Author: tianli

Most of the natural products isolated at present are heterocyclic compounds, so heterocyclic compounds occupy an important position in the research of organic chemistry. A compound: 23002-78-0, is researched, SMILESS is CC(C1=CSC(C)=N1)=O, Molecular C6H7NOSJournal, Tetrahedron: Asymmetry called Lipase kinetic enantiomeric resolution of 1-heteroarylethanols, Author is Kucher, Olexandr V.; Kolodyazhnaya, Anastasiya O.; Smolii, Oleg B.; Nazarenko, Nadiya K.; Kubyshkin, Vladimir; Mykhailiuk, Pavel K.; Tolmachev, Andrey A., the main research direction is lipase kinetic resolution heteroarylethanol.HPLC of Formula: 23002-78-0.

The use of lipases offers a simple and straightforward method toward various chiral secondary alcs. Here we examined the lipase resolution of 1-heteroarylethanols. Racemic substrates were subjected to a two step resolution strategy. The difference between the substituent sizes around the chiral fragment allowed the successful isolation of the (S)-alcs. with assistance of the Burkholderia cepacia lipase (ee ≥ 96%). The (R)-isomers were obtained after hydrolysis of the enantioenriched O-acetylated alcs. either with Candida antarctica lipase B or with potassium carbonate. The performance of the latter step was found to be substrate dependent.

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The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 3-Bromo-4-chloronitrobenzene, is researched, Molecular C6H3BrClNO2, CAS is 16588-26-4, about 4-Substituted 1-Chloro-2-nitrobenzenes: Structure-Activity Relationships and Extension of the Substrate Model of Rat Glutathione S-Transferase 4-4, the main research direction is chloronitrobenzene glutathione transferase kinetics structure.Category: alcohols-buliding-blocks.

In the present study, eleven 4-substituted 1-chloro-2-nitrobenzenes were tested for their GSH conjugation capacity when catalyzed by base or rat glutathione S-transferase (GST) 4-4. Kinetic parameters (ks and Km, kcat, and kcat/Km) were determined and subsequently used for the description of structure-activity relationships (SAR’s). For this purpose, eight physicochem. parameters (electronic, steric, and lipophilic) of the substituents and five computer-calculated parameters of the substrates (charge distributions and several energy values) were used in regression analyses with the kinetic parameters. The obtained SAR’s are compared with corresponding SAR’s for the GSH conjugation of 2-substituted 1-chloro-4-nitrobenzenes, previously determined [van der Aar et al. (1996) Chem. Res. Toxicol. 9, 527-534]. The kinetic parameters of the 4-substituted 1-chloro-2-nitrobenzenes correlated well with the Hammett σp- constant: the Hammett σp constant corrected for “”through resonance”” while the corresponding kinetic parameters of the 2-substituted 1-chloro-4-nitrobenzenes did not. The base- and GST 4-4-catalyzed GSH conjugation reactions of 2-substituted 1-chloro-4-nitrobenzenes depend to a different extent on the electronic properties of the ortho substituents, suggesting the involvement of different rate-limiting transition states. The base- and GST 4-4-catalyzed conjugation of 4-substituted 1-chloro-2-nitrobenzenes, however, showed a similar dependence on the electronic properties of the para substituents, indicating that these substrates are conjugated to GSH via a similar transition state. Multiple regression analyses revealed that, besides electronic interactions, also steric and lipophilic restrictions appeared to play an important role in the GST 4-4-catalyzed GSH conjugation of 4-substituted 1-chloro-2-nitrobenzenes. Finally, the 4-substituted 1-chloro-2-nitrobenzenes were also used to extend the previously described substrate model for GST 4-4 [De Groot et al. (1995) Chem. Res. Toxicol. 8, 649-658], by which a specific steric restriction of substrates for GST 4-4 became clear.

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Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: Dichloro(1,5-cyclooctadiene)platinum(II), is researched, Molecular C8H12Cl2Pt, CAS is 12080-32-9, about Square Planar Nucleophilic and Radical Pt(II) Carbenes.Application In Synthesis of Dichloro(1,5-cyclooctadiene)platinum(II).

A square planar platinum(II) carbene complex [{PC(sp2)P}HPt(PMe3)] ([PC(sp2)P]H = (bis[2-(di-iso-propylphosphino)phenyl]methylene)) was synthesized through the dehydrohalogenation of [{PC(sp3)HP}HPtCl] in a microwave reactor. The tert-Bu substituted analog, [{PC(sp2)P}tBuPt(PMe3)] ([PC(sp2)P]tBu = bis[2-(di-iso-propylphosphino)-4-tert-butylphenyl]methylene), was synthesized via an analogous route. The nucleophilic nature of the carbene carbon was confirmed through DFT calculations and reactivity with HCl. Addnl., [{PC(sp2)P}HPt(PMe3)] was treated with 0.5 equiv of I2 to generate a paramagnetic product, [{PC(sp2)P}HPtI]. The Evans method and EPR spectroscopy revealed that a one-electron oxidation occurred at the carbene carbon, thus generating a persistent radical carbene.

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Mandapati, Pavan; Braun, Jason D.; Killeen, Charles; Davis, Rebecca L.; Williams, J. A. Gareth; Herbert, David E. published the article 《Luminescent Platinum(II) Complexes of N^N-^N Amido Ligands with Benzannulated N-Heterocyclic Donor Arms: Quinolines Offer Unexpectedly Deeper Red Phosphorescence than Phenanthridines》. Keywords: platinum chloride benzannulated amido ligand complex preparation phosphorescence; thermal stability DFT platinum chloride benzannulated amido ligand; crystal structure platinum chloride benzannulated amido ligand.They researched the compound: Dichloro(1,5-cyclooctadiene)platinum(II)( cas:12080-32-9 ).Category: alcohols-buliding-blocks. Aromatic heterocyclic compounds can be divided into two categories: single heterocyclic and fused heterocyclic. In addition, there is a lot of other information about this compound (cas:12080-32-9) here.

A platform for investigating the impact of π-extension in benzannulated, anionic pincer-type N^N-^N-coordinating amido ligands and their Pt(II) complexes is presented. Based on bis(8-quinolinyl)amine, sym. and asym. proligands bearing quinoline or π-extended phenanthridine (3,4-benzoquinoline) units are reported, along with their red-emitting, phosphorescent Pt(II) complexes of the form (N^N-^N)PtCl. Comparing the photophys. properties of complexes of (quinolinyl)amido ligands with those of π-extended (phenanthridinyl)amido analogs revealed a counterintuitive impact of site-selective benzannulation. Contrary to conventional assumptions regarding π-extension, and in contrast to isoenergetic lowest energy absorption bands and a red shift in fluorescence from the organic proligands, a blue shift of nearly 40 nm in the emission wavelength is observed for Pt(II) complexes with more extended bis(phenanthridinyl) ligand π-systems. Comparing the ground state and triplet excited state structures optimized from d. functional theory (DFT) and time-dependent-DFT calculations, we trace this effect to a greater rigidity of the benzannulated complexes, resulting in a higher energy emissive triplet state, rather than to a significant perturbation of orbital energies caused by π-extension. A counterintuitive impact of π-extension on luminescence from deep red emitting Pt(II) complexes of benzannulated, anionic pincer-type N^N-^N-coordinating amido ligands is reported. Contrary to conventional assumptions, isoenergetic lowest energy absorption bands and a red shift in fluorescence from the organic proligands, a blue shift in the emission wavelength is observed for Pt(II) complexes with more extended bis(phenanthridinyl) π-systems, traced to a greater rigidity of the benzannulated complexes and a higher energy triplet state.

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Reference of 1-(2-Methylthiazol-4-yl)ethanone. 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: 1-(2-Methylthiazol-4-yl)ethanone, is researched, Molecular C6H7NOS, CAS is 23002-78-0, about Synthesis of 4-acetylthiazole and its 2-carboxylic acid ethyl ester. Author is Sarodnick, Gerhard; Kempter, Gerhard.

4-Acetylthiazole (I, R = H) was prepared by treating BrCH2COCMe:NOH with P2S5 and HCONH2 to give 30% 4-acetylthiazole oxime which was treated with aqueous CH2O to give 65% I (R = H). I (R = Me, Ph) were also obtained by cleaving their oximes with CH2O. I (R = CO2Et) was prepared by thiolating Et oxamate, treating Et thiooxamate with BrCH2COCMe:NOH and cleaving the oxime with CH2O.

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Related Products of 16588-26-4. 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. Compound: 3-Bromo-4-chloronitrobenzene, is researched, Molecular C6H3BrClNO2, CAS is 16588-26-4, about A Predictive Substrate Model for Rat Glutathione S-Transferase 4-4.

Mol. modeling techniques have been used to derive a substrate model for class mu rat glutathione S-transferase 4-4 (GST 4-4). Information on regio- and stereoselective product formation of 20 substrates covering three chem. and structurally different classes was used to construct a substrate model containing three interaction sites responsible for Lewis acid-Lewis base interactions (IS1, IS2, and IS3), as well as a region responsible for aromatic interactions (IS4). Exptl. data suggest that the first protein interaction site (pIS1, interacting with IS1) corresponds with Tyr115, while the other protein interaction sites (pIS2 and pIS3) probably correspond with other Lewis acidic amino acids. All substrates exhibited pos. mol. electrostatic potentials (MEPs) near the site of conjugation with glutathione (GSH), as well as neg. MEP values near the position of groups with Lewis base properties (IS1, IS2, or IS3), which interact with pIS1, pIS2, or pIS3, resp. Obviously, complementarity between the MEPs of substrates and protein in specific regions is important. The substrate specificity and stereoselectivity of GST 4-4 are most likely determined by pIS1 and the distance between the site of GSH attack and Lewis base atoms in the substrates which interact with either pIS2, pIS3, or a combination of these sites. Interaction between aromatic regions in the substrate with aromatic amino acids in the protein further stabilizes the substrate in the active site. The predictive value of the model has been evaluated by rationalizing the conjugation to GSH of 11 substrates of GST 4-4 (representing 3 classes of compounds) which were not used to construct the model. All known metabolites of these substrates are explained with the model. As the computer-aided predictions appear to correlate well with exptl. results, the presented substrate model may be useful to identify new potential GST 4-4 substrates.

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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 Hydrogen bonding of pyrrole, indole and carbazole with substituted 1-phenyl-2-pyrrolidinones, published in 1979, which mentions a compound: 7661-33-8, mainly applied to LFER hydrogen bond phenylpyrrolidinone; equilibrium constant hydrogen bond; indole methylpyrrolidinone hydrogen bond; pyrrole methylpyrrolidinone hydrogen bond; carbazole methylpyrrolidinone hydrogen bond; IR hydrogen bond phenylpyrrolidinone, Name: 1-(4-Chlorophenyl)pyrrolidin-2-one.

The equilibrium constants (K) for the 1:1 H-bonded complexes between I (R = Me, Ph, substituted Ph) with pyrrole, indole, and carbazole were determined in CCl4 by IR. Hammett LFER were observed for each K and Δ υNH (the difference between pores and associated NH stretch). I (R = Me) is a stronger H acceptor than I (R = Ph, substituted Ph). The proton donor ability increases in the order; pyrrole < indole < carbazole. The ΔG°, ΔH°, ΔS° for the complexation are determined When you point to this article, it is believed that you are also very interested in this compound(7661-33-8)Name: 1-(4-Chlorophenyl)pyrrolidin-2-one and due to space limitations, I can only present the most important information.

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Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 1195-58-0, is researched, Molecular C7H3N3, about Dihydropyridines. XVIII. Atom localization energies of monocyanopyridines and symmetrical dicyanopyridines, the main research direction is cyanopyridines localization energy; localization energy cyanopyridines.Product Details of 1195-58-0.

Satisfactory agreement was found between the exptl. data of nucleophilic and homolytic reactions of monocyanopyridines and sym. dicyanopyridines and the corresponding atom localization energies. The calculation of π-elec-tonic structure of these compounds was carried out by the Hueckel M.O. L.C.A.O. method.

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Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 23002-78-0, is researched, Molecular C6H7NOS, about Heterocycles from amino ketones. XIV. Thiazolyl- and pyrrolylquinolines, the main research direction is quinoline; thiazoles; pyrrylquinolines; thiazolylquinolines.Electric Literature of C6H7NOS.

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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Product Details of 7661-33-8. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 1-(4-Chlorophenyl)pyrrolidin-2-one, is researched, Molecular C10H10ClNO, CAS is 7661-33-8, about Dipole moments of substituted 1-phenyl-2-pyrrolidones. Author is Virtanen, P. Olavi I.; Ruostesuo, Pirkko; Ruostesuo, Pirkko.

The dipole moments of 1-phenyl-2-pyrrolidone and its 2′-methyl, 3′-methyl, 4′-methyl, 2′-chloro, 3′-chloro, 4′-chloro, 2′-methoxy, 3′-methoxy, and 4′-methoxy derivatives were measured in dioxane at 30° and the dipole moments of the 1st 4 compounds also in cyclohexane at 30°. The dipole moments were larger in dioxane than in cyclohexane. The dipole moments of all the compounds except 1-(3-methoxyphenyl)-2-pyrrolidone and 1-(4-methoxyphenyl)-2-pyrrolidone agree with the values calculated by applying Eyring’s treatment and assuming free rotation of the pyrrolidonyl group about the bond joining it to the aromatic ring.

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