Month: April 2022

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Potent and Selective Nonpeptidic Inhibitors of Procollagen C-Proteinase, published in 2007-07-26, which mentions a compound: 438630-64-9, Name is 1H-Pyrazole-4-sulfonyl chloride, Molecular C3H3ClN2O2S, Computed Properties of C3H3ClN2O2S.

6-Cyclohexyl-N-hydroxy-3-(1,2,4-oxadiazol-5-yl)hexanamides were previously disclosed as inhibitors of procollagen C-proteinase (PCP) culminating in the identification of amide 1. The objective was to discover a second inhibitor that would have improved affinity for PCP and to optimize properties for transepidermal delivery (TED) to intact skin. Further investigation of this template identified a number of potent PCP inhibitors (IC50 values of 2-6 nM) with improved TED flux. Sulfonamide (I) had excellent PCP enzyme activity when measured with a peptide substrate (Ki 8.7 nM) or with the endogenous substrate procollagen (IC50 3.4 nM) and demonstrates excellent selectivity over MMPs involved in wound healing (>10 000-fold). In the fibroplasia model, I inhibited deposition of insoluble collagen by 76±2% at 10 μM and was very effective at penetrating human skin in vitro with a TED flux of 1.5 μg/cm2/h, which compares favorably with values for agents that are known to penetrate skin well in vivo. Based on this profile, I (UK-421,045) was selected as a candidate for further preclin. evaluation as a topically applied, dermal antiscarring agent.

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In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Efficient Discovery of Potent Anti-HIV Agents Targeting the Tyr181Cys Variant of HIV Reverse Transcriptase, published in 2011-10-05, which mentions a compound: 16588-26-4, Name is 3-Bromo-4-chloronitrobenzene, Molecular C6H3BrClNO2, Product Details of 16588-26-4.

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) that interfere with the replication of human immunodeficiency virus (HIV) are being pursued with guidance from mol. modeling including free-energy perturbation (FEP) calculations for protein-inhibitor binding affinities. The previously reported pyrimidinylphenylamine 1 (I) and its chloro analog 2 are potent anti-HIV agents; they inhibit replication of wild-type HIV-1 in infected human T-cells with EC50 values of 2 and 10 nM, resp. However, they show no activity against viral strains containing the Tyr181Cys (Y181C) mutation in HIV-RT. Modeling indicates that the problem is likely associated with extensive interaction between the dimethylallyloxy substituent and Tyr181. As an alternative, a phenoxy group is computed to be oriented in a manner diminishing the contact with Tyr181. However, this replacement leads to a roughly 1000-fold loss of activity for 3 (2.5 μM). The present report details the efficient, computationally driven evolution of 3 to novel NNRTIs with sub-10 nM potency toward both wild-type HIV-1 and Y181C-containing variants. The critical contributors were FEP substituent scans for the phenoxy and pyrimidine rings and recognition of potential benefits of addition of a cyanovinyl group to the phenoxy ring.

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The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 3-Bromo-4-chloronitrobenzene(SMILESS: BrC1=C(C=CC(=C1)[N+](=O)[O-])Cl,cas:16588-26-4) is researched.Formula: C7H7NO. The article 《L-(-)-Quebrachitol as a Ligand for Selective Copper(0)-Catalyzed N-Arylation of Nitrogen-Containing Heterocycles》 in relation to this compound, is published in Journal of Organic Chemistry. Let’s take a look at the latest research on this compound (cas:16588-26-4).

L-(-)-Quebrachitol (QCT) was found as a ligand of copper powder for selective N-arylation of nitrogen-containing heterocycles with aryl halides. Furthermore, another potential catalytic system (copper powder/QCT/t-BuOK) was successfully adapted to unactivated aryl chlorides.

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called C,C coordination mode in comparison with C,P coordination mode in six and seven pallada- and platinacycle complexes of phosphorous ylide; synthesis, X-ray and theoretical studies, published in 2020-08-15, which mentions a compound: 12080-32-9, mainly applied to coordination mode six seven palladacycle platinacycle complex phosphorus ylide; crystal structure mol optimized palladacycle platinacycle phosphorus ylide; six seven membered palladacycle platinacycle phosphorus ylide preparation energy, Application of 12080-32-9.

New sym. [p-CN-C6H4C(O)CH2PPh2(CH2)2PPh2CH2C(O)C6H4-p-CN]Br2(1) and unsym. [PPh2(CH2)2PPh2CH2C(O)C6H4-p-CN]Br (2) phosphonium salts were prepared by reacting Bis(diphenylphosphino)ethane (dppe) with p-CN-C6H4C(O)CH2Br in acetone, in 1:2 and 1:1 ratios, resp. Treatment of these salts with an appropriate alkali led to sym. p-CN-C6H4C(O)C(H)PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN (3) and unsym. PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN (4) ylides. The reaction of 3 and 4 with [MCl2(cod)] (M = Pd or Pt; cod = 1,5-cyclooctadiene) in 1:1 ratio, using dichloromethane as a solvent, led to mononuclear seven membered metallocyclic ring complexes [MCl2(p-CN-C6H4C(O)C(H)PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN)] (M = Pd (5) and Pt (6), having C,C coordination mode) and mononuclear six membered ring complexes [MCl2(PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN)] (M = Pd (7) and Pt (8), having P,C coordination mode), resp. Characterization of the resulting compounds were performed by elemental anal., IR, 1H,13C and 31P NMR spectroscopic methods. As well, the unequivocal structure of compound 5 (seven membered pallada-cycle complex) was characterized crystallog. In the sym. complexes, with seven membered metallocyclic rings, the title ylide is coordinated to the metal through two ylidic carbon atoms. Using theor. methods, D.-function theory (DFT) calculations at the BP86/def2-SVP level of theory, the structures of the unsym. six membered pallada- and platinacyclic complexes were compared with the structures of the sym. seven membered pallada- and platinacyclic complexes. The strength and nature of donor-acceptor bonds between the phosphorus ylide (Y ligand) and MCl2 fragments in the [YMCl2] M = Pd, Pt, Y = p-CN-C6H4C(O)C(H)PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN,PPh2(CH2)nPPh2C(H)C(O)C6H4-p-CN, n = 1-2, were carried out by Natural bond orbital anal. (NBO) and energy-decomposition anal. (EDA) as well as their natural orbitals for chem. valence (NOCV) variations.

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So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Sutton, Ryan B.; Henderson, William researched the compound: Dichloro(1,5-cyclooctadiene)platinum(II)( cas:12080-32-9 ).HPLC of Formula: 12080-32-9.They published the article 《The water-solubilisation of the metalloligand [Pt2(μ2-S)2(PPh3)4] using 1,3,5-triaza-7-phospha-adamantane (PTA)》 about this compound( cas:12080-32-9 ) in Inorganica Chimica Acta. Keywords: platinum triazaphosphaadamantane complex preparation stability ESI mass spectra. We’ll tell you more about this compound (cas:12080-32-9).

The synthesis of the platinum(II) μ2-sulfide complex [Pt2(μ2-S)2(PTA)4] (PTA = phosphatriazaadamantane), as a water-soluble analog of the known triphenylphosphine complex [Pt2(μ2-S)2(PPh3)4], was explored through a range of synthetic routes. A direct synthesis, from cis-[PtCl2(PTA)2] and Na2S·9H2O in benzene is the most effective, while attempted ligand substitution of the PPh3 ligands of [Pt2(μ2-S)2(PPh3)4] with PTA resulted in rearrangement of the {Pt2S2} core, and formation of a series of PTA-substituted trinuclear species of the general composition [Pt3(μ3-S)2(PPh3)x(PTA)6-x]2+. The fully-substituted complex [Pt3(μ3-S)2(PTA)6]2+ was also obtained when cis-[PtCl2(PTA)2] was reacted with a sulfide ion-exchange resin. Reaction of [PtCl2(cod)] (cod = 1,5-cyclooctadiene) with Na2S·9H2O in benzene gave a red solid identified as crude [Pt2(μ2-S)2(cod)2]. Reaction of this labile {Pt2S2} precursor with PTA gave [Pt2(μ2-S)2(PTA)4] along with PTA -oxide and -sulfide. ESI mass spectrometry was widely employed as a convenient tool for exploring this chem., in conjunction with 31P{1H} NMR spectroscopy. These PTA-Pt-sulfide species, especially those containing {Pt2S2} cores, have a tendency to decompose in solution Addnl. confirmation of the formation of [Pt2(μ2-S)2(PTA)4] was provided by its reaction with [Rh2(μ2-Cl)2(cod)2], giving the adduct [Pt2(μ3-S)2(PTA)4Rh(cod)]+, identified using ESI MS.

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The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: Pyridine-3,5-dicarbonitrile( cas:1195-58-0 ) is researched.SDS of cas: 1195-58-0.Liao, Peilin; Getman, Rachel B.; Snurr, Randall Q. published the article 《Optimizing Open Iron Sites in Metal-Organic Frameworks for Ethane Oxidation: A First-Principles Study》 about this compound( cas:1195-58-0 ) in ACS Applied Materials & Interfaces. Keywords: metal organic framework open iron site ethane oxidation; DFT; catalyst screening; ethane; ethanol; metal−organic frameworks; nitrous oxide. Let’s learn more about this compound (cas:1195-58-0).

Activation of the C-H bonds in ethane to form ethanol is a highly desirable, yet challenging, reaction. Metal-organic frameworks (MOFs) with open Fe sites are promising candidates for catalyzing this reaction. One advantage of MOFs is their modular construction from inorganic nodes and organic linkers, allowing for flexible design and detailed control of properties. In this work, we studied a series of single-metal atom Fe model systems with ligands that are commonly used as MOF linkers and tried to understand how one can design an optimal Fe catalyst. We found linear relationships between the binding enthalpy of oxygen to the Fe sites and common descriptors for catalytic reactions, such as the Fe 3d energy levels in different reaction intermediates. We further analyzed the three highest-barrier steps in the ethane oxidation cycle (including desorption of the product) with the Fe 3d energy levels. Volcano relationships are revealed with peaks toward higher Fe 3d energy and stronger electron-donating group functionalization of linkers. Furthermore, we found that the Fe 3d energy levels pos. correlate with the electron-donating strength of functional groups on the linkers. Finally, we validated our hypotheses on larger models of MOF-74 iron sites. Compared with MOF-74, functionalizing the MOF-74 linkers with NH2 groups lowers the enthalpic barrier for the most endothermic step in the reaction cycle. Our findings provide insight for catalyst optimization and point out directions for future exptl. efforts.

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So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Sedghi, Asieh; Sabounchei, Seyyed Javad; Yousefi, Abed; Sayadi, Mohsen; Bayat, Mehdi; Gable, Robert W. researched the compound: Dichloro(1,5-cyclooctadiene)platinum(II)( cas:12080-32-9 ).Category: alcohols-buliding-blocks.They published the article 《C,C coordination mode in comparison with C,P coordination mode in six and seven pallada- and platinacycle complexes of phosphorous ylide; synthesis, X-ray and theoretical studies》 about this compound( cas:12080-32-9 ) in Journal of Molecular Structure. Keywords: coordination mode six seven palladacycle platinacycle complex phosphorus ylide; crystal structure mol optimized palladacycle platinacycle phosphorus ylide; six seven membered palladacycle platinacycle phosphorus ylide preparation energy. We’ll tell you more about this compound (cas:12080-32-9).

New sym. [p-CN-C6H4C(O)CH2PPh2(CH2)2PPh2CH2C(O)C6H4-p-CN]Br2(1) and unsym. [PPh2(CH2)2PPh2CH2C(O)C6H4-p-CN]Br (2) phosphonium salts were prepared by reacting Bis(diphenylphosphino)ethane (dppe) with p-CN-C6H4C(O)CH2Br in acetone, in 1:2 and 1:1 ratios, resp. Treatment of these salts with an appropriate alkali led to sym. p-CN-C6H4C(O)C(H)PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN (3) and unsym. PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN (4) ylides. The reaction of 3 and 4 with [MCl2(cod)] (M = Pd or Pt; cod = 1,5-cyclooctadiene) in 1:1 ratio, using dichloromethane as a solvent, led to mononuclear seven membered metallocyclic ring complexes [MCl2(p-CN-C6H4C(O)C(H)PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN)] (M = Pd (5) and Pt (6), having C,C coordination mode) and mononuclear six membered ring complexes [MCl2(PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN)] (M = Pd (7) and Pt (8), having P,C coordination mode), resp. Characterization of the resulting compounds were performed by elemental anal., IR, 1H,13C and 31P NMR spectroscopic methods. As well, the unequivocal structure of compound 5 (seven membered pallada-cycle complex) was characterized crystallog. In the sym. complexes, with seven membered metallocyclic rings, the title ylide is coordinated to the metal through two ylidic carbon atoms. Using theor. methods, D.-function theory (DFT) calculations at the BP86/def2-SVP level of theory, the structures of the unsym. six membered pallada- and platinacyclic complexes were compared with the structures of the sym. seven membered pallada- and platinacyclic complexes. The strength and nature of donor-acceptor bonds between the phosphorus ylide (Y ligand) and MCl2 fragments in the [YMCl2] M = Pd, Pt, Y = p-CN-C6H4C(O)C(H)PPh2(CH2)2PPh2C(H)C(O)C6H4-p-CN,PPh2(CH2)nPPh2C(H)C(O)C6H4-p-CN, n = 1-2, were carried out by Natural bond orbital anal. (NBO) and energy-decomposition anal. (EDA) as well as their natural orbitals for chem. valence (NOCV) variations.

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Application of 23002-78-0. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 1-(2-Methylthiazol-4-yl)ethanone, is researched, Molecular C6H7NOS, CAS is 23002-78-0, about Heterocycles from amino ketones. XIV. Thiazolyl- and pyrrolylquinolines. Author is Kempter, Gerhard; Schaefer, Harry; Sarodnick, Gerhard.

2-(R-Substituted)-4-(R1-substituted)-quinolines (I) [where R = 2-methylthiazol-4-yl (II), 2-phenylthiazol-4-yl, 2,4-dimethylthiazol-5-yl, 2-phenyl-4-methylthiazol-5-yl, 2-amino-4-methylthiazol-5-yl, or 2-pyrryl (III); and R1 = Me or Ph] were prepared by the method of K. et al. (1964). I showed pronounced fluorescence and were tested as fluorescence indicators. Reaction of MeCSNH2 with BrCH2COC(NOH)Me gave 2-methyl-4-acetylthiazole-3-oxime, which was saponified to 2-methyl-4-acetylthiazole.

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In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called The reduction of pyridine derivatives with lithium aluminum hydride, published in 1953, which mentions a compound: 1195-58-0, mainly applied to , Quality Control of Pyridine-3,5-dicarbonitrile.

When pyridine derivatives (I) with CO2Et or CN groups at the 3- and 5-positions are treated with LiAlH4 (II) the ring system is attacked first; when the 2-, 4-, and 6-positions are substituted, the functional group are reduced. The reductions are carried out by adding a large excess of II in ether to the I in absolute ether with stirring and ice-cooling, treating the mixture with saturated NH4Cl solution, and evaporating the washed ether solution Reduction of 5 g. di-Et 2,6-lutidine-3,5-dicarboxylate in 50 cc. ether with 780 mg. II in 40 cc. ether gives 40% Et 3-hydroxymethyl-2,6-lutidine-5-carboxylate, m. 100-1°; when the mixture is refluxed 2 hrs. 65% 3,5-bis(hydroxymethyl)-2,6-lutidine, m. 141-2°, is obtained. Reduction of di-Me dinicotinate gives 50% di-Me 1,4-dihydrodinicotinate, m. 150-60°, λmaximum 220, 375 mμ (MeOH). Reduction of di-Me 2-methyl-dinicotinate also gives a dihydro derivative, b0.02 115-20°, yellow needles, m. 126°, λmaximum 220, 375 mμ (MeOH). Reduction of 10 g. 2-chloropyridine (III) with 1 g. II at 0° gives unchanged III. Reduction of 1 g. Et picolinate gives 2-pyridine methanol (picrate m. 159°). Reduction of Et 2-pyridyl-acetate gives 2-pyridineëthanol, b15 120° (picrate, m. 120°). Refluxing 50 g. dinicotinic acid with 150 cc. SOCl2 15 hrs. and treating the acid chloride with NH4OH give 26 g. diamide, m. 302°, which, warmed in 130 cc. C5H5N with 19 cc. POCl3 3 hrs at 60°, yields 15 g. dinitrile (IV), m. 113° after sublimation at 70°/1 mm. Reduction of 1 g. IV in 20 cc. ether with 300 mg. II in 10 cc. ether gives 1,4-dihydrodinicotinonitrile, yellow crystals, m. 197°, λmaximum 360 mμ (MeOH). Similar reduction of 0.43 g. 2,6-lutidine-3,5-dicarbonitrile gives the 1,4-dihydro derivative, yellow crystals, m. 225°, λmaximum 362.5 mμ (MeOH). Catalytic hydrogenation of 0.5 g. IV in 20 cc. MeOH 3 hrs. with 50 mg. PtO2, 0.5 g., gives a dihydro derivative with λmax. 360 mμ which reduces neutral AgNO3. Adding (0.5 hr.) 6.5 g. II in 300 cc. ether to 46 g. Me nicotinate in 300 cc. ether at 0°, decomposing the mixture with NH4Cl, and distilling the residue of the ether extract give 31.3 g. 3-pyridine methanol, b0.1 110° (picrate, m. 158-60°). The difference in the behavior of the pyridine esters and nitriles toward II is explained as resulting from the different polarization of the pyridine rings in these compounds

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Computed Properties of C8H12Cl2Pt. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: Dichloro(1,5-cyclooctadiene)platinum(II), is researched, Molecular C8H12Cl2Pt, CAS is 12080-32-9, about Reactions of [Ru6(μ6–C)(C6H5CH3)(CO)14]: Synthesis of some new Ru-Pt carbonyl clusters and diphosphine substitution. Author is Ji, Radhe Shyam; Raghuvanshi, Abhinav; Jha, Badrinath; Mathur, Pradeep.

Three new RuPt clusters [Ru6Pt(μ6-C)(C6H5CH3)(CO)13(COD)] (2), [Ru6Pt(μ6-C)(C6H5CH3)(CO)14(PPh3)] (3) and [Ru6Pt2(μ6-C)(C6H5CH3)(CO)13(PPh3)3] (4) were obtained from the reaction of [Ru6(μ6-C)(C6H5CH3)(CO)14] (1) with two different Pt precursors. Both 2 and 3 consists of a Ru6Pt cluster with face capped octahedron metal core, whereas, 4 has a unique Ru6Pt2 cluster core structure with doubly capped octahedron. Further, CO substitution behavior of 1 was studied with diphosphine ligands, which results in the formation of mono and bi substituted products, which also show the removal of the toluene cap by the dppe ligand. All the compounds were characterized structurally by x-ray diffraction anal.

In some applications, this compound(12080-32-9)Computed Properties of C8H12Cl2Pt is unique.If you want to know more details about this compound, you can contact with the author or consult more relevant literature.

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