Month: March 2022

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Computational & Theoretical Chemistry called Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines, Author is Ebrahimi, A.; Habibi-Khorasani, S. M.; Jahantab, M., which mentions a compound: 1195-58-0, SMILESS is N#CC1=CC(C#N)=CN=C1, Molecular C7H3N3, COA of Formula: C7H3N3.

The change in the proton affinity (PA) and basicity (GB) of pyridine with substituents have been considered by quantum mech. methods at the B3LYP/6-311++G(d,p) level of theory. The PA and GB values increase by the electron-donating substituents and decrease by the electron-withdrawing substituents. The effects of substituents on the PA and GB are approx. additive. The deviations of changes that are predicted from the additivity of substituent effects are generally lower than 30% from the calculated changes. Linear relationships are observed between the calculated PA values of substituted pyridines and the topol. properties of electron d., the mol. electrostatic potentials (MEP), and the N-H bond lengths. In addition, well-defined relations are established between the calculated PA values and the Hammett constants, and the reaction constant (ρ) has been calculated for the protonation reaction. With some exceptions, the effect of substituents are also additive on the electron d. and its Laplacian calculated at N-H BCP, and the MEP values calculated around the N atom.

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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.Bhunia, Subhajit; De, Subhadip; Ma, Dawei researched the compound: 1-(4-Chlorophenyl)pyrrolidin-2-one( cas:7661-33-8 ).Computed Properties of C10H10ClNO.They published the article 《Room Temperature Cu-Catalyzed N-Arylation of Oxazolidinones and Amides with (Hetero)Aryl Iodides》 about this compound( cas:7661-33-8 ) in Organic Letters. Keywords: aryl oxazolidinone preparation arylamide copper catalyst; oxazolidinone amide heteroaryl iodide arylation. We’ll tell you more about this compound (cas:7661-33-8).

N,N′-Bis(pyridin-2-ylmethyl)oxalamide (BPMO) was found to be an apposite promoter for the Cu-catalyzed N-arylation of oxazolidinones and primary and secondary amides with (hetero)aryl iodides at room temperature Excellent chemoselectivity reached between aryl iodides and aryl bromides, and a wide range of functional groups tolerated the reaction conditions, which led to the formation of greatly diverse N-arylation products.

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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: 7661-33-8, is researched, Molecular C10H10ClNO, about Efficient Synthesis of N-Substituted 2,4-Azepandione Ring System as an Active Intermediate for Heterocyclic Syntheses, the main research direction is azepandione preparation; butanoate acetylarylamino ethyl cyclization.SDS of cas: 7661-33-8.

An improved efficient synthesis for 2,4-azepandiones I [R = H, CH3, Cl; R1 = H, CO2CH3] could be achieved by a careful control of the reaction conditions to cyclize Et 4-(N-acetylarylamino)butanoates 4-R-2-R1C6H3N[(CH2)3CO2CH2CH3]C(O)CH3, resp. Et 4-arylamino butanoates 4-R-2-R1C6H3NH(CH2)3C(O)2CH2CH3 was prepared by stirring the Et 4-bromobutanoate and substituted anilines 4-R-2-R1C6H3NH2 at room temperature Then, they were acetylated with acetyl chloride and triethylamine under the conditions that avoid the formation of 2-pyrrolidinone derivatives II. Due to the rapid decomposition of Et 4-(N-acetylarylamino)butanoates to Et 4-arylaminobutanoates, the reaction mixture was directly transferred without workup to the next cyclization step. The azepandione synthesis was favored by using a weak base at low temperature, where it was in a competition with the other modes of ring closure. The structures of the new compounds were supported by correct anal. and spectral data.

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The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: (5aS,10bR)-2-(2,6-Diethylphenyl)-4,5a,6,10b-tetrahydro-2H-indeno[2,1-b][1,2,4]triazolo[4,3-d][1,4]oxazin-11-ium tetrafluoroborate, is researched, Molecular C22H24BF4N3O, CAS is 1787246-78-9, about A Carbene Catalysis Strategy for the Synthesis of Protoilludane Natural Products, the main research direction is carbene catalysis mellolide protoilludane marasmane sesquiterpenoid synthesis; N-heterocyclic carbenes; armillaridin; marasmane; protoilludane; total synthesis.SDS of cas: 1787246-78-9.

The Armillaria and Lactarius genera of fungi produce the antimicrobial and cytotoxic mellolide, protoilludane, and marasmane sesquiterpenoids. We report a unified synthetic strategy to access the protoilludane, mellolide, and marasmane families of natural products. The key features of these syntheses are (1) the organocatalytic, enantioselective construction of key chiral intermediates from a simple achiral precursor, (2) the utility of a key 1,2-cyclobutanediol intermediate to serve as a precursor to each natural product class, and (3) a direct chem. conversion of a protoilludane to a marasmane (I → II) through serendipitous ring contraction, which provides exptl. support for their proposed biosynthetic relationships.

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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 Group 10 metal complexes with a tetradentate thiosemicarbazonate ligand: Synthesis, crystal structures and computational insights into the catalysis for C-C coupling via Mizoroki-Heck reaction.SDS of cas: 12080-32-9.

Mononuclear complexes were synthesized by reactions of Group 10 metal ions with bis(4-phenyl-3-thiosemicarbazone) (H2bPht), affording compounds [MII(bPht)] (M = Ni, Pd and Pt). Their characterization involved FTIR, UV-visible, 1H NMR, CV, DPV and elemental anal. Also, the crystal structures of all complexes were determined, showing that the thiosemicarbazonate ligand is coordinated as a tetradentate N,N,S,S-donor forming three five-membered chelate rings. The catalytic activity of [MII(bPht)] in Heck’s C-C coupling reaction using styrene and iodobenzene to obtain stilbenes was evaluated. It was verified that the NiII and PtII complexes present low catalytic activity, while the PdII complex showed a conversion of 99% within 24 h. Trans-stilbene was identified as the major product of the coupling reaction, up to 90%. DFT studies were also performed to better understand the catalytic behavior of these complexes giving support for a new route for Mizoroki-Heck reaction.

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Product Details of 16588-26-4. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. 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. Author is de Groot, Marcel J.; Van der Aar, Ellen M.; Nieuwenhuizen, Peter J.; Van der Plas, R. Martijn; Kelder, Gabrieelle M. Donne; Commandeur, Jan N. M.; Vermeulen, Nico P. E..

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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The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: Pyridine-3,5-dicarbonitrile, is researched, Molecular C7H3N3, CAS is 1195-58-0, about Reduction of 3,5-disubstituted pyridines to dihydropyridines, the main research direction is pyridinecarboxylate reduction; solvent effect reduction pyridinecarboxylate.Related Products of 1195-58-0.

The pyridines (I, R = Me, Et) underwent reduction with NaBH4 to give mixtures of the corresponding 1,4- II and 1,2-dihydropyridines III, resp. The compositions of the isomer mixtures produced in various solvents were determined Reduction of I by NaBH3CN and by B2H6 gave II and III (R = Me, Et), resp.

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Recommanded Product: Dichloro(1,5-cyclooctadiene)platinum(II). 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 Phosphorus and Arsenic Atom Transfer to Isocyanides to Form π-Backbonding Cyanophosphide and Cyanoarsenide Titanium Complexes. Author is Reinholdt, Anders; Jafari, Mehrafshan G.; Sandoval-Pauker, Christian; Ballestero-Martinez, Ernesto; Gau, Michael R.; Driess, Matthias; Pinter, Balazs; Mindiola, Daniel J..

Decarbonylation along with E atom transfer from Na(OCE) (E = P, As) to an isocyanide coordinated to the tetrahedral TiII complex [(TptBu,Me)TiCl], yielded the [(TptBu,Me)Ti(η3-ECNAd)] species (Ad = 1-adamantyl, TptBu,Me- = hydrotris(3-tert-butyl-5-methylpyrazol-1-yl)borate). In the case of E = P, the cyanophosphide ligand displays nucleophilic reactivity toward Al(CH3)3; moreover, its bent geometry hints to a reduced Ad-NCP3- resonance contributor. The analogous and rarer mono-substituted cyanoarsenide ligand, Ad-NCAs3-, shows the same unprecedented coordination mode but with shortening of the N:C bond. As opposed to TiII, VII fails to promote P atom transfer to AdNC, yielding instead [(TptBu,Me)V(OCP)(CNAd)]. Theor. studies revealed the rare ECNAd moieties to be stabilized by π-backbonding interactions with the former TiII ion, and their assembly to most likely involve a concerted E atom transfer between Ti-bound OCE- to AdNC ligands when studying the reaction coordinate for E = P.

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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: 3-Bromo-4-chloronitrobenzene, is researched, Molecular C6H3BrClNO2, CAS is 16588-26-4, about Efficient and recyclable bimetallic Co-Cu catalysts for selective hydrogenation of halogenated nitroarenes.Reference of 3-Bromo-4-chloronitrobenzene.

Silica supported N-doped carbon layers encapsulating Co-Cu nanoparticles (Co1Cux@CN/SiO2) were prepared by a one-step impregnation of Co(NO3)2·6H2O, Cu(NO3)2·3H2O, urea and glucose, following in situ carbothermal reduction Effects of Cu contents on the catalytic performance of the Co1Cux@CN/SiO2 catalysts were investigated for selective hydrogenation of p-chloronitrobenzene to p-chloroaniline. The Co1Cu0.30@CN/SiO2 with Cu/Co molar ratio of 0.30:1 presented much higher activity and stability than the monometallic Co@CN/SiO2 catalyst. The addition of Cu into Co1Cux@CN/SiO2 catalysts had favorable effects on the formation of highly active Co-N sites and N-doped carbon layer. The role of the N-doped carbon layer was to protect the Co from oxidation by air, and the Co1Cu0.30@CN/SiO2 could be reused for at least 12 cycles without decrease in catalytic efficiency. Mechanistic and in situ IR studies revealed that the interaction effect between the Co and Cu atoms made the surface of Co highly electron rich, which decreased adsorption of halogen groups and resulting in the enhanced selectivity during chemoselective hydrogenation of halogenated nitroarenes for a wide scope of substrates.

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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.Rogovoy, Maxim I.; Davydova, Maria P.; Bagryanskaya, Irina Yu.; Artem’ev, Alexander V. researched the compound: Dichloro(1,5-cyclooctadiene)platinum(II)( cas:12080-32-9 ).Related Products of 12080-32-9.They published the article 《Efficient one-pot synthesis of diphenyl(pyrazin-2-yl)phosphine and its AgI, AuI and PtII complexes》 about this compound( cas:12080-32-9 ) in Mendeleev Communications. Keywords: diphenyl pyrazinylphosphine preparation crystal mol structure silver gold platinum; crystal mol structure pyrazinylphosphine silver gold platinum complex. We’ll tell you more about this compound (cas:12080-32-9).

A convenient one-pot synthesis of diphenyl(pyrazin-2-yl)phosphine has been developed based on reaction of Ph3P with metallic lithium followed by treatment of the Ph2PLi formed with 2-chloropyrazine. The AgI, AuI and PtII chloride complexes derived from this phosphine have been synthesized and structurally characterized.

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