HCO2)]n (5), which have been fully characterized by infrared spectroscopy, elemental analysis, and single-crystal X-ray diffraction. As for compounds 1, 2 and 5, Cu(II) is bridged through HL, Cl-, and formic acid, respectively, featuring 1D chain-structure. In compound 3, Cu(II) with hexahedral coordination sphere is assembled through hydrogen-bonding into 3D supramolecular framework. In compound 4, 1D chain units -Cu-O-Cu-O- are ligand-bridged into a 3D network. All compounds were tested on fungi (Fusarium graminearum, Altemaria solani, Macrophoma kawatsukai, Alternaria alternata and Colletotrichum gloeosporioides). Compound 1 exhibits a better antifungal effect compared to other compounds. An effect of structure on the antifungal activity has also been correlated.

  6. 4-(2,4,6-Trimethyl­benz­yl)-1,3-thia­zol-2-amine

    PubMed Central

    Maharramov, Abel M.; Khalilov, Ali N.; Gurbanov, Atash V.; Allahverdiyev, Mirze A.; Ng, Seik Weng

    2011-01-01

    The methyl­ene C atom in the title compound, C13H16N2S, is connected to a five-membered thia­zole ring and a mesityl substituent. The rings are aligned at 75.4 (1)°. The amino substitutent inter­acts with the ring N atom of an adjacent mol­ecule by an inter­molecular N—H⋯N hydrogen bond, generating a helical chain running along the b axis. PMID:21522463

  7. Synthesis and pharmacological properties of 1-(4-substituted)butyl derivatives of amides of 7-methyl-3-phenyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimi dine-5 -carboxylic acid.

    PubMed

    Sladowska, H; Sieklucka-Dziuba, M; Rejdak, R; Kleinrok, Z

    2000-01-01

    The synthesis of 1-(4-substituted)butyl derivatives of amides of 7-methyl-3-phenyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimid ine-5- carboxylic acid and the results of the preliminary pharmacological screening are described in this paper. Some of them showed a weak analgesic action and caused suppression of the spontaneous locomotor activity of mice. PMID:10755225

  8. CERES ERBE-like Monthly Geographical Averages (ES-4) in HDF (CER_ES4_FM1+FM4_Edition2)

    NASA Technical Reports Server (NTRS)

    Wielicki, Bruce A. (Principal Investigator)

    The ERBE-like Monthly Geographical Averages (ES-4) product contains a month of space and time averaged Clouds and the Earth's Radiant Energy System (CERES) data for a single scanner instrument. The ES-4 is also produced for combinations of scanner instruments. For each observed 2.5-degree spatial region, the daily average, the hourly average over the month, and the overall monthly average of shortwave and longwave fluxes at the Top-of-the-Atmosphere (TOA) from the CERES ES-9 product are spatially nested up from 2.5-degree regions to 5- and 10-degree regions, to 2.5-, 5-, and 10-degree zonal averages, and to global monthly averages. For each nested area, the albedo and net flux are given. For each region, the daily average flux is estimated from an algorithm that uses the available hourly data, scene identification data, and diurnal models. This algorithm is 'like' the algorithm used for the Earth Radiation Budget Experiment (ERBE). The following CERES ES4 data sets are currently available: CER_ES4_FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition2 CER_ES4_PFM+FM1_Edition1 CER_ES4_PFM+FM2_Edition1 CER_ES4_TRMM-PFM_Edition1 CER_ES4_TRMM-PFM_Edition2 CER_ES4_Terra-FM1_Edition1 CER_ES4_Terra-FM2_Edition1 CER_ES4_FM1+FM2_Edition2 CER_ES4_Terra-FM1_Edition2 CER_ES4_Terra-FM2_Edition2 CER_ES4_Aqua-FM3_Edition1 CER_ES4_Aqua-FM4_Edition1 CER_ES4_FM1+FM2+FM3+FM4_Edition1 CER_ES4_Aqua-FM3_Edition2 CER_ES4_Aqua-FM4_Edition2 CER_ES4_FM1+FM3_Edition2 CER_ES4_FM1+FM4_Edition2 CER_ES4_PFM+FM1_Edition2 CER_ES4_PFM+FM2_Edition2 CER_ES4_Aqua-FM3_Edition1-CV CER_ES4_Aqua-FM4_Edition1-CV CER_ES4_Terra-FM1_Edition1-CV CER_ES4_Terra-FM2_Edition1-CV. [Location=GLOBAL] [Temporal_Coverage: Start_Date=1998-01-01; Stop_Date=2005-03-31] [Spatial_Coverage: Southernmost_Latitude=-90; Northernmost_Latitude=90; Westernmost_Longitude=-180; Easternmost_Longitude=180] [Data_Resolution: Latitude_Resolution=2.5 degree; Longitude_Resolution=2.5 degree; Horizontal

  9. Optical anisotropy of the Jeff=1 /2 Mott insulator Sr2IrO4

    NASA Astrophysics Data System (ADS)

    Pröpper, D.; Yaresko, A. N.; Höppner, M.; Matiks, Y.; Mathis, Y.-L.; Takayama, T.; Matsumoto, A.; Takagi, H.; Keimer, B.; Boris, A. V.

    2016-07-01

    We report the complex dielectric function along and perpendicular to the IrO2 planes in the layered perovskite Sr2IrO4 determined by spectroscopic ellipsometry in the spectral range from 12 meV to 6 eV. Thin high-quality single crystals were stacked to measure the c -axis optical conductivity. In the phonon response, we identified ten infrared-active modes polarized within the basal plane and only four modes polarized along the c axis, which we assign according to first-principles lattice dynamics calculations. We also observed a strong optical anisotropy in the near-infrared spectra. It arises from direct transitions between Ir 5 d t2 g Jeff=1 /2 and Jeff=3 /2 bands, whose transition probability is highly suppressed for light polarized along the c axis. The spectra are analyzed and discussed in terms of relativistic local spin-density approximation (LSDA)+U band structure calculations.

  10. A new three-dimensional zinc(II) coordination polymer involving 2-[(1H-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole and benzene-1,4-dicarboxylate ligands.

    PubMed

    Jian, Shou Jun; Han, Qian Qian; Yang, Huai Xia; Meng, Xiang Ru

    2016-07-01

    Metal-organic frameworks (MOFs) based on multidentate N-heterocyclic ligands involving imidazole, triazole, tetrazole, benzimidazole, benzotriazole or pyridine present intriguing molecular topologies and have potential applications in ion exchange, magnetism, gas sorption and storage, catalysis, optics and biomedicine. The 2-[(1H-1,2,4-triazol-1-yl)methyl]-1H-benzimidazole (tmb) ligand has four potential N-atom donors and can act in monodentate, chelating, bridging and tridentate coordination modes in the construction of complexes, and can also act as both a hydrogen-bond donor and acceptor. In addition, the tmb ligand can adopt different coordination conformations, resulting in complexes with helical structures due to the presence of the flexible methylene spacer. A new three-dimensional coordination polymer, poly[[bis(μ2-benzene-1,4-dicarboxylato)-κ(4)O(1),O(1'):O(4),O(4');κ(2)O(1):O(4)-bis{μ2-2-[(1H-1,2,4-triazol-1-yl)methyl-κN(4)]-1H-benzimidazole-κN(3)}dizinc(II)] trihydrate], {[Zn(C8H4O4)(C10H9N5)]·1.5H2O}n, has been synthesized by the reaction of ZnCl2 with tmb and benzene-1,4-dicarboxylic acid (H2bdic) under solvothermal conditions. There are two crystallographically distinct bdic(2-) ligands [bdic(2-)(A) and bdic(2-)(B)] in the structure which adopt different coordination modes. The Zn(II) ions are bridged by tmb ligands, leading to one-dimensional helical chains with different handedness, and adjacent helices are linked by bdic(2-)(A) ligands, forming a two-dimensional network structure. The two-dimensional layers are further connected by bdic(2-)(B) ligands, resulting in a three-dimensional framework with the topological notation 6(6). The IR spectra and thermogravimetric curves are consistent with the results of the X-ray crystal structure analysis and the title polymer exhibits good fluorescence in the solid state at room temperature. PMID:27377273

  11. (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone: A potent, selective, orally active dipeptidyl peptidase IV inhibitor

    SciTech Connect

    Ammirati, Mark J.; Andrews, Kim M.; Boyer, David D.; Brodeur, Anne M.; Danley, Dennis E.; Doran, Shawn D.; Hulin, Bernard; Liu, Shenping; McPherson, R. Kirk; Orena, Stephen J.; Parker, Janice C.; Polivkova, Jana; Qiu, Xiayang; Soglia, Carolyn B.; Treadway, Judith L.; VanVolkenburg, Maria A.; Wilder, Donald C.; Piotrowski, David W.; Pfizer

    2010-10-01

    A series of 4-substituted proline amides was synthesized and evaluated as inhibitors of dipeptidyl pepdidase IV for the treatment of type 2 diabetes. (3,3-Difluoro-pyrrolidin-1-yl)-[(2S,4S)-(4-(4-pyrimidin-2-yl-piperazin-1-yl)-pyrrolidin-2-yl]-methanone (5) emerged as a potent (IC{sub 50} = 13 nM) and selective compound, with high oral bioavailability in preclinical species and low plasma protein binding. Compound 5, PF-00734200, was selected for development as a potential new treatment for type 2 diabetes.

  12. (+/-)-6-tert-butyl-8-hydroxymethyl-2-phenyl-4H-1,3-benzodioxin and 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4H-1,3-benzodioxin).

    PubMed

    Masci, Bernardo; Levi Mortera, Stefano; Varrone, Maurizio; Thuéry, Pierre

    2002-11-01

    Two compounds containing 1,3-benzodioxin groups are reported, namely (+/-)-6-tert-butyl-8-hydroxymethyl-2-phenyl-4H-1,3-benzodioxin, C(19)H(22)O(3), (I), and 2,2,2',2',6,6'-hexamethyl-8,8'-methylenebis(4H-1,3-benzodioxin), C(23)H(28)O(4), (II). The hydroxy groups of neighbouring molecules in (I) are hydrogen bonded to each other, giving rise to double-row chains. The molecule in (II) adopts a 'butterfly' conformation, with the O atoms in distal positions. In both compounds, the dioxin rings are in distorted half-chair conformations. PMID:12415170

  13. Synthesis of [1,2,4]-triazolo[1,5- a]pyrimidines by Dimroth rearrangement of [1,2,4]-triazolo[4,3- a]pyrimidines: A theoretical and NMR study

    NASA Astrophysics Data System (ADS)

    Salgado, Antonio; Varela, Carmen; García Collazo, Ana María; García, Fernando; Pevarello, Paolo; Alkorta, Ibon; Elguero, José

    2011-02-01

    Novel [1,2,4]-triazolo-[1,5- a]pyrimidine derivatives were prepared by oxidative cyclization of suitable N-benzylidene- N'-pyrimidin-2-yl hydrazine precursors, followed by a Dimroth rearrangement. Reaction of 6-bromo-[1,2,4]-triazolo-[4,3- a]pyrimidines with aliphatic amines under microwave irradiation gave the unexpected 5-amino compounds from an ANRORC-type mechanism. Full NMR and HRMS characterization was done for all the obtained compounds. DFT calculations of absolute shielding permitted to predict 1H, 13C and 15N chemical shifts, which were in good agreement with the experimental ones. Theoretical studies at the B3LYP/6-311++G(d,p) level corroborated that [1,2,4]-triazolo-[1,5- a]pyrimidines were more stable than their [4,3- a] counterparts.

  14. "Reduced" Coumarin Dyes with an O-Phosphorylated 2,2-Dimethyl-4-(hydroxymethyl)-1,2,3,4-tetrahydroquinoline Fragment: Synthesis, Spectra, and STED Microscopy.

    PubMed

    Nizamov, Shamil; Sednev, Maksim V; Bossi, Mariano L; Hebisch, Elke; Frauendorf, Holm; Lehnart, Stephan E; Belov, Vladimir N; Hell, Stefan W

    2016-08-01

    Large Stokes-shift coumarin dyes with an O-phosphorylated 4-(hydroxymethyl)-2,2-dimethyl-1,2,3,4-tetrahydroquinoline fragment emitting in the blue, green, and red regions of the visible spectrum were synthesized. For this purpose, N-substituted and O-protected 1,2-dihydro-7-hydroxy-2,2,4-trimethylquinoline was oxidized with SeO2 to the corresponding α,β-unsaturated aldehyde and then reduced with NaBH4 in a "one-pot" fashion to yield N-substituted and 7-O-protected 4-(hydroxymethyl)-7-hydroxy-2,2-dimethyl-1,2,3,4-tetrahydroquinoline as a common precursor to all the coumarin dyes reported here. The photophysical properties of the new dyes ("reduced coumarins") and 1,2-dihydroquinoline analogues (formal precursors) with a trisubstituted C=C bond were compared. The "reduced coumarins" were found to be more photoresistant and brighter than their 1,2-dihydroquinoline counterparts. Free carboxylate analogues, as well as their antibody conjugates (obtained from N-hydroxysuccinimidyl esters) were also prepared. All studied conjugates with secondary antibodies afforded high specificity and were suitable for fluorescence microscopy. The red-emitting coumarin dye bearing a betaine fragment at the C-3-position showed excellent performance in stimulation emission depletion (STED) microscopy. PMID:27385071

  15. (2E)-3-(2-Bromo-phen-yl)-1-(4,4''-difluoro-5'-meth-oxy-1,1':3',1''-terphenyl-4'-yl)prop-2-en-1-one.

    PubMed

    Fun, Hoong-Kun; Chia, Tze Shyang; Samshuddin, S; Narayana, B; Sarojini, B K

    2012-05-01

    In the title compound, C(28)H(19)BrF(2)O(2), the central benzene ring makes dihedral angles of 62.51 (18), 46.23 (18) and 48.19 (18)° with the bromo-substituted benzene ring and two terminal fluoro-substituted benzene rings, respectively. In the crystal, mol-ecules are linked by C-H⋯F hydrogen bonds into infinite chains along [110]. Weak C-H⋯π and π-π inter-actions [centroid-centroid distance = 3.683 (2) Å] also occur and short inter-molecular F⋯F contacts [2.833 (4) Å] are observed. PMID:22590218

  16. 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

  17. Molecular structure of 4-methoxy-2,3-dimethyl-2,4-dihydro[1,2]benzoxaphosphinino-[4,3- c]pyrazole-4-oxide and its carboxylic analogues

    NASA Astrophysics Data System (ADS)

    Małecka, Magdalena; Massa, Werner; Harms, Klaus; Budzisz, Elżbieta

    2005-03-01

    The crystal structures of 5a 4-methoxy-2,3-dimethyl-2,4-dihydro[1,2]benzoxaphosphinino-[4,3- c]pyrazole-4-oxide and 5b 2,3-dimethyl[1]benzopyrano[4,3- c]pyrazol-4-one have been determined by 31P and 1H NMR study and single-crystal X-ray diffraction. The progress of conversion of chromone 1a was monitored by 31P NMR. After 24 h two additional signals of 4a and 5a could be seen in NMR spectrum. Both compounds crystallise in monoclinic system in space group P2 1/c . The crystal data are: 5aa=10.306(1), b=11.875(1), c=11.221(1) Å, β=112.992(7)°, Z=4; 5ba=7.386(1), b=17.094(2), c=8.557(1) Å, β=114.208(9)°, Z=4. The structure of 5a contains methanol disordered over a centre of symmetry. The crystal of 5b was twinned.

  18. Synthesis of Novel Pyrido[4,3-e][1,2,4]triazino[3,2-c][1,2,4]thiadiazine 6,6-dioxide Derivatives with Potential Anticancer Activity.

    PubMed

    Sławiński, Jarosław; Grzonek, Aleksandra; Żołnowska, Beata; Kawiak, Anna

    2015-01-01

    A series of novel 3-/2,3-substituted pyrido[4,3-e][1,2,4]triazino[3,2-c][1,2,4]thiadiazine 6,6-dioxides 4-28 have been synthesized by the reaction of 3-amino-2-(4-thioxo-1,4-dihydropyridin-3-yl-sulfonyl)guanidine with either 2-oxoalkanoic acids and its esters, or phenylglyoxylic hydrates in glacial acetic acid. Some of them exhibited reasonable or moderate anticancer activity toward human cancer cell lines, HCT-116, MCF-7 and HeLa. The structure of this novel heterocyclic ring system was confirmed by ¹D-NMR and ²D-NMR spectroscopic data including COSY, ROESY and HMBC, elemental analyses and MS spectrometry. PMID:26729078

  19. Chalcogenation of the 1,4-C2P4 ring: oxidation, isomerization, insertion, and ring contraction.

    PubMed

    Elder, Philip J W; Chivers, Tristram

    2013-07-01

    The reaction of H2C(PCl2)2 with 4 equiv of (t)BuMgCl in tetrahydrofuran (THF) produces 1,4-(CH2)2(P(t)Bu)4, 1, in about 65% yield. This six-membered ring reacts directly with elemental sulfur or selenium in toluene at low temperatures to give the mono- and dichalcogenides 1,4-(CH2)2(P(t)BuE)(P(t)Bu)3 (E = S, 2a, E = Se, 2b) and 1,4-(CH2)2-2,5-(P(t)BuE)2(P(t)Bu)2 (E = S, 3a, E = Se, 3b). X-ray structural determinations showed that 3a and 3b are isostructural in the solid state; the six-membered C2P4 ring exhibits a twist-boat geometry with chalcogen substituents in syn positions in each case. Density functional theory (DFT) calculations for the three possible isomers of disubstitution were performed to elucidate the factors that favor the 2,5-isomer. Thermal isomerism was observed in solutions of 3b or 3a in toluene at 60 and 95 °C, respectively, to give the corresponding 2,6-isomers. With an excess of chalcogen in toluene at reflux, the four-membered rings (H2C)(P(t)BuE)2E (E = S, 4a, E = Se, 4b) were obtained and identified by multinuclear NMR spectroscopy and single crystal X-ray crystallography, which showed the (t)Bu groups in a trans orientation with respect to the CP2E ring. With a large excess of chalcogen, the five-membered rings (H2C)(P(t)BuE)2E2 (E = S, 5a, E = Se, 5b) were also observed; the X-ray structure of 5b revealed a half-envelope conformation for the CP2Se2 ring. The direct reaction of 4a with sulfur in boiling toluene does not produce 5a, whereas 5b is formed slowly and in low yields from 4b and selenium under similar conditions. On the basis of DFT calculations of the relative energies of likely intermediates, chalcogen insertion into the P-P bonds of 3a and 3b to give eight-membered C2P4E2 rings, followed by monomerization, is proposed as a feasible pathway for the formation of the four-membered CP2E heterocycles 4a and 4b. PMID:23786389

  20. 47 CFR 25.136 - Licensing provisions for user transceivers in the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile...

    Code of Federal Regulations, 2012 CFR

    2012-10-01

    ... the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile Satellite Services. 25.136 Section 25.136 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES SATELLITE COMMUNICATIONS..., 1.5/1.6 GHz, and 2 GHz Mobile Satellite Services. In addition to the technical...

  1. Synthesis and characterization of new 1,4 and 1,5-disubstituted glucopyranosyl 1,2,3-triazole by 1,3-dipolar cycloaddition

    NASA Astrophysics Data System (ADS)

    El Moncef, Abdelkarim; El Hadrami, El Mestafa; Ben-Tama, Abdeslem; de Arellano, Carmen Ramírez; Zaballos-Garcia, Elena; Stiriba, Salah-Eddine

    2009-07-01

    A series of 1,4 and 1,5-disubstituted 1-(β- D-glucopyranosyl)-1,2,3-triazoles has been prepared in an efficient manner with excellent yields using the intermolecular 1,3-dipolar cycloaddition of 1-azido-2,3,4,6-tetra- O-acetyl-β- D-glucopyranose 2 to a variety of substituted alkynes phenylacethylene 3, propargyl alcohol 4, 2-butyn-1,4-diol, 5, 3-propargylbenzimidazole 6 and propargylpyrazole 7 in toluene. The reaction takes place with the formation of both 4- and 5-regioisomers.

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

    PubMed

    Zeng, Wu-Lan

    2011-08-01

    The title compound, C(16)H(18)O(7), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 2,3,4-trimeth-oxy-benzaldehyde. The 1,3-dioxane ring is in a slightly distorted boat conformation. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds. PMID:22090981

  3. Unusual molecular structure of the 1:2.5:2 complex of DABCO di-betaine (1,4-diacetate-1,4-diazoniumbicyclo[2.2.2]octane) with p-hydroxybenzoic acid and water

    NASA Astrophysics Data System (ADS)

    Barczyński, P.; Dega-Szafran, Z.; Katrusiak, A.; Szafran, M.

    2011-05-01

    The molecular structure of the 1:2.5:2 complex of DABCO di-betaine, p-hydroxybenzoic acid (HBA) and water ( 1) has been characterized by single-crystal X-ray diffraction, infrared spectroscopy and DFT calculations. The crystals 1 are triclinic, space group P1¯. The carboxylate groups of DABCO di-betaine are engaged in the COO⋯HOOC and COO⋯HO hydrogen bonds with two HBA molecules of 2.750(2) and 2.621(2) Å, respectively. Two water molecules and one HBA, disordered over the inversion center in two orientations with half occupancies, play a role of the bridge between the DABCO di-betaine·(HBA) 2 complexes. Three structures of DABCO di-betaine with HBA and water of different stoichiometry ( 2- 4) have been optimized at the B3LYP/6-31G(d,p) level of theory. The νC dbnd O and νasCOO vibrations are distinguished in the solid-state FTIR spectrum of 1 and confirmed by the second-derivative spectrum of 1 and the calculated spectrum of 2 by the B3LYP/6-31G(d,p) approach.

  4. Synthesis of 1,3-diaminated stereotriads via rearrangement of 1,4-diazaspiro[2.2]pentanes.

    PubMed

    Weatherly, Cale D; Rigoli, Jared W; Schomaker, Jennifer M

    2012-04-01

    The synthesis of 1,3-diaminated stereotriads via the bis-aziridination of allenes is reported. The reactive 1,4-diazaspiro[2.2]pentane intermediates undergo a mild Brønsted acid-promoted rearrangement to yield 1,3-diaminated ketones in good yields with excellent stereocontrol. Directed reduction of the ketone can be achieved to yield a C-N/C-O/C-N stereotriad in high dr. The ability to transfer the axial chirality of the substrates to the products allows for the facile preparation of enantioenriched stereotriads from allenes in two simple steps. PMID:22433023

  5. Synthesis of 1,3-Diaminated Stereotriads via Rearrangement of 1,4-Diazaspiro[2.2]pentanes

    PubMed Central

    Weatherly, Cale D.; Rigoli, Jared W.

    2015-01-01

    The synthesis of 1,3-diaminated stereotriads via the bis-aziridination of allenes is reported. The reactive 1,4-diazaspiro[2.2]pentane intermediates undergo a mild Brønsted acid-promoted rearrangement to yield 1,3-diaminated ketones in good yields with excellent stereocontrol. Directed reduction of the ketone can be achieved to yield a C-N/C-O/C-N stereotriad in high dr. The ability to transfer the axial chirality of the substrates to the products allows for the facile preparation of enantioenriched stereotriads from allenes in two simple steps. PMID:22433023

  6. CERES ERBE-like Monthly Geographical Averages (ES-4) in HDF (CER_ES4_PFM+FM1+FM2_Edition1)

    NASA Technical Reports Server (NTRS)

    Wielicki, Bruce A. (Principal Investigator)

    The ERBE-like Monthly Geographical Averages (ES-4) product contains a month of space and time averaged Clouds and the Earth's Radiant Energy System (CERES) data for a single scanner instrument. The ES-4 is also produced for combinations of scanner instruments. For each observed 2.5-degree spatial region, the daily average, the hourly average over the month, and the overall monthly average of shortwave and longwave fluxes at the Top-of-the-Atmosphere (TOA) from the CERES ES-9 product are spatially nested up from 2.5-degree regions to 5- and 10-degree regions, to 2.5-, 5-, and 10-degree zonal averages, and to global monthly averages. For each nested area, the albedo and net flux are given. For each region, the daily average flux is estimated from an algorithm that uses the available hourly data, scene identification data, and diurnal models. This algorithm is 'like' the algorithm used for the Earth Radiation Budget Experiment (ERBE). The following CERES ES4 data sets are currently available: CER_ES4_FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition2 CER_ES4_PFM+FM1_Edition1 CER_ES4_PFM+FM2_Edition1 CER_ES4_TRMM-PFM_Edition1 CER_ES4_TRMM-PFM_Edition2 CER_ES4_Terra-FM1_Edition1 CER_ES4_Terra-FM2_Edition1 CER_ES4_FM1+FM2_Edition2 CER_ES4_Terra-FM1_Edition2 CER_ES4_Terra-FM2_Edition2 CER_ES4_Aqua-FM3_Edition1 CER_ES4_Aqua-FM4_Edition1 CER_ES4_FM1+FM2+FM3+FM4_Edition1 CER_ES4_Aqua-FM3_Edition2 CER_ES4_Aqua-FM4_Edition2 CER_ES4_FM1+FM3_Edition2 CER_ES4_FM1+FM4_Edition2 CER_ES4_PFM+FM1_Edition2 CER_ES4_PFM+FM2_Edition2 CER_ES4_Aqua-FM3_Edition1-CV CER_ES4_Aqua-FM4_Edition1-CV CER_ES4_Terra-FM1_Edition1-CV CER_ES4_Terra-FM2_Edition1-CV. [Location=GLOBAL] [Temporal_Coverage: Start_Date=1998-01-01; Stop_Date=2000-03-31] [Spatial_Coverage: Southernmost_Latitude=-90; Northernmost_Latitude=90; Westernmost_Longitude=-180; Easternmost_Longitude=180] [Data_Resolution: Latitude_Resolution=2.5 degree; Longitude_Resolution=2.5 degree; Horizontal

  7. Diagnostic utility of novel stem cell markers SALL4, OCT4, NANOG, SOX2, UTF1, and TCL1 in primary mediastinal germ cell tumors.

    PubMed

    Liu, Aijun; Cheng, Liang; Du, Jun; Peng, Yan; Allan, Robert W; Wei, Lixin; Li, Jianping; Cao, Dengfeng

    2010-05-01

    Primary mediastinal germ cell tumors (GCTs) are rare and sometimes they pose diagnostic difficulty without immunohistochemical studies. Here, we investigated the diagnostic utility of 6 stem cell markers (SCMs) SALL4, OCT4, NANOG, SOX2, UTF1, and TCL1 in 16 primary mediastinal seminomas, 3 embryonal carcinomas (ECs), 10 yolk sac tumors (YSTs), 7 teratomas (4 mature, 3 immature), and 1 choriocarcinoma. The percentage of tumor cells stained was scored as: 0 (no tumor cell staining), 1+ (< or =30%), 2+ (31% to 60%), 3+ (61% to 90%), and 4+ (>90%). The staining intensity of SCMs was scored as weak, moderate, or strong. We also compared them with currently used GCT markers placental-like alkaline phosphatase (PLAP), alpha-fetoprotein (AFP), c-KIT, CD30, and glypican-3. All 16 seminomas showed staining for SALL4 (4+ in 15, 2+ in 1) (15 strong, 1 moderate), OCT4 (4+ in 11, 3+ in 4, 2+ in 1) (13 strong, 3 moderate), and UTF1 (4+ in 13, 3+ in 2, 2+ in 1) (7 strong, 5 moderate, 4 weak). Positive staining was shown by 9/9 seminomas tested for NANOG (4+ in 7, 2+ in 2) (8 strong, 1 weak), TCL1 (4+ strong in all), c-KIT (4+ in all), and PLAP (4+ in 5, 3+ in 1, 2+ in 2, 1+ in 1), but SOX2 staining was negative in all these tumors. All 3 ECs showed 4+ strong staining for SALL4, OCT4, and UTF1 but negative for TCL1. SOX2 staining was seen in 3/3 ECs (4+ strong in 1, 3+ weak to moderate in 2) whereas NANOG staining was seen in 2/3 ECs (2+ weak, 1+ moderate). CD30 staining was seen in 3/3 ECs (1+, 2+, 4+). Strong SALL4 staining was seen in 10/10 YSTs (4+ in 9, 2+ in 1). All 10 YSTs showed AFP (1+ in 7, 2+ in 1, 3+ in 2) and glypican-3 (1+ in 3, 2+ in 1, 3+ in 5, 4+ in 1) staining but only 4/10 YSTs showed PLAP staining (1+ in all 4). The mean percentage of YST cells stained with SALL4 was 92%, whereas it was 23% for AFP, 50% for glypican-3, and 4% for PLAP (P<0.01). Focal (1+) SALL4 (weak) and SOX2 (weak to moderate) staining was seen in 2/7 and 4/7 teratomas, respectively. The

  8. Crystal structure of 2-(1,3-dioxoindan-2-yl)iso­quinoline-1,3,4-trione

    PubMed Central

    Ghalib, Raza Murad; Chidan Kumar, C. S.; Hashim, Rokiah; Sulaiman, Othman; Fun, Hoong-Kun

    2015-01-01

    In the title iso­quinoline-1,3,4-trione derivative, C18H9NO5, the five-membered ring of the indane fragment adopts an envelope conformation with the nitro­gen-substituted C atom being the flap. The planes of the indane benzene ring and the iso­quinoline-1,3,4-trione ring make a dihedral angle of 82.06 (6)°. In the crystal, mol­ecules are linked into chains extending along the bc plane via C—H⋯O hydrogen-bonding inter­actions, enclosing R 2 2(8) and R 2 2(10) loops. The chains are further connected by π–π stacking inter­ations, with centroid-to-centroid distances of 3.9050 (7) Å, forming layers parallel to the b axis. PMID:25705509

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

    PubMed Central

    Al-Abdullah, Ebtehal S.; Asiri, Hanadi H.; El-Emam, Ali; Ng, Seik Weng

    2012-01-01

    The title mol­ecule, C30H37N5S, displays a chair-shaped piperazine ring, as well as an approximately planar triazole ring [maximum deviation = 0.002 (2) Å] whose phenyl substituent is nearly perpendicular to the mean plane of the five-membered ring [dihedral angle = 80.4 (1)°]. The substit­uents on the piperazine ring occupy equatorial sites. Weak inter­molecular C—H⋯S hydrogen bonding is present in the crystal structure. PMID:22346973

  10. Measurement of absolute cross sections for excitation of the 2s(2) S-1 -> 2s2p P-1 degrees transition in O+4

    NASA Technical Reports Server (NTRS)

    Smith, S. J.; Djuric, N.; Lozano, J. A.; Berrington, K. A.; Chutjian, A.

    2005-01-01

    Experimental cross sections are reported for the 1s(2)2s(2) S-1 -> 1s(2)2s2p P-1(o) transition in O+4 located at 19.689 eV. Use is made of the electron energy-loss method, using a merged electron-ion beam geometry. The center-of-mass interaction energies for the measurements in the S-1 -> P-1(o) transition are in the range 18 eV ( below the threshold) to 30 eV. Data are compared with other previous electron energy-loss measurements and with results of a 26 term R-matrix calculation that includes fine structure explicitly via the Breit-Pauli Hamiltonian. Clear resonance enhancement is observed in all experimental and theoretical results near the threshold for this S-1 -> P-1(o) transition.

  11. (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}.

  12. Benzyl-1,2,4-triazoles as CB1 Cannabinoid Receptor Ligands: Preparation and In Vitro Pharmacological Evaluation

    PubMed Central

    Hernandez-Folgado, Laura; Decara, Juan; Rodríguez de Fonseca, Fernando; Goya, Pilar; Jagerovic, Nadine

    2016-01-01

    In a previous study, we have identified 3-alkyl-1,5-diaryl-1H-1,2,4-triazoles to be a novel class of cannabinoid type 1 receptor (CB1R) antagonists. In order to expand the number of cannabinoid ligands with a central 1,2,4-triazole scaffold, we have synthesized a novel series of 1-benzyl-1H-1,2,4-triazoles, and some of them were evaluated by CB1R radioligand binding assays. Compound 12a showed the most interesting pharmacological properties, possessing a CB1R affinity in the nanomolar range. PMID:27127651

  13. Determination of 2-isovaleryl-1,3-indandione with 2, 4-dinitro-phenylhydrazine

    USGS Publications Warehouse

    Menzie, C.M.; Adomaitis, V.A.; Reichel, W.L.

    1962-01-01

    At present, three 2-alkyl-1,3-indandiones (PMP, pival, and diphacinon) are widely used as rodenticides. Because analytical procedures now in use are empirical and do not furnish adequate or positive means for distinguishing among these closely related compounds, studies were undertaken to develop a sensitive and specific method for the determination of PMP. The relation between KCN and the 2,4-dinitrophenylhydrazone of PMP was investigated and shown to be sensitive and specific. A deeply colored solution is produced with an absorption maximum at 540 mu. This solution obeys Beer?s law over a wide range. The molar absorptivity for the developed color was calculated to be 3.0 X 104. This reaction can be used also as a spot test to detect as little as 1 ug. of PMP.

  14. 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…

  15. Excess volumes of 1,1,2,2-tetrachloroethane or tetrachloroethene + 2-chlorotoluene, + 3-chlorotoluene, and + 4-chlorotoluene at 303.15 and 313.15 K

    SciTech Connect

    Goud, B.B.; Venkatesu, P.; Rao, M.V.P

    1995-11-01

    Excess volumes, V{sup E}, have been determined for 1,1,2,2-tetrachloroethane or tetrachloroethene + 2-chlorotoluene, + 3-chlorotoluene, and + 4-chlorotoluene at 303.15 and 313.15 K The VE values are found to be positive for 1,1,2,2-tetrachloroethane + 2-chlorotoluene, + 3-chlorotoluene, and + 4-chlorotoluene at both temperatures and are negative for tetrachloroethene + 2-chlorotoluene, + 3-chlorotoluene, and + 4-chlorotoluene at both temperatures except for tetrachloroethene + 3-chlorotoluene which shows positive V{sup E} values at 303.15 K.

  16. 2-(4-Meth­oxy­phen­yl)-4,5-diphenyl-1-(prop-2-en-1-yl)-1H-imidazole

    PubMed Central

    Akkurt, Mehmet; Marzouk, Adel A.; Abbasov, Vagif. M.; Abdelhamid, Antar A.; Gurbanov, Atash V.

    2012-01-01

    The asymmetric unit of the title compound, C25H22N2O, contains two independent mol­ecules (A and B), with significantly different conformations. In mol­ecule A, the central imidazole ring makes dihedral angles of 88.26 (10) and 12.74 (11)° with the two phenyl rings, and 22.06 (9)° with the benzene ring. In mol­ecule B, one of the phenyl rings is disordered over two sites, each having an occupancy of 0.5. Here the central imidazole ring forms dihedral angles of 79.24 (10)° with the ordered phenyl ring, and 3.5 (5) and 22.6 (5)° with the two parts of the disordered phenyl ring. The dihedral angle involving the benzene ring is 67.49 (10)°. The —N—C(H2)—C(H)—C(H2) torsion angles of the prop-1-ene group in the two mol­ecules are very similar, 0.5 (3) and 1.3 (4)° for mol­ecules A and B, respectively. The crystal structure is stabilized by C—H⋯π inter­actions. PMID:23284439

  17. Phosphate Ca1/4Sr1/4Zr2(PO4)3 of the NaZr2(PO4)3 structure type: Synthesis of a dense ceramic material and its radiation testing

    NASA Astrophysics Data System (ADS)

    Orlova, A. I.; Volgutov, V. Yu.; Mikhailov, D. A.; Bykov, D. M.; Skuratov, V. A.; Chuvil'deev, V. N.; Nokhrin, A. V.; Boldin, M. S.; Sakharov, N. V.

    2014-03-01

    The powder of phosphate Ca1/4Sr1/4Zr2(PO4)3 was synthesized by sol-gel processes in the presence of citric acid and ethylene glycol. Ceramic samples were prepared from this powder by Spark Plasma Sintering (SPS), their relative densities were found to be 99.5 ± 0.3% after the isothermal treatment at 860 °С for 3 min.

  18. 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.

  19. Electron beam welding of 8-inch thick 2-1/4 Cr-1 Mo. Final report

    SciTech Connect

    Weber, Charles M.

    1980-08-01

    Electron beam welding procedures were developed and used to make sound welds in 8-inch thick 2-1/4 Cr-1 Mo in the horizontal position. A two-pass technique, one pass from each side, was developed for welding the 8-inch thickness. Techniques for eliminating various weld defects were developed. It was learned that the beam oscillation conditions strongly influenced welding performance. Procedures were developed for hard and soft vacuum operation, but hard vacuum was preferred. Procedures for starting and stopping the welding sequence were developed, along with a repair technique involving re-welding over a plug filled hole. The joint fit-up requirements were determined: a joint mismatch of 3/4 in. was welded, and a joint gap opening of 0.100 in. was welded without alteration of the welding procedure. It was shown that it is not necessary to demagnetize the material for successful welding, but that a special magnetic shield may be needed to protect the electron beam from stray magnetic fields. A demonstration weld failed to meet the NDE requirements of the ASME Boiler and Pressure Vessel Code due to poor base metal quality which adversely affected weld performance. The mechanical properties (hardness, strength, ductility, and impact), and the microstructure of electron beam welded 8-inch thick SA387 Grade 22 Class 2 were determined and appeared to be adequate.

  20. 40 CFR 721.5725 - Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-.

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ... 40 Protection of Environment 31 2014-07-01 2014-07-01 false Phenol, 2,4-dimethyl-6-(1... Specific Chemical Substances § 721.5725 Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  1. 40 CFR 721.5725 - Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-.

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ... 40 Protection of Environment 32 2013-07-01 2013-07-01 false Phenol, 2,4-dimethyl-6-(1... Specific Chemical Substances § 721.5725 Phenol, 2,4-dimethyl-6-(1-methylpentadecyl)-. (a) Chemical substance and significant new uses subject to reporting. (1) The chemical substance identified as phenol,...

  2. Dual-laser absorption spectroscopy of C2H2 at 1.4 μ m

    NASA Astrophysics Data System (ADS)

    Fasci, E.; Odintsova, T. A.; Castrillo, A.; De Vizia, M. D.; Merlone, A.; Bertiglia, F.; Moretti, L.; Gianfrani, L.

    2016-04-01

    Spectroscopic parameters (line intensity factor, pressure self-broadening, and shifting coefficients) of C2H2 at 1.4 μ m were accurately measured using a dual-laser approach, based upon the technique of optical phase locking. This generated an absolute frequency scale underneath the absorption spectra. A pair of extended-cavity diode lasers was used. One of them, the probe laser, is forced to maintain a precise frequency offset from a reference laser, which is an optical frequency standard based on noise-immune cavity-enhanced optical heterodyne molecular spectroscopy. Laser-gas interaction takes place inside an isothermal multipass cell that is stabilized at the temperature of the triple point of water. The fidelity in the observation of the shape associated to the Pe(14) line of the 2 ν3+ν5 band allowed us to measure the spectroscopic parameters, with a global uncertainty for the line strength of 0.22%.

  3. Mechanical Deformation of KD2xH2(1-x)PO4

    SciTech Connect

    Kucheyev, S; Siekhaus, W; Land, T; Demos, S

    2003-11-10

    The deformation behavior of rapidly-grown tetragonal KD{sub 2x} H{sub 1(1-x)} PO{sub 4} (KDP and DKDP) single crystals, with a deuteration degree x of 0.0, 0.3, and 0.6, is studied by nanoindentation with a 1 {micro}m radius spherical indenter. Within experimental error, the deformation behavior is found to be independent of deuterium content and different for (001) and (100) surfaces. Multiple discontinuities (so called ''pop-in'' events) in force-displacement curves are observed during indentation loading, but not during unloading. Slip is identified as the major mode of plastic deformation in DKDP, and pop-in events are attributed to the initiation of slip.

  4. Synthesis and Anticonvulsant Activity Evaluation of 3-alkoxy-4-(4-(hexyloxy/heptyloxy)phenyl)-4H-1,2,4 -triazole

    PubMed Central

    Fang, Ying-Quan; Sun, Chun-Ling; Liu, Da-Chuan; Wang, Shi-Ben; Quan, Zhe-San

    2015-01-01

    A series of 3-alkoxy-4-(4-(hexyloxy/heptyloxy) phenyl)-4H-1,2,4-triazole was synthesized. The anticonvulsant effect and neurotoxicity of the compounds were calculated with maximal electroshock (MES) test and rotarod tests with intraperitoneally injected mice. Among the synthesized compounds, compound 3-heptyloxy-4-(4-(hexyloxy) phenyl)-4H-1,2,4-triazole (5f) was the most active one and also had the lowest toxicity. In the anti-MES potency test, it showed median effective dose (ED50) of 37.3 mg/Kg, median toxicity dose (TD50) of 422.5 mg/Kg, and the protective index (PI) of 11.3 which is much greater than the reference drug carbamazepine with PI value of 6.4. As well as demonstrating the anti-MES efficacy of compound 5f, its potency against seizures induced by pentylenetetrazole, 3-mercaptopropionic acid, and bicuculline were also established, with the results suggesting that GABA-mediated mechanisms might be involved in its anticonvulsant activity, such as enhancing of GABAergic neurotransmission or activity, activate GAD or inhibit GABA-T, and GABAA-mediated mechanisms. PMID:25561914

  5. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  6. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2012 CFR

    2012-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  7. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  8. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2013 CFR

    2013-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  9. 40 CFR 721.5356 - Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega...

    Code of Federal Regulations, 2014 CFR

    2014-07-01

    ...-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl]-omega-hydroxypoly (oxy-1,2-ethanediyl) phosphate. 721... Substances § 721.5356 Ethanol, 2,22″-nitrilotris-, compound with alpha-2,4,6-tris (1-phenylethyl)phenyl... subject to reporting. (1) The chemical substance identified as ethanol, 2,22″-nitrilotris-, compound...

  10. 2-{4-[(1,3-Benzodioxol-5-yl)meth-yl]piperazin-1-yl}pyrimidine.

    PubMed

    Wu, Chunli; Li, Jieming; Wei, Huijie; Hang, Ye; Jiang, Yueming

    2013-01-01

    In the title compound, C16H18N4O2, known also as peribedil, the dihedral angle between the mean planes of the pyrimidine and benzene rings is 56.5 (8)°. The 1,3-dioxole fragment adopts an envelope conformation with the methyl-ene C atom forming the flap; this atom deviates by 0.232 (3) Å from the plane defined by the remaining atoms of the 1,3-benzodioxole unit. In the crystal, C-H⋯π inter-actions between c-glide-related mol-ecules arrange them into columns extending along the c-axis direction. The columns related by a unit translation along the b axis are packed into (100) layers via another C-H⋯π inter-action involving the pyrimidine ring as an acceptor. PMID:24046690

  11. Hydrogen attack mechanisms in a 2 1/4 Cr-1 Mo welded steel

    SciTech Connect

    Lopez, H.

    1983-01-01

    By means of a highly sensitive dilatometer the HA kinetics of a 2 1/4 Cr-1 Mo steel plate and its weld metal were studied in the temperature and pressure regimes of 500-580/sup 0/C and 2000-3000 PSI, respectively. The kinetic data generated from these experiments were explained using a model for bubble growth controlled by grain boundary self diffusion and the kinetic expressions corresponding to the BM and WM were used to construct Nelson diagrams. Moreover, a thorough microstructural analysis was carried out by employing scanning and transmission electron microscopy. The microstructural evaluation consisted of qualitative and quantitative determination of methane bubbles from electropolished specimens and two-stage replicas. Finally, based on microstructural observations the role of initial microporosity in the as received material on the subsequent development of methane bubbles and the effect of HA exposure times on further nucleation was investigated.

  12. DIETHYLDITHIOCARBAMATE POTENTIATES THE NEUROTOXICITY OF IN VIVO 1-METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE AND OF IN VITRO 1-METHYL-4-PHENYLPYRIDINIUM

    EPA Science Inventory

    Diethyldithiocarbamic acid (DDC), a dithiocarbamate, potentiates the neurotoxicity of 1-methyl-r-pheny-1,2,3,6-tetrahydropyridine (MPTP) in vivo and of its major metabolite, 1,-methyl-4-phenylpyridinium (MPP+), in bovine adrenal medullary (BAM) cells maintained in culture. ale C5...

  13. Initial CaF2 reactions on Si(1 1 4)-2 × 1: Isolated silicides, faceting and partial CaF adsorption

    NASA Astrophysics Data System (ADS)

    Kim, Hidong; Duvjir, Ganbat; Dugerjav, Otgonbayar; Li, Huiting; Seo, Jae M.

    2015-12-01

    When CaF2 molecules are deposited on Si(1 1 4)-2 × 1 held at 500 °C, two kinds of isolated and symmetric Ca-silicide units are initially formed. With increasing CaF2 deposition to 0.4 ML, instead of the terrace being filled with them, a trench composed of (1 1 3) and (1 1 7) facets appears on the surface as a result of substrate etching induced by dissociated F atoms. Selectively on this (1 1 3) facet, a 2 × 2 CaF overlayer is formed uniformly. In the present studies, using scanning tunneling microscopy and synchrotron photoemission spectroscopy, the origins of such isolation of Ca-silicide units on the (1 1 4) terrace as well as selective adsorption of CaF on the (1 1 3) facet have been disclosed.

  14. 2-hydroxyisoquinoline-1,3(2H,4H)-diones (HIDs) as human immunodeficiency virus type 1 integrase inhibitors: Influence of the alkylcarboxamide substitution of position 4.

    PubMed

    Billamboz, Muriel; Suchaud, Virginie; Bailly, Fabrice; Lion, Cedric; Andréola, Marie-Line; Christ, Frauke; Debyser, Zeger; Cotelle, Philippe

    2016-07-19

    Herein, we report further insight into the biological activities displayed by the 2-hydroxyisoquinoline-1,3(2H,4H)-dione (HID) scaffold. Previous studies have evidenced the marked fruitful effect of substitution of this two-metal binding pharmacophore at position 4 by phenyl and benzyl carboxamido chains. Strong human immunodeficiency virus type 1 integrase (HIV-1 IN) inhibitors in the low nanomolar range with micromolar (even down to low nanomolar) anti-HIV activities were obtained. Keeping this essential 4-carboxamido function, we investigated the influence of the replacement of phenyl and benzyl groups by various alkyl chains. This study shows that the recurrent halogenobenzyl pharmacophore found in the INSTIs can be efficiently replaced by an n-alkyl group. With an optimal length of six carbons, we observed a biological profile and a high barrier to resistance equivalent to those of a previously reported hit compound bearing a 4-fluorobenzyl group. PMID:27105029

  15. CERES ERBE-like Monthly Geographical Averages (ES-4) in HDF (CER_ES4_FM1+FM2_Edition2)

    NASA Technical Reports Server (NTRS)

    Wielicki, Bruce A. (Principal Investigator)

    The ERBE-like Monthly Geographical Averages (ES-4) product contains a month of space and time averaged Clouds and the Earth's Radiant Energy System (CERES) data for a single scanner instrument. The ES-4 is also produced for combinations of scanner instruments. For each observed 2.5-degree spatial region, the daily average, the hourly average over the month, and the overall monthly average of shortwave and longwave fluxes at the Top-of-the-Atmosphere (TOA) from the CERES ES-9 product are spatially nested up from 2.5-degree regions to 5- and 10-degree regions, to 2.5-, 5-, and 10-degree zonal averages, and to global monthly averages. For each nested area, the albedo and net flux are given. For each region, the daily average flux is estimated from an algorithm that uses the available hourly data, scene identification data, and diurnal models. This algorithm is 'like' the algorithm used for the Earth Radiation Budget Experiment (ERBE). The following CERES ES4 data sets are currently available: CER_ES4_FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition1 CER_ES4_PFM+FM1+FM2_Edition2 CER_ES4_PFM+FM1_Edition1 CER_ES4_PFM+FM2_Edition1 CER_ES4_TRMM-PFM_Edition1 CER_ES4_TRMM-PFM_Edition2 CER_ES4_Terra-FM1_Edition1 CER_ES4_Terra-FM2_Edition1 CER_ES4_FM1+FM2_Edition2 CER_ES4_Terra-FM1_Edition2 CER_ES4_Terra-FM2_Edition2 CER_ES4_Aqua-FM3_Edition1 CER_ES4_Aqua-FM4_Edition1 CER_ES4_FM1+FM2+FM3+FM4_Edition1 CER_ES4_Aqua-FM3_Edition2 CER_ES4_Aqua-FM4_Edition2 CER_ES4_FM1+FM3_Edition2 CER_ES4_FM1+FM4_Edition2 CER_ES4_PFM+FM1_Edition2 CER_ES4_PFM+FM2_Edition2 CER_ES4_Aqua-FM3_Edition1-CV CER_ES4_Aqua-FM4_Edition1-CV CER_ES4_Terra-FM1_Edition1-CV CER_ES4_Terra-FM2_Edition1-CV. [Location=GLOBAL] [Temporal_Coverage: Start_Date=1998-01-01; Stop_Date=2002-12-31] [Spatial_Coverage: Southernmost_Latitude=-90; Northernmost_Latitude=90; Westernmost_Longitude=-180; Easternmost_Longitude=180] [Data_Resolution: Latitude_Resolution=2.5 degree; Longitude_Resolution=2.5 degree; Horizontal

  16. Mitochondria Targeted Peptides Protect Against 1-Methyl-4-Phenyl-1,2,3,6-Tetrahydropyridine Neurotoxicity

    PubMed Central

    Yang, Lichuan; Zhao, Kesheng; Calingasan, Noel Y.; Luo, Guoxiong; Szeto, Hazel H.

    2009-01-01

    Abstract A large body of evidence suggests that mitochondrial dysfunction and oxidative damage play a role in the pathogenesis of Parkinson's disease (PD). A number of antioxidants have been effective in animal models of PD. We have developed a family of mitochondria-targeted peptides that can protect against mitochondrial swelling and apoptosis (SS peptides). In this study, we examined the ability of two peptides, SS-31 and SS-20, to protect against 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) neurotoxicity in mice. SS-31 produced dose-dependent complete protection against loss of dopamine and its metabolites in striatum, as well as loss of tyrosine hydroxylase immunoreactive neurons in substantia nigra pars compacta. SS-20, which does not possess intrinsic ability in scavenging reactive oxygen species, also demonstrated significant neuroprotective effects on dopaminergic neurons of MPTP-treated mice. Both SS-31 and SS-20 were very potent (nM) in preventing MPP+ (1-methyl-4-phenylpyridinium)-induced cell death in cultured dopamine cells (SN4741). Studies with isolated mitochondria showed that both SS-31 and SS-20 prevented MPP+-induced inhibition of oxygen consumption and ATP production, and mitochondrial swelling. These findings provide strong evidence that these neuroprotective peptides, which target both mitochondrial dysfunction and oxidative damage, are a promising approach for the treatment of PD. Antioxid. Redox Signal. 11, 2095–2104. PMID:19203217

  17. 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.

  18. Transfer between the cesium 62P1/2 and 62P3/2 levels induced by collisions with H2, HD, D2, CH4, C2H6, CF4, and C2F6

    NASA Astrophysics Data System (ADS)

    Pitz, Greg A.; Fox, Charles D.; Perram, Glen P.

    2011-09-01

    The cross sections of spin-orbit energy exchange between the cesium 62P1/2↔62P3/2 states induced by collisions with N2, H2, HD, D2, CH4, C2H6, CF4, and C2F6 were obtained for pressures less than 100 Torr at room temperature by means of steady-state laser-induced fluorescence techniques. The spin-orbit energy exchange rate with N2, H2, HD, D2, CH4, C2H6, CF4, and C2F6, have been measured as σ21(62P3/2→62P1/2)= 16.3, 34.1, 30.0, 22.7, 21.4, 65.6, 64.8, and 137 Å2 and σ12(62P1/2→62P3/2)= 1.8, 4.4, 4.1, 3.0, 2.9, 13.3, 9.7, and 16.3 Å2, respectively. Correlations of the spin-orbit transfer probabilities with rotational-energy defect and vibrational-energy defect have been shown.

  19. N-(2,3-Dimethyl-phen-yl)-4-hydr-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxamide 1,1-dioxide.

    PubMed

    Siddiqui, Waseeq Ahmad; Bukahari, Iftikhar Hussain; Zia-Ur-Rehman, Muhammad; Khan, Islam Ullah; Tizzard, Graham John

    2009-01-01

    In the crystal structure of the title compound, C(18)H(18)N(2)O(4)S, the thia-zine ring adopts a distorted half-chair conformation. 1,2-Benzothia-zines of this kind have a wide range of biological activities and are mainly used as medicines in the treatment of inflammation and rheumatoid arthritis. The enolic H atom is involved in an intra-molecular O-H⋯O hydrogen bond, forming a six-membered ring. The mol-ecules arrange themselves into centrosymmetric dimers by means of inter-molecular N-H⋯O hydrogen bonds. A weak inter-molcular C-H⋯O inter-action is also present. PMID:21582293

  20. Synergistic liquid-liquid extractive spectrophotometric determination of gold(III) using 1-(2',4'-dinitro aminophenyl)-4,4,6-trimethyl-1,4-dihydropyrimidine-2-thiol.

    PubMed

    Kamble, Ganesh S; Kolekar, Sanjay S; Han, Sung H; Anuse, Mansing A

    2010-05-15

    Synergistic liquid-liquid extractive spectrophotometric determination of gold(III) using 1-(2',4'-dinitro aminophenyl)-4,4,6-trimethyl-1,4-dihydro pyrimidine-2-thiol [2',4'-dinitro APTPT] has been described. Equal volumes (5cm(3)) of the 2',4'-dinitro APTPT (0.02molL(-1)) in the presence of pyridine (0.5molL(-1)) form an orange-red coloured ternary complex with gold(III) of molar ratio 1:1:1 at pH 1.8-2.4 with 5min of shaking. The absorbance of coloured organic layer in 1,2-dichloroethane is measured spectrophotometrically at 445nm against reagent blank. A pronounced synergism has been observed by the binary mixture of 2',4'-dinitro APTPT and pyridine, which shows that the enhancement in the absorbance is observed in the presence of pyridine by the adduct formation in the organic phase. Beer's law was obeyed in the concentration range 2.5-20.0microgmL(-1), with molar absorptivity and Sandell's sensitivity values of 8.7x10(3)dm(3)mol(-1)cm(-1) and 0.023microgcm(-2) respectively. A repetition of the method was checked by finding relative standard deviation (R.S.D.) (n=10) which was 0.17%. The composition of the gold(III)-2',4'-dinitro APTPT-pyridine adduct was established by slope analysis, molar ratio and Job's method. The ternary complex was stable for more than 48h. The influence of various factors such as pH, 2',4'-dinitro APTPT concentration, solvent and pyridine on the degree of complexation has been established. A number of foreign ions tested for their interferences and use of suitable masking agents wherever necessary are tabulated, which show that selectivity of the method has been enhanced. The method is successfully employed for the determination of gold(III) in binary, synthetic mixtures and ayurvedic samples. The reliability of the method is assured by inter-comparison of experimental values, using an atomic absorption spectrometer. PMID:20298898

  1. 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

  2. Structural, spectroscopic and magnetic properties of [Cu(1-meim)4].2(PF6)

    NASA Astrophysics Data System (ADS)

    Yıldırım, Ilkay; Karabulut, Bünyamin

    2016-03-01

    [Cu(1-meim)4].2(PF6) (1-meim: 1-methylimidazole) complex has been synthesized and characterized by EPR, FT-IR, and XRD techniques. The Cu(II) complex crystallizes in the monoclinic system with the space group P21/c. EPR spectrum of [Cu(1-meim)4].2(PF6) powder has been studied at room temperature. The spin Hamiltonian parameters (g and hyperfine values) have been calculated. The results indicate the axial symmetry around the paramagnetic Cu2+ center. 2 2 The ground state wave function of Cu2+ ion has been constructed. The unpaired electron spends most of its time in dx2-y2 orbital.

  3. Cyclization of substitued 2-(2-fluorophenylazo)azines to azino[1,2-c]benzo[d][1,2,4]triazinium derivatives

    PubMed Central

    Jankowiak, Aleksandra; Obijalska, Emilia

    2013-01-01

    Summary Light-induced cyclization of several substituted 2-(2-fluorophenylazo)azines in the presence of Ca2+ ions to the corresponding triazinium derivatives is investigated experimentally and computationally. The azo derivatives of 4-methylpyridine 4 undergo facile cyclization to the corresponding triazinium 1, and the rate of cyclization increases with increasing number of fluorine atoms at the benzene ring. No triazinium ions were obtained from azo derivatives of 4-cyanopyridine, pyrazine and pyrimidine, presumably due to their instability under the reaction conditions. The experimental results and mechanism are discussed with the aid of DFT computational results. PMID:24062855

  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. 75 FR 23572 - Airworthiness Directives; Airbus Model A300 B2-1C, B2-203, B2K-3C, B4-103, B4-203, B4-2C...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2010-05-04

    ... CONTACT: Dan Rodina, Aerospace Engineer, International Branch, ANM-116, Transport Airplane Directorate... (75 FR 11428, March 11, 2010), for certain Airbus Model A300 B2-1C, B2-203, B2K-3C, B4-103, B4-203, B4... total flight \\1\\ '' has been corrected to read ''>17,500 total flight cycles \\1\\.'' (The word...

  6. A facile and regioselective synthesis of 1,4-disubstituted 1,2,3-triazoles using click chemistry

    EPA Science Inventory

    The reaction of α-tosyloxy ketones, sodium azide and terminal alkynes in presence of copper(I) in aqueous polyethylene glycol afforded regioselectively 1,4-disubstituted 1,2,3-triazoles in good yield at ambient temperature. The one-pot exclusive formation of 1,4-disubstituted 1,2...

  7. Synthesis of Indeno[1',2':4,5]imidazo[1,2-a]pyridin-11-ones and Chromeno[4',3':4,5]imidazo[1,2-a]pyridin-6-ones through Palladium-Catalyzed Cascade Reactions of 2-(2-Bromophenyl)imidazo[1,2-a]pyridines.

    PubMed

    Zhang, Ju; Zhang, Xinying; Fan, Xuesen

    2016-04-15

    A novel and efficient synthesis of 11H-indeno[1',2':4,5]imidazo[1,2-a]pyridin-11-one, a hybrid structure of indenone with imidazo[1,2-a]pyridine, from the reaction of 2-(2-bromophenyl)imidazo[1,2-a]pyridine with carbon monoxide through palladium-catalyzed CO insertion and C-H bond activation, has been developed. Intriguingly, under similar conditions but in the presence of Cu(OAc)2, the reaction selectively afforded 6H-chromeno[4',3':4,5]imidazo[1,2-a]pyridin-6-one, a hybrid structure of chromenone with imidazo[1,2-a]pyridine, via a more sophisticated cascade process including acetoxylation, deacetylation, CO insertion, and C-H bond activation. PMID:26980482

  8. 4-tert-Butyl-pyridinium chloride-4,4'-(propane-2,2-di-yl)bis-(2,6-di-methyl-phenol)-toluene (2/2/1).

    PubMed

    Nielson, Alastair J; Waters, Joyce M

    2014-04-01

    In the title solvated salt, C9H14N(+)·Cl(-)·C19H24O2·0.5C7H7, two mol-ecules of 4,4'-(propane-2,2-di-yl)bis-(2,6-di-methyl-phenol) are linked via O-H⋯Cl hydrogen bonds to two chloride ions, each of which is also engaged in N-H⋯Cl hydrogen bonding to a 4-tert-butyl-pyridinium cation, giving a cyclic hydrogen-bonded entity centred at 1/2, 1/2, 1/2. The toluene solvent mol-ecule resides in the lattice and resides on an inversion centre; the disorder of the methyl group requires it to have a site-occupancy factor of 0.5. No crystal packing channels are observed. PMID:24826127

  9. 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

  10. Antifungal Effect of Novel 2-Bromo-2-Chloro-2-(4-Chlorophenylsulfonyl)-1-Phenylethanone against Candida Strains

    PubMed Central

    Staniszewska, Monika; Bondaryk, Małgorzata; Wieczorek, Magdalena; Estrada-Mata, Eine; Mora-Montes, Héctor M.; Ochal, Zbigniew

    2016-01-01

    We investigated the antifungal activity of novel a 2-bromo-2-chloro-2-(4-chlorophenylsulfonyl)-1-phenylethanone (compound 4). The synthesis of compound 4 was commenced from sodium 4-chlorobenzene sulfinate and the final product was obtained by treatment of α-chloro-β-keto-sulfone with sodium hypobromite. The sensitivity of 63 clinical isolates belonging to the most relevant Candida species toward compound 4 using the method M27-A3 was evaluated. We observed among most of the clinical strains of C. albicans MIC ranging from 0.00195 to 0.0078 μg/mL. Compound 4 at 32 μg/mL exhibited fungicidal activity against nine Candida strains tested using the MFC assay. Compound 4 displayed anti-Candida activity (with clear endpoint) against 22% of clinical strains of Candida. Under compound 4, Candida susceptibility and tolerance, namely paradoxical effect (PG), was found for only two clinical isolates (C. glabrata and C. parapsilosis) and reference strain 14053 using both M27-A3 and MFC method. We found that compound 4 does not induce toxicity in vivo against larvae of Galleria mellonella (≥97% survival) and it displays reduced toxicity on mammalian cells in vitro (< CC20 at 64 μg/mL). Furthermore, XTT assay denoted clear metabolic activity of sessile cells in the presence of compound 4. Thus, the effect of compound 4 on formed C. albicans biofilms was minimal. Moreover, strain 90028 exhibited no defects in hyphal growth on Caco-2 monolayer under compound 4 influence at MIC = 16 μg/mL. The MIC values of compound 4 against C. albicans 90028, in medium with sorbitol did not suggest that compound 4 acts by inhibiting fungal cell wall synthesis. Our findings with compound 4 suggest a general strategy for antifungal agent development that might be useful in limiting the emergence of resistance in Candida strains. PMID:27610100

  11. Antifungal Effect of Novel 2-Bromo-2-Chloro-2-(4-Chlorophenylsulfonyl)-1-Phenylethanone against Candida Strains.

    PubMed

    Staniszewska, Monika; Bondaryk, Małgorzata; Wieczorek, Magdalena; Estrada-Mata, Eine; Mora-Montes, Héctor M; Ochal, Zbigniew

    2016-01-01

    We investigated the antifungal activity of novel a 2-bromo-2-chloro-2-(4-chlorophenylsulfonyl)-1-phenylethanone (compound 4). The synthesis of compound 4 was commenced from sodium 4-chlorobenzene sulfinate and the final product was obtained by treatment of α-chloro-β-keto-sulfone with sodium hypobromite. The sensitivity of 63 clinical isolates belonging to the most relevant Candida species toward compound 4 using the method M27-A3 was evaluated. We observed among most of the clinical strains of C. albicans MIC ranging from 0.00195 to 0.0078 μg/mL. Compound 4 at 32 μg/mL exhibited fungicidal activity against nine Candida strains tested using the MFC assay. Compound 4 displayed anti-Candida activity (with clear endpoint) against 22% of clinical strains of Candida. Under compound 4, Candida susceptibility and tolerance, namely paradoxical effect (PG), was found for only two clinical isolates (C. glabrata and C. parapsilosis) and reference strain 14053 using both M27-A3 and MFC method. We found that compound 4 does not induce toxicity in vivo against larvae of Galleria mellonella (≥97% survival) and it displays reduced toxicity on mammalian cells in vitro (< CC20 at 64 μg/mL). Furthermore, XTT assay denoted clear metabolic activity of sessile cells in the presence of compound 4. Thus, the effect of compound 4 on formed C. albicans biofilms was minimal. Moreover, strain 90028 exhibited no defects in hyphal growth on Caco-2 monolayer under compound 4 influence at MIC = 16 μg/mL. The MIC values of compound 4 against C. albicans 90028, in medium with sorbitol did not suggest that compound 4 acts by inhibiting fungal cell wall synthesis. Our findings with compound 4 suggest a general strategy for antifungal agent development that might be useful in limiting the emergence of resistance in Candida strains. PMID:27610100

  12. The v4 = 1 and v4 = 2 rovibrational levels of PF3 revisited: New solutions for old topics

    NASA Astrophysics Data System (ADS)

    Ceausu-Velcescu, Adina; Pracna, Petr; Breidung, Jürgen; Thiel, Walter; Badaoui, Mohamed

    2015-10-01

    The high-resolution infrared spectra of trifluorophosphine (PF3) were reinvestigated in the ν4 fundamental region near 350 cm-1, and around 690 cm-1, with the aim to provide a necessary reassignment of the 2±2 sublevel of the v4 = 2 overtone level. The present paper reports on the first complete study of both sublevels of v4 = 2 (of A1 and E symmetry, corresponding to l4 = 0 and ±2, respectively), through the high-resolution analysis of the overtone 2 ν40 band and the 2 ν4±2 - ν4±1 hot band. The assignments of the latter were corrected and extended, spanning the rotational states J ⩽ 82 and -80 ⩽ K″ · ΔK ⩽ 48. These new infrared assignments in the v4 = 2 state were combined with accurate infrared, radiofrequency, centimeter-, millimeter- and submillimeter-wave data of the v4 = 1 level (Thiessen et al., 2000), together with rotational data in the ground vibrational state (Cotti et al., 1995), in a simultaneous fit. The existence of resonance crossings due to a Δk = ±1, Δl = ∓2 l-type resonance in the v4 = 1 state, which generated perturbation-allowed transitions, provided independent values of the C4 and Cζ4 constants. Combining these rotational transitions with the wavenumbers of the ν4 fundamental band enabled us to determine accurately the C0 axial ground state constant. Moreover, the assignment of a few, very weak rRK transitions in the 2 ν4-2 overtone band and their inclusion in the global least-squares fit allowed also the first accurate experimental determination of DK0. The obtained results are (in cm-1): C0 = 0.159970241(29) and DK0 =1.80457(49) × 10-7. Quadratic, cubic, and semidiagonal quartic force fields of PF3 have been calculated at the CCSD(T) level of theory employing a variety of large correlation-consistent basis sets. These force fields have been used to evaluate spectroscopic constants which are generally found to be in very good agreement with experiment. The present best estimate of the re structure of PF3 based on

  13. Formation of 1,4-dioxo-2-butene-derived adducts of 2'-deoxyadenosine and 2'-deoxycytidine in oxidized DNA.

    PubMed

    Chen, Bingzi; Vu, Choua C; Byrns, Michael C; Dedon, Peter C; Peterson, Lisa A

    2006-08-01

    Oxidation of deoxyribose in DNA produces a variety of electrophilic residues that are capable of reacting with nucleobases to form adducts such as M(1)dG, the pyrimidopurinone adduct of dG. We now report that deoxyribose oxidation in DNA leads to the formation of oxadiazabicyclo(3.3.0)octaimine adducts of dC and dA. We previously demonstrated that these adducts arise in reactions of nucleosides and DNA with trans-1,4-dioxo-2-butene, the beta-elimination product of the 2-phosphoryl-1,4-dioxobutane residue arising from 5'-oxidation of deoxyribose in DNA, and with cis-1,4-dioxo-2-butene, a metabolite of furan. Treatment of DNA with enediyne antibiotics capable of oxidizing the 5'-position of deoxyribose (calicheamicin and neocarzinostatin) led to a concentration-dependent formation of oxadiazabicyclo(3.3.0)octaimine adducts of dC and dA, while the antibiotic bleomycin, which is capable of performing only 4-oxidation of deoxyribose, did not give rise to the adducts. The nonspecific DNA oxidant, gamma-radiation, also produced the adducts that represented approximately 0.1% of the 2-phosphoryl-1,4-dioxobutane residues formed during the irradiation. These results suggest that the oxadiazabicyclo(3.3.0)octaimine adducts of dC and dA could represent endogenous DNA lesions arising from oxidative stresses that also give rise to other DNA adducts. PMID:16918236

  14. (2E)-3-(4-Fluoro­phen­yl)-1-[5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]prop-2-en-1-one1

    PubMed Central

    Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T.

    2013-01-01

    With respect to the triazole ring in the title compound, C19H16FN3O, the p-tolyl ring is inclined [dihedral angle = 51.79 (11)°], whereas the chalcone residue is almost coplanar [O—C—C—N and C—C—C—C torsion angles = −178.71 (19) and 178.42 (18)°, respectively]. The conformation about the C=C bond [1.328 (3) Å] is E, and the triazole methyl group and the carbonyl O atom are syn. In the crystal, centrosymmetrically related mol­ecules are connected by π–π inter­actions between the triazole and p-tolyl rings [centroid–centroid distance = 3.6599 (12) Å] and these are linked into a three-dimensional architecture by C—H⋯N and C—H⋯π inter­actions. PMID:23723805

  15. 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

  16. 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...

  17. Design, synthesis and biological evaluation of N-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-1,3-diphenyl-1H-pyrazole-4-carboxamides as CDK1/Cdc2 inhibitors.

    PubMed

    Ganga Reddy, V; Srinivasa Reddy, T; Lakshma Nayak, V; Prasad, Budaganaboyina; Reddy, Adiyala Praveen; Ravikumar, A; Taj, Shaik; Kamal, Ahmed

    2016-10-21

    A series of new (N-((1-benzyl-1H-1,2,3-triazol-4-yl)methyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide derivatives (8-35) were designed, synthesized and evaluated as CDK1/Cdc2 inhibitors. Biological evaluation assays indicated that compounds 16 and 27 showed the most potent growth inhibitory activity against human cancer cell lines (MIAPaCa-2, MCF-7 and HeLa) with GI50 values ranging from 0.13 to 0.7 μM, compared with the positive control nocodazole (0.81-0.95 μM). Flow cytometric analysis revealed that these compounds induce cell cycle arrest in the G2/M phase and Western blot analysis suggested that compound treatment resulted in reduction of CDK1 expression levels in MCF-7 cell line. Moreover, the apoptosis inducing effect of the compounds was studied using Hoechst staining, Rhodamine 123 staining (MMP), carboxy-DCFDA staining (ROS), Annexin V-FITC assay. Based on these studies, two compounds 16 and 27 have been identified as promising new molecules that have the potential to be developed as leads. PMID:27344493

  18. Practical and Efficient Synthesis of α-Aminophosphonic Acids Containing 1,2,3,4-Tetrahydroquinoline or 1,2,3,4-Tetrahydroisoquinoline Heterocycles.

    PubMed

    Ordóñez, Mario; Arizpe, Alicia; Sayago, Fracisco J; Jiménez, Ana I; Cativiela, Carlos

    2016-01-01

    We report here a practical and efficient synthesis of α-aminophosphonic acid incorporated into 1,2,3,4-tetrahydroquinoline and 1,2,3,4-tetrahydroisoquinoline heterocycles, which could be considered to be conformationally constrained analogues of pipecolic acid. The principal contribution of this synthesis is the introduction of the phosphonate group in the N-acyliminium ion intermediates, obtained from activation of the quinoline and isoquinoline heterocycles or from the appropriate δ-lactam with benzyl chloroformate. Finally, the hydrolysis of phosphonate moiety with simultaneous cleavage of the carbamate afforded the target compounds. PMID:27589713

  19. Mössbauer spectroscopy monitoring the spin transition of a FeII 1D chain with a fluorinated 4-R-1,2,4-triazole

    NASA Astrophysics Data System (ADS)

    Railliet, Antoine P.; Naik, Anil D.; Rotaru, Aurelian; Garcia, Yann

    2014-04-01

    The spin transition properties of [Fe(fletrz)3](BF4)22H2O are described. Fletrz (4-(2'-fluoroethyl)-4H-1,2,4-triazole) is a novel fluorine substituted 1,2,4-triazole ligand which forms 1D chain upon self-assembly with FeII ions. This coordination polymer exhibits reversible abrupt thermochromic spin transition that has been probed by SQUID magnetometry, variable temperature 57Fe Mossbauer spectroscopy (77-300 K) and differential scanning calorimetry (100-300 K).

  20. 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

  1. Hydrogen consentration meter utilizing a diffusion tube composed of 2 1/4 C r

    DOEpatents

    Roy, Prodyot; Sandusky, David W.; Hartle, Robert T.

    1979-01-01

    A diffusion tube hydrogen meter for improving the sensitivity and response time for the measurement of hydrogen in liquid sodium. The improved hydrogen meter has a composite membrane composed of pure nickel sleeve fitted, for example, over a 2 1/4 Cr-1 Mo steel or niobium diffusion tube. Since the hydrogen permeation rate through 2 1/4 Cr-1 Mo steels is a factor of four higher than pure nickel, and the permeation rate of hydrogen through niobium is two orders of magnitude greater than the 2 1/4 Cr-1 Mo steel, this results in a decrease in response time and an increase in the sensitivity.

  2. The salts of 4-(2,4,6-triphenylpyridinium-1-yl)-phenolate with selected sulfonic acids

    NASA Astrophysics Data System (ADS)

    Wojtas, Łukasz; Pitak, Mateusz; Milart, Piotr; Stadnicka, Katarzyna

    2004-06-01

    The crystals of two new salts containing 1-(4-hydroxyphenyl)-2,4,6-triphenyl-pyridinium cations and biphenyl-4-sulfonic or 4-aminobenzenesulfonic acid counterions were determined by X-ray diffraction. 4-(2,4,6-triphenylpyridinium-1-yl)-phenolate itself is interesting because of its large negative solvatochromic effect. The salts were obtained from ethanol solution with the following chemical composition: 2C 29H 21NO·2C 12H 10O 3S·C 2H 6O ( 2) and 3C 29H 21NO·3C 6H 7NO 3S·3C 2H 6O·H 2O ( 3) as found by crystal structure analysis. Both salts crystallize in monoclinic centrosymmetric space groups ( P2 1/ c and P2 1/ n, respectively). The hydroxyl group of the cation serves in these structures as a donor for strong hydrogen bond. Symmetrically independent molecules form hydrogen bonds with different acceptors. In this work, some important aspects of the studied structures are discussed: an antiparralel arrangement of the molecules, relationships between various molecular geometrical parameters and acceptor/donor behaviour of the phenolate O -/OH substituent in different crystal (solvent) environments.

  3. 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

  4. 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

  5. Synthesis, antifungal activities and molecular docking studies of novel 2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl dithiocarbamates.

    PubMed

    Zou, Yan; Yu, Shichong; Li, Renwu; Zhao, Qingjie; Li, Xiang; Wu, Maocheng; Huang, Ting; Chai, Xiaoxun; Hu, Honggang; Wu, Qiuye

    2014-03-01

    A series of 2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl dithiocarbamates as new analogs of fluconazole were synthesized and their antifungal activities were evaluated. Among these compounds, 2a-f and 3a-q exhibited higher activities than fluconazole against nearly all fungi tested except Aspergillus fumigatus. Noticeably, the in vitro biological activities of 2b, 3a, 3c, 3h-k, and 3o-q against Candida species were much better than those of fluconazole and ketoconazole. Also, 2a-d, 3a-d, 3e-f, 3h-k, 3p and 3q showed higher activities against A. fumi than fluconazole. Computational docking experiments indicated that the inhibition of CYP51 involved a coordination bond with iron of the heme group, the hydrophilic H-bonding region, the hydrophobic region, and the narrow hydrophobic cleft. PMID:24487187

  6. Synthesis of 8-Phenylphenalenones: 2-Hydroxy-8-(4-hydroxyphenyl)-1H-phenalen-1-one from Eichhornia crassipes.

    PubMed

    Ospina, Felipe; Hidalgo, William; Cano, Marisol; Schneider, Bernd; Otálvaro, Felipe

    2016-02-01

    2-Hydroxy-8-(4-hydroxyphenyl)-1H-phenalen-1-one (1), the first reported 8-phenylphenalenone from the roots of Eichhornia crassipes (water hyacinth), was synthesized starting from 2-methoxynaphthalene in 11 steps and with an overall yield of 2%. A cascade Friedel-Crafts/Michael annulation reaction between acryloyl chloride and 2-methoxynaphthalene afforded 9-methoxyperinaphthanone that, after transformation to 9-methoxy-2-(4-methoxyphenyl)-1H-phenalen-1-one by means of standard Suzuki-Miyaura methodology, was subjected to a reductive carbonyl transposition to afford 8-(4-methoxyphenyl)perinaphthanone. Dehydrogenation, epoxidation, and demethylation of the latter afforded 1. PMID:26741281

  7. Magnetic excitations from an S = 1/2 antiferromagnetic tetramer system Cu2 PO 4OH

    NASA Astrophysics Data System (ADS)

    Matsuda, M.; Abernathy, D. L.; Totsuka, K.; Belik, A. A.

    2011-03-01

    Cu 2 PO4 OH is a candidate material for the S = 1/2 diamond-shaped antiferromagnetic tetramer system. The magnetic susceptibility shows a spin-gap behavior and the exchange interaction J was estimated to be 138 K. Since there have not been so many experimental studies in the spin tetramer systems, it is important to clarify the magnetism in this compound. We have performed inelastic neutron scattering experiments on a powder sample of Cu 2 PO4 OH on a chopper neutron spectrometer ARCS installed at SNS at ORNL in order to study the magnetic excitations from the tetramer spin system. We have clearly observed two magnetic excitations at ~ 12 and ~ 20 meV, whose widths in energy are broader than the instrumental resolution. It was found that the energy levels cannot be explained with the simple antiferromagnetic tetramer model with only nearest-neighbor interaction. We will discuss the results including further-neighbor interactions. A. A. Belik et al., Inorg. Chem. 46, 8684 (2007).

  8. Synthesis and Anticonvulsant Activity of N-(Substituted)-1-methyl-2,4-dioxo-1,2-dihydroquinazoline-3(4H)-carboxamides.

    PubMed

    Deepakumari, Hemavathi N; Jayanna, Bidarur K; Prashanth, Maralekere K; Revanasiddappa, Hosakere D; Veeresh, Bantal

    2016-07-01

    A series of new N-(substituted)-1-methyl-2,4-dioxo-1,2-dihydroquinazoline-3(4H)-carboxamides were designed, synthesized, and evaluated for their anticonvulsant activity. Most of the synthesized compounds exhibited potent anticonvulsant activities in the maximal electroshock (MES) and pentylenetetrazol (PTZ) test. The most promising compound 4c showed significant anticonvulsant activity with a protective index value of 3.58. The compounds 4a-c were also found to have encouraging anticonvulsant activity in the MES and PTZ screen when compared with the standard drugs, valproate and methaqualone. The same compounds were found to exhibit advanced anticonvulsant activity as well as lower neurotoxicity than the reference drugs. PMID:27231098

  9. N,N′-Bis(pyridin-2-yl)benzene-1,4-diamine–quinoxaline (2/1)

    PubMed Central

    Wicher, Barbara; Gdaniec, Maria

    2011-01-01

    The asymmetric unit of the title compound, 2C16H14N4·C8H6N2, consits of one mol­ecule of N,N′-bis­(pyridin-2-yl)benzene-1,4-diamine (PDAB) and one half-mol­ecule of quinoxaline (QX) that is located around an inversion centre and disordered over two overlapping positions. The PDAB mol­ecule adopts a non-planar conformation with an E configuration at the two partially double exo C N bonds of the 2-pyridyl­amine units. In the crystal, these self-complementary units are N—H⋯N hydrogen bonded via a cyclic R 2 2(8) motif, creating tapes of PDAB mol­ecules extending along [010]. Inversion-related tapes are arranged into pairs through π–π stacking inter­actions between the benzene rings [centroid–centroid distance = 3.818 (1) Å] and the two symmetry-independent pyridine groups [centroid–centroid distance = 3.760 (1) Å]. The QX mol­ecules are enclosed in a cavity formed between six PDAB tapes. PMID:22199763

  10. ATF4 deficiency protects hepatocytes from oxidative stress via inhibiting CYP2E1 expression

    PubMed Central

    Wang, Chunxia; Li, Houkai; Meng, Qingshu; Du, Ying; Xiao, Fei; Zhang, Qian; Yu, Junjie; Li, Kai; Chen, Shanghai; Huang, Zhiying; Liu, Bin; Guo, Feifan

    2014-01-01

    Activating transcription factor (ATF) 4 is involved in the regulation of oxidative stress in fibroblasts and neurons. The role of ATF4 in hepatocytes, however, is unknown. The aim of this study was to investigate the role of ATF4 in hepatocytes in oxidative stress under a high-fat diet (HFD). Here, we showed that palmitate-stimulated reactive oxygen species (ROS) production and triglyceride (TG) accumulation is blocked by ATF4 deficiency in primary hepatocytes. Consistently, HFD-induced oxidative stress, TG accumulation and expression of cytochrome P450, family 2, subfamily, polypeptide 1 (CYP2E1) are also blocked by knocking down ATF4 expression in the mouse liver. This suggests that ATF4 might regulate oxidative stress viaCYP2E1 under an HFD. In addition, we observed that expression of CYP2E1 is indirectly regulated by ATF4 in a cAMP-responsive element binding protein (CREB)-dependent manner, which can directly activate the CYP2E1 promoter activity. Notably, ATF4-stimulated ROS production is inhibited in vivo by treatment with diallyl sulphide, a selective CYP2E1 inhibitor. Finally, we showed that ATF4 expression in the liver is responsible for the protective effects against HFD-induced CYP2E1 expression, oxidative stress, and TG accumulation. Taken together, these observations suggest that ATF4 is a novel regulator of oxidative stress as well as accumulation of TG in response to HFD. PMID:24373582

  11. Brg1 Is Required for Cdx2-Mediated Repression of Oct4 Expression in Mouse Blastocysts

    PubMed Central

    Wang, Kai; Sengupta, Satyaki; Magnani, Luca; Wilson, Catherine A.; Henry, R. William; Knott, Jason G.

    2010-01-01

    During blastocyst formation the segregation of the inner cell mass (ICM) and trophectoderm is governed by the mutually antagonistic effects of the transcription factors Oct4 and Cdx2. Evidence indicates that suppression of Oct4 expression in the trophectoderm is mediated by Cdx2. Nonetheless, the underlying epigenetic modifiers required for Cdx2-dependent repression of Oct4 are largely unknown. Here we show that the chromatin remodeling protein Brg1 is required for Cdx2-mediated repression of Oct4 expression in mouse blastocysts. By employing a combination of RNA interference (RNAi) and gene expression analysis we found that both Brg1 Knockdown (KD) and Cdx2 KD blastocysts exhibit widespread expression of Oct4 in the trophectoderm. Interestingly, in Brg1 KD blastocysts and Cdx2 KD blastocysts, the expression of Cdx2 and Brg1 is unchanged, respectively. To address whether Brg1 cooperates with Cdx2 to repress Oct4 transcription in the developing trophectoderm, we utilized preimplantation embryos, trophoblast stem (TS) cells and Cdx2-inducible embryonic stem (ES) cells as model systems. We found that: (1) combined knockdown (KD) of Brg1 and Cdx2 levels in blastocysts resulted in increased levels of Oct4 transcripts compared to KD of Brg1 or Cdx2 alone, (2) endogenous Brg1 co-immunoprecipitated with Cdx2 in TS cell extracts, (3) in blastocysts Brg1 and Cdx2 co-localize in trophectoderm nuclei and (4) in Cdx2-induced ES cells Brg1 and Cdx2 are recruited to the Oct4 promoter. Lastly, to determine how Brg1 may induce epigenetic silencing of the Oct4 gene, we evaluated CpG methylation at the Oct4 promoter in the trophectoderm of Brg1 KD blastocysts. This analysis revealed that Brg1-dependent repression of Oct4 expression is independent of DNA methylation at the blastocyst stage. In toto, these results demonstrate that Brg1 cooperates with Cdx2 to repress Oct4 expression in the developing trophectoderm to ensure normal development. PMID:20485553

  12. Comparative spectroscopic and DFT calculations of binary and ternary complexes derived from 4-allyl-1-(2-hydroxybenzoyl) thiosemicarbazide (L1) and 2,2‧-dipyridyl

    NASA Astrophysics Data System (ADS)

    Mlahi, Mossad R.; Azhari, Shaker J.; El-Asmy, Ahmed A.; Mostafa, Mohsen M.

    2015-01-01

    Five metal complexes derived the reactions of 4-allyl-1-(2-hydroxybenzoyl) thiosemicarbazide (L1) with MX2 (M = Co2+, Cu2+ and Zn2+ ions; X = Cl- in case of Co2+ and Cu2+ ions and Cl- and Ac- in case of Zn2+ ion) in EtOH were synthesized and characterized. The results suggested that the binary and ternary complexes have the general formulae, [Cu(L1-2H)(EtOH)], [Co(L1-2H)(H2O)2]ṡH2O and [Zn(L1-2H) (H2O)1/2]ṡ½EtOH, [Cu2(dipy)(L1-2H)(OH)2(H2O)], [Co(dipy)(L1-2H)]ṡ4H2O and [Zn(dipy)(L1-2H)]. The binary and ternary complexes were characterized by elemental analyses, molar conductivities, spectral (IR, UV-vis; 1H NMR, mass), thermal (TGA, DTG) and magnetic moments measurements. The mode of chelation is suggested using spectral data. The existence of OH group in the ternary complexes is confirmed from the results of IR, mass and 1H NMR spectra. All the geometries of the ligands and the complexes are confirmed using DFT method from DMOL3. The biological activity for the L1 and two metal complexes were tested against DNA.

  13. Synthesis, spectroscopic characterization, calculational studies and in vitro antitumoral activity of 4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5(4H)-one

    NASA Astrophysics Data System (ADS)

    Süleymanoğlu, Nevin; Ustabaş, Reşat; Alpaslan, Yelda Bingöl; Ünver, Yasemin; Turan, Mustafa; Sancak, Kemal

    2011-03-01

    4-(3-(1H-imidazol-1-yl)propyl)-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5(4H)-one (IPTT), C 13H 15N 5OS, was synthesized and characterized by 13C NMR, 1H NMR, IR and single-crystal X-ray diffraction. The structure of IPTT is stabilized by three intermolecular hydrogen bonds and by intermolecular C sbnd H⋯ π interaction. The compound IPTT was modelled by using DFT method. Calculations of vibrational frequencies, gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts of IPTT in the ground state, total electronic charge density map and frontier molecular orbitals were performed at B3LYP/6-31 G(d) level of theory were carried out by using DFT method with 6-31 G(d) basis set. The structural parameters obtained by geometry optimization, the theoretical vibrational frequencies and chemical shift values are in good agreement with experimental ones. FT-IR, NMR and X-ray analytical results of IPTT show that the compound exists as keto form, that was supported by DFT calculations. In addition, in vitro studies showed hopeful antitumoral activity of the title IPTT compound.

  14. Emissions in potassium vapour under 4S{sub 1/2}-7S{sub 1/2} two-photon nsec excitation

    SciTech Connect

    Pentaris, D.; Chatzikyriakos, G.; Armyras, A.; Efthimiopoulos, T.

    2010-11-10

    The two-photon excitation of 4S{sub 1/2}-7S{sub 1/2} transition of potassium atoms is studied. Several coherent emissions and processes are possible, such as parametric four-wave (PFWM), parametric six-wave (PSWM) mixing and competition with the stimulated hyper Raman (SHRS) and the amplified spontaneous emission (ASE). The radiations at the transitions 6P{sub 3/2,1/2}-4S{sub 1/2}, 6S{sub 1/2}-4P{sub 3/2,1/2} and 5P{sub 3/2,1/2}-4S{sub 1/2} are emitted only in the forward direction (indicating a parametric process), while the radiation at the transition 4P{sub 3/2,1/2}-4S{sub 1/2} is emitted in the forward and in the backward direction, indicating an ASE process.

  15. Chiral Bicyclic Bridgehead Phosphoramidite (Briphos) Ligands for Asymmetric Rhodium-Catalyzed 1,2- and 1,4-Addition.

    PubMed

    Lee, Ansoo; Kim, Hyunwoo

    2016-05-01

    A complementary solution for Rh-catalyzed enantioselective 1,2- and 1,4-arylation with two structurally related chiral ligands is reported. A chiral bicyclic bridgehead phosphoramidite (briphos) ligand derived from 1-aminoindane was efficient for the 1,2-arylation of N-sulfonyl imines, while that derived from 1,2,3,4-tetrahydro-1-naphthylamine was efficient for 1,4-arylation of α,β-unsaturated cyclic ketones. For α,β-unsaturated N-tosyl ketimines, the briphos derived from 1-aminoindane was found to selectively provide γ,γ-diaryl N-tosyl enamines with high yields and stereoselectivities. PMID:27075859

  16. Synthesis of 1,2,4-triazolines and triazoles utilizing oxazolones.

    PubMed

    Saleem, Rahman Shah Zaib; Tepe, Jetze J

    2010-06-18

    We describe herein a convenient method for the synthesis of 1,2,4-triazolines using oxazolones and azodicarboxylates. Subsequent treatment of these 1,2,4-triazolines with NaOH provides efficient access to the corresponding triazoles. PMID:20481587

  17. 47 CFR 25.136 - Licensing provisions for user transceivers in the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile...

    Code of Federal Regulations, 2013 CFR

    2013-10-01

    ... Footnote 5.353A in 47 CFR 2.106 and the priority and real-time preemption requirements imposed by Footnote... the 1.6/2.4 GHz, 1.5/1.6 GHz, and 2 GHz Mobile-Satellite Services. 25.136 Section 25.136 Telecommunication FEDERAL COMMUNICATIONS COMMISSION (CONTINUED) COMMON CARRIER SERVICES SATELLITE...

  18. 2,6-Diphenylthiazolo[3,2-b][1,2,4]triazoles as telomeric G-quadruplex stabilizers.

    PubMed

    El Bakali, Jamal; Klupsch, Frédérique; Guédin, Aurore; Brassart, Bertrand; Fontaine, Gaëlle; Farce, Amaury; Roussel, Pascal; Houssin, Raymond; Bernier, Jean-Luc; Chavatte, Philippe; Mergny, Jean-Louis; Riou, Jean-François; Hénichart, Jean-Pierre

    2009-07-01

    The design and synthesis of 2,6-diphenylthiazolo[3,2-b][1,2,4]triazoles characterized by a large aromatic building block bearing cationic side chains are reported. These molecules are evaluated as telomeric G-quadruplex stabilizers and for their selectivity towards duplex DNA by competition experiments. Two compounds (14a, 19) were found active with high selectivity for telomeric G-quadruplex over duplex DNA. PMID:19473838

  19. 1,1'-Diethyl-4,4'-bipyridine-1,1'-diium bis(1,1,3,3-tetracyano-2-ethoxypropenide): multiple C-H...N hydrogen bonds form a complex sheet structure.

    PubMed

    Setifi, Zouaoui; Lehchili, Fouzia; Setifi, Fatima; Beghidja, Adel; Ng, Seik Weng; Glidewell, Christopher

    2014-03-01

    In the title salt, C14H18N2(2+) · 2C9H5N4O(-), the 1,1'-diethyl-4,4'-bipyridine-1,1'-diium dication lies across a centre of inversion in the space group P21/c. In the 1,1,3,3-tetracyano-2-ethoxypropenide anion, the two independent -C(CN)2 units are rotated, in conrotatory fashion, out of the plane of the central propenide unit, making dihedral angles with the central unit of 16.0(2) and 23.0(2)°. The ionic components are linked by C-H...N hydrogen bonds to form a complex sheet structure, within which each cation acts as a sixfold donor of hydrogen bonds and each anion acts as a threefold acceptor of hydrogen bonds. PMID:24594730

  20. Hydrogenous Zintl phase Ba3Si4Hx (x = 1-2): transforming Si4 "butterfly" anions into tetrahedral moieties.

    PubMed

    Kranak, Verina F; Benson, Daryn E; Wollmann, Lukas; Mesgar, Milad; Shafeie, Samrand; Grins, Jekabs; Häussermann, Ulrich

    2015-02-01

    The hydride Ba(3)Si(4)H(x) (x = 1-2) was prepared by sintering the Zintl phase Ba(3)Si(4), which contains Si(4)(6-) butterfly-shaped polyanions, in a hydrogen atmosphere at pressures of 10-20 bar and temperatures of around 300 °C. Initial structural analysis using powder neutron and X-ray diffraction data suggested that Ba(3)Si(4)H(x) adopts the Ba(3)Ge(4)C(2) type [space group I4/mcm (No. 140), a ≈ 8.44 Å, c ≈ 11.95 Å, Z = 8] where Ba atoms form a three-dimensional array of corner-condensed octahedra, which are centered by H atoms. Tetrahedron-shaped Si(4) polyanions complete a perovskite-like arrangement. Thus, hydride formation is accompanied by oxidation of the butterfly polyanion, but the model with the composition Ba(3)Si(4)H is not charge-balanced. First-principles computations revealed an alternative structural scenario for Ba(3)Si(4)H(x), which is based on filling pyramidal Ba5 interstices in Ba(3)Si(4). The limiting composition is x = 2 [space group P4(2)/mmm (No. 136), a ≈ 8.4066 Å, c ≈ 12.9186 Å, Z = 8], and for x > 1, Si atoms also adopt tetrahedron-shaped polyanions. Transmission electron microscopy investigations showed that Ba(3)Si(4)H(x) is heavily disordered in the c direction. Most plausible is to assume that Ba(3)Si(4)H(x) has a variable H content (x = 1-2) and corresponds to a random intergrowth of P- and I-type structure blocks. In either form, Ba(3)Si(4)H(x) is classified as an interstitial hydride. Polyanionic hydrides in which H is covalently attached to Si remain elusive. PMID:25247666

  1. Synthesis and structure of spiro[2-(2-methylphenyl)-4H-1,3-benzoxazine-4,2′-adamantane

    SciTech Connect

    Osyanin, V. A. Ivleva, E. A.; Rybakov, V. B.; Klimochkin, Yu. N.

    2015-01-15

    Synthesis and an X-ray diffraction study of spiro[2-(2-methylphenyl)-4H-1,3-benzoxazine-4,2′-adamantane] C{sub 24}H{sub 25}NO are performed: monoclinic crystal system, space group P2{sub 1}/c, a = 13.9424(3) Å, b = 7.56554(17) Å, c = 17.0155(3) Å, β = 99.6457(18)°, Z = 4, V = 1769.45(6) Å{sup 3}. ρ{sub calcd} = 1.244 g/cm{sup 3}, R = 0.0339 [T = 100(2) K]. The oxazine ring of the molecule adopts the boat conformation. The bond lengths and angles are standard for this class of compounds.

  2. Synthesis of Naphtho[1',2':4,5]imidazo[1,2-a]pyridines and Imidazo[5,1,2-cd]indolizines Through Pd-Catalyzed Cycloaromatization of 2-Phenylimidazo[1,2-a]pyridines with Alkynes.

    PubMed

    Li, Peiyuan; Zhang, Xinying; Fan, Xuesen

    2015-08-01

    In this paper, palladium-catalyzed oxidative cycloaromatization of 2-phenylimidazo[1,2-a]pyridine (PIP) with internal alkyne is studied. From this reaction, two classes of fused N-heterocycle, naphtho[1',2':4,5]imidazo[1,2-a]pyridine (NIP) and imidazo[5,1,2-cd]indolizine (IID), were formed through dehydrogenative coupling featured with cleavage of the C-H bonds located on different moiety of the PIP substrates. Moreover, when 5-methyl-2-phenylimidazo [1,2-a]pyridine or 2-mesitylimidazo[1,2-a]pyridine was used, either NIP or IID could be obtained as an exclusive product with good efficiency. Intriguingly, Pd(II) showed different action mode in promoting this reaction compared with Rh(III) and led to the formation of NIP with reversed regio-selectivity for the reaction of asymmetrical alkyne. PMID:26168267

  3. Enhanced electrochemical performance of LiNi0.5Mn1.5O4 cathode using an electrolyte with 3-(1,1,2,2-tetrafluoroethoxy)-1,1,2,2-tetrafluoropropane

    NASA Astrophysics Data System (ADS)

    Luo, Ying; Lu, Taolin; Zhang, Yixiao; Yan, Liqin; Xie, Jingying; Mao, Samuel S.

    2016-08-01

    A new electrolyte based on fluorinated 3-(1,1,2,2-tetrafluoroethoxy)-1,1,2,2-tetrafluoropropane (F-EPE) solvent is studied in LiNi0.5Mn1.5O4/Li cells. The electrochemical stability of the electrolyte with 10% F-EPE is carried out by linear sweep voltammetry and electrochemical floating test. These results indicate that the electrolyte with F-EPE has an oxidation potential of more than 5.2 V vs. Li+/Li, which is higher than that without F-EPE and enlarges the oxidative window of electrolyte. A thin and uniform SEI layer is formed on the surface of LiNi0.5Mn1.5O4 cathode by using electrolyte with F-EPE, leads to an improvement in the electrochemical performance, validated by charge-discharge tests, EIS, SEM, TEM, and XPS analysis.

  4. DETAIL OF STEEL CASTINGS/CONNECTORS FOR SPANS 1, 2, 4 AND ...

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

    DETAIL OF STEEL CASTINGS/CONNECTORS FOR SPANS 1, 2, 4 AND 5, APALACHICOLA RIVER BRIDGE, SHEET 5508-1 - Apalachicola River Bridge, State Route 20 spanning the Apalachicola River, Blountstown, Calhoun County, FL

  5. Deprotonation of N-phenacyl- and N-acetonyl-4-cyanopyridinium halides with 1,4-diazabicyclo[2,2,2]octane

    NASA Astrophysics Data System (ADS)

    Szafran, M.; Szwajca, A.; Łęska, B.; Schroeder, G.; Dega-Szafran, Z.

    2002-12-01

    In N-phenacyl- and N-acetonyl-4-cyanopyridinium halides ( 1a· Br and 1b· Cl) the N +CH 2 hydrogens are replaced by deuterium in D 2O or CH 3OD solutions, similarly as in β-diketones, proving a prototropic equilibrium 12. The rate constants have been measured for deprotonation of 1a· Br and 1b· Cl with 1,4-diazabicyclo[2,2,2]octane (DABCO) in solutions. UV, FTIR, 1H and 13C NMR spectra are consistent with the ylide structure of the deprotonated species. N-phenacyl-4-cyanopyridinium ylide ( 3a) is relatively stable in the solid state and unstable in solutions. The observed parallel changes in Δ S≠ and the time of disappearance of the ylide absorption band suggest that solvation is responsible for the ylide stability. The UV-Vis spectra of 1a· Br and 1b· Cl with DABCO show solvent dependent isosbestic points, which suggest that the decomposition reactions of ylides are very probably uniform. The PM3 and B3LYP calculations were carried out to investigate the structures of the cations, ylides and their complexes with ammonia and DABCO. Ylides are formed by abstraction of hydroxy proton from enol form ( 2) via complex 8.

  6. Absorption of 2,4-Dichlorophenoxyacetic Acid and 3-(p-Chlorophenyl)-1, 1-dimethylurea (Monuron) by Barley Roots 1

    PubMed Central

    Donaldson, T. W.; Bayer, D. E.; Leonard, O. A.

    1973-01-01

    Absorption from culture solution of the herbicides 2, 4-dichlorophenoxyacetic acid (2, 4-D) and 3-(p-chlorophenyl)-1, 1-dimethylurea (Monuron) by excised barley (Hordeum vulgare L.) roots was studied to determine whether absorption was due to an active or a passive mechanism. Herbicide absorption was followed at low temperature, under anaerobic conditions, and in the presence of metabolic inhibitors and compounds of structure similar to that of the herbicide. Total absorption was divided into two phases, exchangeable and nonexchangeable herbicide, by washing the roots for 1 hour following absorption. Absorption of both exchangeable and non-exchangeable 2, 4-D appeared to depend on a supply of metabolic energy which suggests that an active mechanism may be involved. A possible conclusion is that 2, 4-D is absorbed by roots by an adsorption mechanism and that energy is required to maintain the integrity of the absorbing surfaces of the cell. In contrast, absorption of Monuron was independent of an energy supply. It is concluded that the bulk of the Monuron absorbed was taken up passively by diffusion. PMID:16658621

  7. Thermodynamic behaviour of bistable NH +-N hydrogen bonds in monosalts of 1,4-diazabicyclo[2.2.2]octane

    NASA Astrophysics Data System (ADS)

    Szafrański, Marek; Katrusiak, Andrzej

    2000-02-01

    Proton dynamics in NH +-N hydrogen bonds is characterized by high-pressure dielectric and calorimetric studies of ferroelectric/paraelectric phase transitions in perchlorate and tetrafluoroborate mono-salts of 1,4-diazabicyclo[2.2.2]octane (DABCO), [C 6H 13N 2] +·ClO 4- and [C 6H 13N 2] +·BF 4-. The p- T phase diagrams of these ferroelectrics have been determined and described. The positive pressure dependences of Tc testify to the strong coupling of the ionic dynamics with the proton disordering in the NH +-N hydrogen bonds. Close isostructurality of the crystals provides a unique opportunity for analysing the proton disordering at varied crystal environments.

  8. Synthesis and fluorescence properties of 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazol derivatives and their terbium complexes.

    PubMed

    Zhang, Wu; Chai, Yuchao; Li, Kangyun; Chen, Yanwen; Yan, Dong; Guo, Dongcai

    2014-12-01

    Eight novel 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazol derivatives have been designed and synthesized, and their corresponding Tb(3+) complexes were also prepared successfully. The fluorescence properties and fluorescence quantum yields of the target complexes were investigated, the results showed that the ligands were an efficient sensitizer for Tb(3+) luminescence, and the target complexes exhibited characteristic fluorescence emissions of Tb(3+) ion. The fluorescence intensity of the complex substituted by chlorine was stronger than that of other complexes. The substituents' nature has a great effect upon the electrochemical properties of the target complexes. The results showed that the introduction of the electron-withdrawing groups tended to decrease the oxidation potential and highest occupied molecular orbital energy levels of the target Tb(3+) complexes; however, introduction of the electron-donating groups can increase the corresponding complexes' oxidation potential and highest occupied molecular orbital energy levels. PMID:24846775

  9. Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate

    NASA Astrophysics Data System (ADS)

    Suresh, D. M.; Amalanathan, M.; Hubert Joe, I.; Bena Jothy, V.; Diao, Yun-Peng

    2014-09-01

    The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule.

  10. 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...

  11. Paddlewheel 1,2,4-diazaphospholide distibines with the shortest antimony-antimony single bonds.

    PubMed

    Zhao, Minggang; Wang, Lixia; Zhang, Xiang; Zheng, Wenjun

    2016-07-14

    One-electron reduction of SbCl3 with the non-innocent 1,2,4-diazaphospholide anion [3,5-R2dp](-) produced straightforwardly three unprecedented paddlewheel distibines [L2(Sb-Sb)L2] (L = η(1),η(1)-3,5-R2dp, R = tBu (4), iPr (5α, 5β), or Cy (6)) with very short Sb-Sb bond lengths (2.6691(8)-2.7451(8) Å). The novel structures were rationalized by DFT calculations. PMID:27295111

  12. Synthesis of 2-azaspiro[4.4]nonan-1-ones via phosphine-catalysed [3+2]-cycloadditions

    SciTech Connect

    Yong, Sarah R.; Williams, Morwenna C.; Pyne, Stephen G.; Ung, Alison T.; Skelton, Brian W.; White, Allan H.; Turner, Peter

    2008-10-03

    The phosphine-catalyzed [3+2]-cycloaddition of the 2-methylene {gamma}-lactams 4 and 5 and the acrylate 6 with the ylides derived from the ethyl ester, the amide or the chiral camphor sultam derivative of 2-butynoic acid (7a-c) give directly, or indirectly after reductive cyclization, spiro-heterocyclic products. The acid 32 underwent Curtius rearrangement and then acid hydrolysis to give two novel spiro-cyclic ketones, 41 and 42.

  13. 4-Substituted 2-Hydroxyisoquinoline-1,3(2H,4H)-diones as a Novel Class of HIV-1 Integrase Inhibitors.

    PubMed

    Billamboz, Muriel; Suchaud, Virginie; Bailly, Fabrice; Lion, Cedric; Demeulemeester, Jonas; Calmels, Christina; Andréola, Marie-Line; Christ, Frauke; Debyser, Zeger; Cotelle, Philippe

    2013-07-11

    A series of 2-hydroxy-1,3-dioxoisoquinoline-4-carboxamides featuring an N-hydroxyimide chelating functionality was evaluated for their inhibitory properties against human immunodeficiency virus type 1 integrase (HIV-1 IN). Several derivatives displayed low nanomolar IC50 values comparable to that of the clinically used raltegravir. A marked effect of one compound on both primary IN-catalyzed reactions, strand transfer (ST), and 3' processing (3'-P), emphasizes a novel IN inhibition mechanism establishing it as a potential new generation IN inhibitor. Substitution of the 2-hydroxyisoquinoline-1,3-dione scaffold at position 4 by carboxamido chains was beneficial for antiviral activity since reproducible low micromolar anti-HIV activities were obtained for the first time within this scaffold. PMID:24900718

  14. 4-Substituted 2-Hydroxyisoquinoline-1,3(2H,4H)-diones as a Novel Class of HIV-1 Integrase Inhibitors

    PubMed Central

    2013-01-01

    A series of 2-hydroxy-1,3-dioxoisoquinoline-4-carboxamides featuring an N-hydroxyimide chelating functionality was evaluated for their inhibitory properties against human immunodeficiency virus type 1 integrase (HIV-1 IN). Several derivatives displayed low nanomolar IC50 values comparable to that of the clinically used raltegravir. A marked effect of one compound on both primary IN-catalyzed reactions, strand transfer (ST), and 3′ processing (3′-P), emphasizes a novel IN inhibition mechanism establishing it as a potential new generation IN inhibitor. Substitution of the 2-hydroxyisoquinoline-1,3-dione scaffold at position 4 by carboxamido chains was beneficial for antiviral activity since reproducible low micromolar anti-HIV activities were obtained for the first time within this scaffold. PMID:24900718

  15. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, Alexander R.; Pagoria, Philip F.; Schmidt, Robert D.

    1996-01-01

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,-trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0.degree. and 50.degree. C. for between about 0.1 and 24 hr, a trinitroaromatic compound of structure V: ##STR1## wherein X, Y, and Z are each independently selected from --H, or --NH.sub.2, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB of 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide. in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulphoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  16. Synthesis and crystal structure of 2-debenzoyl and 4-deacetyl 1-deoxybaccatin VI derivatives

    NASA Astrophysics Data System (ADS)

    Lin, Hai-Xia; Jiang, Yi-; Chen, Jian-Min; Chen, Jian-Kuan; Chen, Min-Qin

    2005-03-01

    Two novel 4-deacetyl and 2,4-deacyl 1-deoxybaccatin VI derivatives were prepared from 1-deoxybaccatin VI. Their structures were elucidated using extensive spectroscopic techniques (IR, 1HNMR, DEPT, COSY, HMQC and MS). In addition, the conformations for these compounds were obtained by X-ray diffraction methods. Comparisons to 1-deoxybaccatin VI and paclitaxel identify relative differences principally in the cyclohexenyl ring (A ring). Conformational analysis showed that removal of 4-acetyl or 2,4-diacyl moiety has a decisive influence on the conformation of the A ring.

  17. Biodegradation of ddt (1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane) by the white rot fungus phanerochaete chrysosporium

    SciTech Connect

    Bumpus, J.A.; Aust, S.D.

    1987-01-01

    Extensive biodegradation of 1,1,1-trichloro-2,2bis(4-chlorophenyl)ethane (DDT) by the white rot fungus Phanerochaete chrysosporium was demonstrated by disappearance and mineralization of (14C) DDT in nutrient nitrogen-deficient cultures. Mass balance studies demonstrated the formation of polar and water-soluble metabolites during degradation. Hexane-extractable metabolites identified by gas chromatography-mass spectrometry included 1,1-dichloro-2,2-bis(4-chlorophenyl)ethane(DDD), 2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol (dicofol), 2,2-dichloro-1,1-bis(4-chlorophenyl) ethanol (FW-152), and 4,4'-dichlorobenzophenone (DBP). DDD was the first metabolite observed; it appeared after 3 days of incubation and disappeared from culture upon continued incubation. This, as well as the fact that ((14)C) dicofol was mineralized, demonstrates that intermediates formed during DDT degradation are also metabolized. These results demonstrate that the pathway for DDT degradation in P. chrysosporium is clearly different from the major pathway proposed for microbial or environmental degradation of DDT. Like P. chrysosporium ME-446 and BKM-F-1767, the white rot fungi Pleurotus ostreatus, Phellinus weirii, and Polyporus versicolor also mineralized DDT.

  18. 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.

  19. 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.

  20. Reconstitution of CO2 Regulation of SLAC1 Anion Channel and Function of CO2-Permeable PIP2;1 Aquaporin as CARBONIC ANHYDRASE4 Interactor.

    PubMed

    Wang, Cun; Hu, Honghong; Qin, Xue; Zeise, Brian; Xu, Danyun; Rappel, Wouter-Jan; Boron, Walter F; Schroeder, Julian I

    2016-02-01

    Dark respiration causes an increase in leaf CO2 concentration (Ci), and the continuing increases in atmospheric [CO2] further increases Ci. Elevated leaf CO2 concentration causes stomatal pores to close. Here, we demonstrate that high intracellular CO2/HCO3 (-) enhances currents mediated by the Arabidopsis thaliana guard cell S-type anion channel SLAC1 upon coexpression of any one of the Arabidopsis protein kinases OST1, CPK6, or CPK23 in Xenopus laevis oocytes. Split-ubiquitin screening identified the PIP2;1 aquaporin as an interactor of the βCA4 carbonic anhydrase, which was confirmed in split luciferase, bimolecular fluorescence complementation, and coimmunoprecipitation experiments. PIP2;1 exhibited CO2 permeability. Mutation of PIP2;1 in planta alone was insufficient to impair CO2- and abscisic acid-induced stomatal closing, likely due to redundancy. Interestingly, coexpression of βCA4 and PIP2;1 with OST1-SLAC1 or CPK6/23-SLAC1 in oocytes enabled extracellular CO2 enhancement of SLAC1 anion channel activity. An inactive PIP2;1 point mutation was identified that abrogated water and CO2 permeability and extracellular CO2 regulation of SLAC1 activity. These findings identify the CO2-permeable PIP2;1 as key interactor of βCA4 and demonstrate functional reconstitution of extracellular CO2 signaling to ion channel regulation upon coexpression of PIP2;1, βCA4, SLAC1, and protein kinases. These data further implicate SLAC1 as a bicarbonate-responsive protein contributing to CO2 regulation of S-type anion channels. PMID:26764375

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

    Code of Federal Regulations, 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......

  2. Crystal structures of three co-crystals of 1,2-bis­(pyridin-4-yl)ethane with 4-alk­oxy­benzoic acids: 4-eth­oxy­benzoic acid–1,2-bis­(pyridin-4-yl)ethane (2/1), 4-n-propoxybenzoic acid–1,2-bis(pyridin-4-yl)ethane (2/1) and 4-n-but­oxy­benzoic acid–1,2-bis­(pyridin-4-yl)ethane (2/1)

    PubMed Central

    Tabuchi, Yohei; Gotoh, Kazuma; Ishida, Hiroyuki

    2015-01-01

    The crystal structures of three hydrogen-bonded co-crystals of 4-alk­oxy­benzoic acid–1,2-bis­(pyridin-4-yl)ethane (2/1), namely, 2C9H10O3·C12H12N2, (I), 2C10H12O3·C12H12N2, (II), and 2C11H14O3·C12H12N2, (III), have been determined at 93, 290 and 93 K, respectively. In (I), the asymmetric unit consists of one 4-eth­oxy­benzoic acid mol­ecule and one half-mol­ecule of 1,2-bis­(pyridin-4-yl)ethane, which lies on an inversion centre. In (II) and (III), the asymmetric units each comprise two crystallographically independent 4-alk­oxy­benzoic acid mol­ecules and one 1,2-bis­(pyridin-4-yl)ethane mol­ecule. In each crystal, the two components are linked by O—H⋯N hydrogen bonds, forming a linear hydrogen-bonded 2:1unit of the acid and the base. Similar to the structure of 2:1 unit of (I), the units of (II) and (III) adopt nearly pseudo-inversion symmetry. The 2:1 units of (I), (II) and (III) are linked via C—H⋯O hydrogen bonds, forming tape structures. PMID:26594506

  3. STABILITY OF HEMOGLOBIN AND ALBUMIN ADDUCTS OF NAPHTHALENE OXIDE, 1,2-NAPHTHOQUINONE, AND 1,4-NAPHTHOQUINONE

    EPA Science Inventory

    Naphthalene is an important industrial chemical, which has recently been shown to cause tumors of the respiratory tract in rodents. It is thought that one or more reactive metabolites of naphthalene, namely, naphthalene-1,2-oxide (NPO), 1,2-naphthoquinone (1,2-NPQ), and 1,4-na...

  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, 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,...

  5. 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,...

  6. Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane.

    PubMed

    Wu, Qiong; Zhu, Weihua; Xiao, Heming

    2013-08-01

    The heats of formation (HOFs), energetic properties, and thermal stability of a series of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane derivatives with different substituents, different numbers of substituents, and different original chains are found by using the DFT-B3LYP method. The results show that -NO2 or -NH2 is an effective substituent for increasing the gas-phase HOFs of the title compounds, especially -NO2 group. As the numbers of substitutents increase, their HOFs enhance obviously. Increasing the length of original chain is helpful for improving their HOFs. The substitution of -NO2 is useful for enhancing their detonation performances and the effects of the length of original chains on detonation properties are coupled with those of the substituents. An analysis of the BDE of the weakest bonds indicates that the substitution of the -NH2 groups and replacing the -NO2 groups of N-NO2 by the -NH2 groups are favorable for improving their thermal stability, while the substitution of -NO2 and increasing the length of original chain decrease their thermal stability. Considering the detonation performance and thermal stability, seven compounds may be considered as the potential candidates of high energy density compounds. PMID:23559097

  7. 40 CFR 721.805 - Benzenamine, 4,4′-[1,3-phenylenebis(1-methylethyl idene)]bis[2,6-dimethyl-.

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ... workplace. Requirements as specified in § 721.63 (a)(1), (a)(3), (a)(4), (a)(5)(iv) through (a)(5)(xv), (a)(6)(i), (a)(6)(ii), (b) (concentration set at 0.1 percent), and (c). (ii) Hazard communication... subject to reporting. (1) The chemical substance benzenamine, 4,4′- bis[2,6-dimethyl- (CAS Registry...

  8. 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

  9. 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

  10. 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.

  11. Vicarious nucleophilic substitution to prepare 1,3-diamino-2,4,6-trinitrobenzene or 1,3,5-triamino-2,4,6-trinitrobenzene

    DOEpatents

    Mitchell, A.R.; Pagoria, P.F.; Schmidt, R.D.

    1996-10-29

    The present invention relates to a process to produce 1,3-diamino-2,4,6-trinitrobenzene (DATB) or 1,3,5-triamino-2,4,6,trinitrobenzene (TATB) by: (a) reacting at ambient pressure and a temperature of between about 0 and 50 C for between about 0.1 and 24 hr, a trinitroaromatic compound of the structure shown within where X, Y, and Z are each independently selected from --H, or --NH{sub 2}, with the proviso that at least 1 or 2 of X, Y, and Z are hydrogen, with an amount effective to produce DATB or TATB, or 1,1,1-trialkylhydrazinium halide wherein alkyl is selected from methyl, ethyl, propyl or butyl and halide is selected from chloride, bromide or iodide, in the presence of a strong base selected from sodium butoxide, potassium butoxide, potassium propoxide, sodium propoxide, sodium ethoxide, potassium ethoxide, sodium methoxide, potassium methoxide, and combinations thereof; in a solvent selected from the group consisting of methanol, ethanol, propanol, butanol, dimethylsulfoxide, N-methylpyrrolidone, hexamethylphosphoramide, dimethylformide, dimethylacetamide and mixtures thereof, provided that when alcohols are present primarily DATB and picramide is formed; and (b) isolating the DATB or TATB produced. DATB and TATB are useful specialty explosives. TATB is also used for the preparation of benzenehexamine, a starting material for the synthesis of novel materials (optical imaging devices, liquid crystals, ferromagnetic compounds).

  12. 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

  13. Formal [4+2] cycloaddition of di-tert-butyl 2-ethoxycyclobutane-1,1-dicarboxylate with ketones or aldehydes and tandem lactonization.

    PubMed

    Okado, Ryohei; Nowaki, Aya; Matsuo, Jun-Ichi; Ishibashi, Hiroyuki

    2012-01-01

    A catalytic amount of tin(IV) chloride catalyzed formal [4+2] cycloaddition reaction of di-tert-butyl 2-ethoxycyclobutane-1,1-carboxylate with ketones or aldehydes to give diethyl 6-ethoxydihydro-2H-pyran-3,3(4H)-dicarboxylates, whereas two equivalents of trimethylsilyl triflate promoted tandem [4+2] cycloaddition and lactonization to afford 3-oxo-2,6-dioxabicyclo[2.2.2]octane-4-carboxylate esters. PMID:22223370

  14. 40 CFR 721.6160 - Piperazinone, 1,1′,1″-[1,3,5- triazine-2,4,6-triyltris[(cyclohexylimino)-2,1-ethanediyl

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    .... Requirements as specified in § 721.80(q). (b) Specific requirements. The provisions of subpart A of this part... workplace. Requirements as specified in § 721.63 (a)(4), (a)(5)(iv) through (vii), (a)(6)(i), (b... § 721.72 (a), (b), (c), (d) (e) (concentration set at 1.0 percent), (f), (g)(1)(iv), (g)(1)(vi),...

  15. 40 CFR 721.6160 - Piperazinone, 1,1′,1″-[1,3,5- triazine-2,4,6-triyltris[(cyclohexylimino)-2,1-ethanediyl

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    .... Requirements as specified in § 721.80(q). (b) Specific requirements. The provisions of subpart A of this part... workplace. Requirements as specified in § 721.63 (a)(4), (a)(5)(iv) through (vii), (a)(6)(i), (b... § 721.72 (a), (b), (c), (d) (e) (concentration set at 1.0 percent), (f), (g)(1)(iv), (g)(1)(vi),...

  16. 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

  17. 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

  18. Mixed ligand coordination polymer based on 5-nitroisophthalic acid and 1-(4-nitrophenyl)-1,2,4-triazole: Synthesis, characterization, magnetic and photocatalytic properties

    NASA Astrophysics Data System (ADS)

    Li, Le; Ju, Wen-Wen; Tao, Jian-Qing; Xin, Rong; Wang, Jun; Xu, Xiao-Juan

    2015-09-01

    A new Cu(II) coordination polymer, namely, [Cu(NPT)2(NO2-BDC)]n (1) (NO2-H2BDC = 5-nitro-1,3-benzenedicarboxylic acid, NPT = 4-(4-nitrophenyl)-1,2,4-triazole) has been synthesized under hydrothermal condition and characterized by elemental analysis, and single-crystal X-ray diffraction. Single-crystal X-ray diffraction study reveals that complex 1 features one-dimensional chain structure. The magnetic studies reveal that the antiferromagnetic interactions exist between the adjacent CuII ions. Moreover, complex 1 displays highly photocatalytic degradation activity for the degradation of rhodamine B, methylene blue and methyl orange.

  19. [Effects of N, N'-Di-(m-methylphenyi)-3, 6-dimethyl-1, 4-dihydro-1, 2, 4, 5-tetrazine-1, 4-dicarboamide on proliferation, apoptosis and differentiation of NB4 leukemia cells in vitro].

    PubMed

    Zhou, Yong-Lie; Lü, Ya-Ping; Hu, Wei-Xiao; Qiu, Lian-Nü; Wang, Wen-Song; Wu, Jian-Guo; Liu, Jian-Dong

    2006-10-01

    The purpose of this study was to explore the effect of N, N'-di-(m-methylphenyi)-3, 6-dimethyl-1, 4-dihydro-1, 2, 4, 5-tetrazine-1, 4-dicarboamide (ZGDHu-1) on proliferation, differentiation and apoptosis in NB4 human leukemia cell line and its possible mechanism. Different concentrations of ZGDHu-1 and the different time of cultivation were used to treat NB4 cells. The proliferation inhibition of NB4 cells was analysed by cell counting, alive cell count, MTT assay. Cell apoptosis was determined by cell morphology, DNA agarose gel electrophoresis, DNA content, Annexin-V/PI and Hoechst 33258 labeling method. The analysis of cell morphological change, expression of CD11b, CD13 and NBT reduction were performed to evaluate the differentiation of NB4 cells. The expressions of bcl-2, bax and phosphorylated p38MAPK or STAT3 were detected by flow cytometry. While the expression of hTERT mRNA in transcriptional level was measured by fluorescence quantitative RT-PCR. The results showed that ZGDHu-1 could inhibit NB4 cell proliferation viability within a certain range of treating time and does, IC(50) values at 48 and 72 hours were 450 ng/ml and 200 ng/ml respectively. A majority of NB4 cells were arrested in G(2/M) phase and a progressive decline of cells was seen in G(0/1). The NB4 cells apoptosis was confirmed by cell typical cell morphology, DNA fragments and sub-G(1) phase peak as well as Hoechst33258 and Annexin-V/PI labeling method with a time-dose-related manner. The morphology of NB4 cells cultured in the presence of 2 - 100 ng/ml ZGDHu-1 for three days was more mature with higher NBT positivity and expressions of CD11b and CD13 than those in control. The expression of phosphor-p38MAPK and bax was increased while phosphor-STAT3 and bcl-2 were unchanged by the treatment of ZGDHu-1. ZGDHu-1 could decrease the expression of hTERT-mRNA in a dose-dependent manner. It is concluded that ZGDHu-1 can inhibit proliferation, induce differentiation and apoptosis of NB4 cells

  20. 1,2,3-thiadiazole thioacetanilides. Part 2: Synthesis and biological evaluation of a new series of 2-{[4-(3,4-dichlorophenyl)-1,2,3-thiadiazol-5-yl]sulfanyl}acetanilides as HIV-1 inhibitors.

    PubMed

    Zhan, Peng; Liu, Xin-Yong; Li, Zhen-Yu; Fang, Zeng-Jun; Pannecouque, Christophe; De Clercq, Erik

    2010-07-01

    As part of our studies to discover new HIV-1 reverse transcriptase inhibitors, a series of 3,4-dichlorophenyl substituted 1,2,3-thiadiazole thioacetanilide (TTA=[(1,2,3-thiadiazole-5-yl)sulfanyl]acetanilide) derivatives were synthesized, and in vitro anti-HIV activity was evaluated. The results revealed that nearly half of the compounds show moderate-to-good inhibitory potency against HIV-1. In particular, compound 7f is highly potent, with an EC(50) value of 0.95+/-0.33 microM. The preliminary structure-activity relationship among the newly synthesized congeners is discussed. PMID:20658659

  1. 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.

  2. 4-(1,2-diarylbut-1-en-1-yl)isobutyranilide derivatives as inhibitors of topoisomerase II.

    PubMed

    Christodoulou, Michael S; Zarate, Mikel; Ricci, Francesca; Damia, Giovanna; Pieraccini, Stefano; Dapiaggi, Federico; Sironi, Maurizio; Lo Presti, Leonardo; García-Argáez, Aída Nelly; Dalla Via, Lisa; Passarella, Daniele

    2016-08-01

    The synthesis and biological evaluation of a new library of 4-(1,2-diarylbut-1-en-1-yl)isobutyranilides is described. The new compounds were found to be cytotoxic in the micromolar range in two human tumor cell lines, MCF-7 (mammary gland adenocarcinoma) and HeLa (cervix adenocarcinoma) and two human ovarian cancer cell lines (A2780 and OVCAR5). Detailed studies on the most active compound 6g show that it was able to induce apoptosis and suggest topoisomerase II as a possible intracellular target. The relevance of the interaction of the most active compound with topoisomerase II is demonstrated and supported by docking studies. PMID:27128175

  3. Molds for electroslag casting systems. [2-1/4 Cr-1 Mo steel, 9 Cr-1 Mo steel

    SciTech Connect

    Bhat, G.K.

    1985-07-01

    This report describes the basic types of molds used for the manufacture of electroslag castings. The report also provides guidelines for the design of such molds based on heat generation and heat transfer considerations pertaining to the electroslag casting process. The designs of the two-step and three-step molds used for the manufacture of electroslag castings of 2-1/4 Cr-1 Mo steel, 316 stainless steel and 9 Cr-1 Mo steel are provided as examples of cost effective mold construction using cooled copper liners for metal-slag containment. 5 refs., 12 figs.

  4. Electronic excitations of 1,4-disilyl-substituted 1,4-disilabicycloalkanes: a MS-CASPT2 study of the influence of cage size.

    PubMed

    Sandström, Niclas; Piqueras, Mari Carmen; Ottosson, Henrik; Crespo, Raül

    2007-04-12

    We present a multistate complete active space second-order perturbation theory computational study aimed to predict the low-lying electronic excitations of four compounds that can be viewed as two disilane units connected through alkane bridges in a bicyclic cage. The analysis has focused on 1,4-disilyl-1,4-disilabicyclo[2.2.1]heptane (1a), 1,4-bis(trimethylsilyl)-1,4-disilabicyclo[2.2.1]heptane (1b), 1,4-disilyl-1,4-disilabicyclo[2.1.1]hexane (2a), and 1,4-bis(trimethylsilyl)-1,4-disilabicyclo[2.1.1]hexane (2b). The aim has been to find out the nature of the lowest excitations with significant oscillator strengths and to investigate how the cage size affects the excitation energies and the strengths of the transitions. Two different substituents on the terminal silicon atoms (H and CH3) were used in order to investigate the end group effects. The calculations show that the lowest allowed excitations are of the same character as that found in disilanes but now red-shifted. As the cage size is reduced from a 1,4-disilabicyclo[2.2.1]heptane to a 1,4-disilabicyclo[2.1.1]hexane, the Si...Si through-space distance decreases from approximately 2.70 to 2.50 A and the lowest allowed transitions are red-shifted by up to 0.9 eV, indicating increased interaction between the two Si-Si bonds. The first ionization potential, which corresponds to ionization from the Si-Si sigma orbitals, is lower in 1b and 2b than in Si2Me6 by approximately 0.9 and 1.2 eV, respectively. Moreover, 1b and 2b, which have methyl substituents at the terminal Si atoms, have slightly lower excitation energies than the analogous species 1a and 2a. PMID:17388376

  5. MEN1 tumorigenesis in the pituitary and pancreatic islet requires Cdk4 but not Cdk2.

    PubMed

    Gillam, M P; Nimbalkar, D; Sun, L; Christov, K; Ray, D; Kaldis, P; Liu, X; Kiyokawa, H

    2015-02-12

    Recent studies suggest that physiological and tumorigenic proliferation of mammalian cells is controlled by multiple cyclin-dependent kinases (CDKs) largely in tissue-specific manners. We and others previously demonstrated that adult mice deficient for the Cyclin D partner CDK4 (Cdk4(-/-) mice) exhibit hypoplasia in the pituitary and pancreatic islet due to primary postnatal defects in proliferation. Intriguingly, those neuroendocrine tissues affected in Cdk4(-/-) mice are the primary targets of tumorigenesis in the syndrome of multiple endocrine neoplasia type-1 (MEN1). Mice with heterozygous disruption of the tumor suppressor Men1 gene (Men1(+/-)) develop tumors in the pituitary, pancreatic islets and other neuroendocrine tissues, which is analogous to humans with MEN1 mutations. To explore the genetic interactions between loss of Men1 and activation of CDKs, we examined the impact of Cdk4 or Cdk2 disruption on tumorigenesis in Men1(+/-) mice. A majority of Men1(+/-) mice with wild-type CDKs developed pituitary and islet tumors by 15 months of age. Strikingly, Men1(+/-); Cdk4(-/-) mice did not develop any tumors, and their islets and pituitaries remained hypoplastic with decreased proliferation. In contrast, Men1(+/-); Cdk2(-/-) mice showed pituitary and islet tumorigenesis comparable to those in Men1(+/-) mice. Pituitaries of Men1(+/-); Cdk4(-/-) mice showed no signs of loss of heterozygosity (LOH) in the Men1 locus, whereas tumors in Men1(+/-) mice and Men1(+/-); Cdk2(-/-) mice exhibited LOH. Consistently, CDK4 knockdown in INS-1 insulinoma cells inhibited glucose-stimulated cell cycle progression with a significant decrease in phosphorylation of retinoblastoma protein (RB) at specific sites including Ser780. CDK2 knockdown had minimum effects on RB phosphorylation and cell cycle progression. These data suggest that CDK4 is a critical downstream target of MEN1-dependent tumor suppression and is required for tumorigenic proliferation in the pituitary and

  6. Structural and optical properties of new organic crystal 1-[4-(methylsulfanyl) phenyl]-3-(2,4,5-trimethoxyphenyl) prop-2-en-1-One for optical limiting applications

    NASA Astrophysics Data System (ADS)

    Raghavendra, S.; Anil Kumar, K. V.; Chandra Shekhara Shetty, T.; Dharmaprakash, S. M.

    2014-09-01

    A new organic crystal belonging to chalcone family 1-[4-(methylsulfanyl) phenyl]-3-(2,4,5-trimethoxyphenyl) prop-2-en-1-One (4MSTP) with molecular formula C19H20O4S has been synthesized by Claisen Schimidt condensation method. 4MSTP was crystallized by slow evaporation technique using methanol solution at ambient temperature. Crystals of 4MSTP were characterized by Fourier transform infrared (FTIR) spectroscopy, NMR spectroscopy, single crystal and powder X-ray diffraction (XRD) technique, thermal analysis and UV-Vis spectroscopy. Nonlinear optical properties of 4MSTP crystals were investigated using Nd:YAG laser at 532 nm wavelength. The presence of functional groups were confirmed by FTIR and the structural elucidation was done using proton and carbon NMR spectral analysis. The X-ray diffraction peaks are indexed by the least square fit method. From the single crystal XRD study it is found that 4MSTP crystallizes in monoclinic system with a centro symmetric space group P21/c. The unit cell parameters of the crystal are: a = 19.2413(6) Å, b = 8.9504(3) Å, c = 10.3608(4) Å, α = 90°, β = 104.45°(2) and γ = 90°. Linear optical studies were carried out using UV visible spectral technique. The studies revealed that the 4MSTP crystals can be exploited for the nonlinear optical applications. TGA-DSC experiments indicated that the melting point of the material is 165.91 °C and the crystals showed absence of phase transition before melting point. Calculated excited state absorption (σex) is greater than the ground state absorption (σg) and thus the condition for Reverse Saturable Absorption (RSA) is achieved in 4MSTP. The open aperture Z-Scan curve showed minimum transmittance at the focus and hence 4MSTP crystals have maximum nonlinear absorption. The variation of nonlinear transmission with input intensity of laser showed that 4MSTP crystals can be used as an optical limiter.

  7. 3,1-Benzothiazines, 1,4-Benzodioxines and 1,4-Benzoxazines as Inhibitors of Matriptase-2: Outcome of a Focused Screening Approach

    PubMed Central

    Roydeva, Polya G.; Beckmann, Anna-Madeleine; Stirnberg, Marit; Cesar, Jožko; Kikelj, Danijel; Ilaš, Janez; Gütschow, Michael

    2016-01-01

    The liver enzyme matriptase-2 is a multi-domain, transmembrane serine protease with an extracellular, C-terminal catalytic domain. Synthetic low-molecular weight inhibitors of matriptase-2 have potential as therapeutics to treat iron overload syndromes, in particular in patients with β-thalassemia. A sub-library of 64 compounds was screened for matriptase-2 inhibition and several active compounds were identified. (S)-Ethyl 2-(benzyl(3-((4-carbamidoylphenoxy)methyl)-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amino)-2-oxoacetate ((S)-12) showed an IC50 value of less than 10 µM. Structure-activity relationships were discussed and proposals to design new matriptase-2 inhibitors were made. PMID:26771619

  8. 2,2-Dimethyl-5-[(2-nitro-anilino)methyl-idene]-1,3-dioxane-4,6-dione.

    PubMed

    He, Yu-Xin; Wu, Jin-Wei; Tong, Rong-Sheng; Shi, Jian-You

    2011-05-01

    The crystal of the title compound, C(13)H(12)N(2)O(6), contains a bifurcated intra-molecular hydrogen bond between the N-H group and one of the O atoms from both the nitro group and the dioxane-4,6-dione moiety. In addition, mol-ecules are linked by a series of inter-molecular C-H⋯O secondary inter-actions. The dihedral angles between the benzene ring and the nitro group and the conjugated part of the dioxane-4,6-dione moiety are 19.1 (2) and 17.89 (7)°, respectively. PMID:21754514

  9. Syntheses, crystal structures and luminescent properties of two new 1D d {sup 1} coordination polymers constructed from 2,2'-bibenzimidazole and 1,4-benzenedicarboxylate

    SciTech Connect

    Wen Lili; Li Yizhi; Dang Dongbin; Tian Zhengfang; Ni Zhaoping; Meng Qingjin . E-mail: mengqj@nju.edu.cn

    2005-11-15

    Two novel interesting d {sup 1} metal coordination polymers, [Zn(H{sub 2}bibzim)(BDC)] {sub n} (1) and [Cd(H{sub 2}bibzim)(BDC)] {sub n} (2) [H{sub 2}bibzim=2,2'-bibenzimidazole, BDC=1,4-benzenedicarboxylate] have been synthesized under solvothermal conditions and structurally characterized. Both 1 and 2 are constructed from infinite neutral zigzag-like one-dimensional (1D) chains. The {pi}-{pi} interactions and interchain hydrogen-bonding interactions further extend the 1D arrangement to generate a 3D supramolecular architecture for 1 and 2. Both complexes have high thermal stability and display strong blue fluorescent emissions in the solid state upon photo-excitation at 365 nm at room temperature. They are the first two examples that 2,2'-bibenzimidazole has been introduced into the d {sup 1} coordination polymeric framework.

  10. 40 CFR 721.7280 - 1,3-Propanediamine, N,N′-1,2-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine...

    Code of Federal Regulations, 2010 CFR

    2010-07-01

    ...-ethanediylbis-, polymer with 2,4,6-trichloro-1,3,5-triazine, reaction products with N-butyl-2,2,6,6-tetramethyl... AGENCY (CONTINUED) TOXIC SUBSTANCES CONTROL ACT SIGNIFICANT NEW USES OF CHEMICAL SUBSTANCES Significant New Uses for Specific Chemical Substances § 721.7280 1,3-Propanediamine,...

  11. BIODEGRADATION OF DDT [1,1,1-TRICHLORO-2,2-BIS(4- CHLOROPHENYL) ETHANE] BY THE WHITE ROT FUNGUS PHANEROCHAETE CHRYSOSPORIUM

    EPA Science Inventory

    Extensive biodegradation of 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane (DDT) by the white rot fungus Phanerochaete chrysosporium was demonstrated by disappearance and mineralization of [14C]DDT in nutrient nitrogen-deficient cultures. Mass balance studies demonstrated the form...

  12. BIODEGRADATION OF DDT [1,1,1-TRICHLORO-2,2-BIS)4-CHLOROPHENYL) ETHANE] BY THE WHITE ROT FUNGUS PHANEROCHAETE CHRYSOSPORIUM

    EPA Science Inventory

    Extensive biodegradation of 1,1,1-trichloro-2,2bis(4-chlorophenyl) ethane (DDT) by the white rot fungus Phanerochaete chrysosporium was demonstrated by disappearance and mineralization of [14C]DDT in nutrient nitrogen-deficient cultures. ass balance studies demonstrated the forma...

  13. Rydberg state photochemistry of 1,4-diazabicyclo(2. 2. 2)octane excited by 193- and 248-nm lasers

    SciTech Connect

    Lin, C.T.

    1987-05-21

    Linear and nonlinear photochemistries of 1,4-diazabicyclo(2.2.2)octane (DABCO) are investigated at room temperature by using ArF (193 nm) and KrF (248 nm) lasers. With an unfocused beam geometry, DABCO vapor displays a strong fluorescence when excited at 248 nm, but it shows no detectable emission with 193-nm excitation. The linear photochemistry quantum yield for DABCO is determined as phi/sub p/(248nm) approx. 0.1 and phi/sub p/(193 nm) approx. 0.3. The main stable photochemical products are analyzed as C/sub 2/H/sub 4/ and C/sub 2/H/sub 2/ for 248- and 193-nm excitation, respectively. When focused beam excitation is used, both ArF and KrF lasers dissociate DABCO molecules and give three strong radical emissions of CN*(B vector /sup 2/..sigma.. ..-->.. X vector /sup 2/ ..sigma../sup +/), CH*(A vector /sup 2/..delta.. ..-->.. X vector /sup 2/II), and C/sub 2/*(D vector /sup 3/II/sub g/ ..-->.. a vector /sup 3/II/sub u/). The time behavior, the laser power dependence, and the sample pressure dependence of these emissive radicals are examined. The possible mechanisms for the Rydberg state photochemistry of DABCO are discussed.

  14. 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

  15. Yin Yang 1 is associated with cancer stem cell transcription factors (SOX2, OCT4, BMI1) and clinical implication.

    PubMed

    Kaufhold, Samantha; Garbán, Hermes; Bonavida, Benjamin

    2016-01-01

    The transcription factor Yin Yang 1 (YY1) is frequently overexpressed in cancerous tissues compared to normal tissues and has regulatory roles in cell proliferation, cell viability, epithelial-mesenchymal transition, metastasis and drug/immune resistance. YY1 shares many properties with cancer stem cells (CSCs) that drive tumorigenesis, metastasis and drug resistance and are regulated by overexpression of certain transcription factors, including SOX2, OCT4 (POU5F1), BMI1 and NANOG. Based on these similarities, it was expected that YY1 expression would be associated with SOX2, OCT4, BMI1, and NANOG's expressions and activities. Data mining from the proteomic tissue-based datasets from the Human Protein Atlas were used for protein expression patterns of YY1 and the four CSC markers in 17 types of cancer, including both solid and hematological malignancies. A close association was revealed between the frequency of expressions of YY1 and SOX2 as well as SOX2 and OCT4 in all cancers analyzed. Two types of dynamics were identified based on the nature of their association, namely, inverse or direct, between YY1 and SOX2. These two dynamics define distinctive patterns of BMI1 and OCT4 expressions. The relationship between YY1 and SOX2 expressions as well as the expressions of BMI1 and OCT4 resulted in the classification of four groups of cancers with distinct molecular signatures: 1) Prostate, lung, cervical, endometrial, ovarian and glioma cancers (YY1(lo)SOX2(hi)BMI1(hi)OCT4(hi)) 2) Skin, testis and breast cancers (YY1(hi)SOX2(lo)BMI1(hi)OCT4(hi)) 3) Liver, stomach, renal, pancreatic and urothelial cancers (YY1(lo)SOX2(lo)BMI1(hi)OCT4(hi)) and 4) Colorectal cancer, lymphoma and melanoma (YY1(hi)SOX2(hi)BMI1(lo)OCT4(hi)). A regulatory loop is proposed consisting of the cross-talk between the NF-kB/PI3K/AKT pathways and the downstream inter-regulation of target gene products YY1, OCT4, SOX2 and BMI1. PMID:27225481

  16. 4,4′-Bipyridine–4-(p-toluene­sulfonamido)­benzoic acid (1/2)

    PubMed Central

    Huang, Miao-Ling

    2011-01-01

    In the title compound, C14H13NO4S·0.5C10H8N2, the two benzene rings are nearly perpendicular to each other [dihedral angle = 83.21 (10)°]. The bipyridine mol­ecule is centrosymmetric, the mid-point of the C—C bond linking the pyridine rings being located on an inversion center. Inter­molecular N—H⋯O and O—H⋯N hydrogen bonds and weak inter­molecular C—H⋯O hydrogen bonds are present in the crystal structure. PMID:22059045

  17. 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.

  18. 1-(4-tert-Butyl­benz­yl)pyrimidine-2,4(1H,3H)-dione

    PubMed Central

    Wang, Hong-Sheng; Li, Gong-Chun

    2012-01-01

    The asymmetric unit of the title compound, C15H18N2O2, contains two independent mol­ecules with essentially identical geometries and conformations. The dihedral angles between the benzene and pyrimidine rings in the two mol­ecules are 89.96 (11) and 73.91 (11)°. The six methyl groups are disordered over two sets of sites, with site occupancies of 0.545 (4):0.455 (4) and 0.542 (7):0.458 (7) in the two mol­ecules. The crystal structure is stabilized by N—H⋯O hydrogen bonds. PMID:22589917

  19. New highlights of the syntheses of pyrrolo[1,2-a]quinoxalin-4-ones

    PubMed Central

    Georgescu, Emilian; Nicolescu, Alina; Georgescu, Florentina; Teodorescu, Florina; Marinescu, Daniela; Macsim, Ana-Maria

    2014-01-01

    Summary The one-pot three-component reactions of 1-substituted benzimidazoles with ethyl bromoacetate and electron-deficient alkynes, in 1,2-epoxybutane, gave a variety of pyrrolo[1,2-a]quinoxalin-4-ones and pyrrolo[1,2-a]benzimidazoles. The influence of experimental conditions on the course of reaction was investigated. A novel synthetic pathway starting from benzimidazoles unsubstituted at the five membered ring, alkyl bromoacetates and non-symmetrical electron-deficient alkynes in the molar ratio of 1:2:1, in 1,2-epoxybutane at reflux temperature, led directly to pyrrolo[1,2-a]quinoxalin-4-ones in fair yield by an one-pot three-component reaction. PMID:25383108

  20. Synthesis and QSAR study of novel 6-chloro-3-(2-Arylmethylene-1-methylhydrazino)-1,4,2-benzodithiazine 1,1-dioxide derivatives with anticancer activity.

    PubMed

    Sławiński, Jarosław; Żołnowska, Beata; Brzozowski, Zdzisław; Kawiak, Anna; Belka, Mariusz; Bączek, Tomasz

    2015-01-01

    A series of new 6-chloro-3-(2-arylmethylene-1-methylhydrazino)-1,4,2-benzodithiazine 1,1-dioxide derivatives were effectively synthesized from N-methyl-N-(6-chloro-1,1-dioxo-1,4,2-benzodithiazin-3-yl)hydrazines. The intermediate compounds as well as the products, were evaluated for their cytotoxic effects toward three human cancer cell lines. All compounds shown moderate or weak cytotoxic effects against the tested cancer cell lines, but selective cytotoxic effects were observed. Compound 16 exhibited the most potent cytotoxic activity against the HeLa cell line, with an IC50 value of 10 µM, while 14 was the most active against the MCF-7 and HCT-116 cell lines, affording IC50 values of 15 µM and 16 µM, respectively. The structure-activity relationship was evaluated based on QSAR methodology. The QSAR MCF-7 model indicated that natural charge on carbon atom C13 and energy of highest occupied molecular orbital (HOMO) are highly involved in cytotoxic activity against MCF-7 cell line. The cytotoxic activity of compounds against HCT-116 cell line is dependent on natural charge on carbon atom C13 and electrostatic charge on nitrogen atom N10. The obtained QSAR models could provide guidelines for further development of novel anticancer agents. PMID:25834988