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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: 3-Bromo-4-chloronitrobenzene( cas:16588-26-4 ) is researched.Product Details of 16588-26-4.van der Aar, Ellen M.; de Groot, Marcel J.; Bijloo, Greetje J.; van der Goot, Henk; Vermeulen, Nico P. E. published the article 《Structure-Activity Relationships for the Glutathione Conjugation of 2-Substituted 1-Chloro-4-nitrobenzenes by Rat Glutathione S-Transferase 4-4》 about this compound( cas:16588-26-4 ) in Chemical Research in Toxicology. Keywords: glutathione conjugation chloronitrobenzene transferase. Let’s learn more about this compound (cas:16588-26-4).

In the present study structure-activity relationships (SAR’s) are described for the exptl. determined kinetic parameters (Km, kcat, and kcat/Km) of the GST 4-4-catalyzed reaction between GSH and 10 2-substituted 1-chloro-4-nitrobenzenes. Steric, lipophilic, and electronic parameters were correlated with the kinetic parameters. Moreover, charge distributions and several energy values were calculated for the substrates and the corresponding Meisenheimer intermediates with MeS- as a model nucleophile for the thiolate anion of GSH and used in the regression analyses. The correlations obtained were compared with the corresponding SAR’s for the base-catalyzed GSH conjugation reaction at pH 9.2. A high correlation coefficient was found between the kinetic parameter ks for the base-catalyzed reaction and the Hammett substituent constant (σp). Much lower correlation coefficients were obtained with kcat and σp and with kcat/Km and σp. Moreover, the reaction constant ρ was significantly higher for the base-catalyzed than for the enzyme-catalyzed reaction. Also, high correlations were found between the kinetic parameters and the charges on the p-nitro substituent in the substrates. When ks was plotted against these charges, a linear relation was found in which the slope was larger than the slope of a corresponding plot with kcat/Km. The Hammett σp can be divided into an inductive (F) and a resonance (R) component. With multiple regression between the kinetic parameters and F and R, higher correlation coefficients were obtained than with σp alone. The observations suggest that the transition states for the base-catalyzed and the GST 4-4-catalyzed GSH conjugation reaction are different. Moreover, single classical physicochem. and computer-calculated mol. parameters and combinations of them can be an alternative approach for examining SAR’s for spontaneous and GST-catalyzed GSH conjugation reactions.

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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 Acid- and base-dependent hydrolysis of N-(sulfonatooxy)-3-bromoacetanilide: involvement of N-(3-bromophenyl)hydroxylamine O-sulfonate, the main research direction is hydrolysis sulfonatooxybromoacetanilide kinetics; catalysis acid base hydrolysis sulfonatooxybromoacetanilide; bromophenylhydroxylamine sulfonate hydrolysis intermediate; carcinogenic metabolite model.Recommanded Product: 16588-26-4.

The title compound (I) undergoes hydrolysis at 80° and pH 1.0-8.0 by acid- and base-dependent processes and by an uncatalyzed path. The uncatalyzed reaction exhibits the same characteristics as the uncatalyzed N-O bond-cleavage reactions of the more reactive N-(sulfonatooxy)acetanilides. The pH-dependent paths involve the hydrolysis of I to form N-(3-bromophenyl)hydroxylamine O-sulfonate (II). II cannot be directly detected under the conditions of this study, but its existence can be inferred from product study and trapping data. Although II undergoes decomposition entirely by heterolytic N-O bond cleavage to yield m-BrC6H4N+H (III), a less reactive analog of II, i.e., N-(3-bromophenyl)-O-pivaloylhydroxylamine (IV), apparently undergoes competitive homolytic and heterolytic N-O bond cleavage to yield both m-NHC6H4Br radical and III. Both II and IV serve as models for certain suspected carcinogenic metabolites of polycyclic aromatic amines and amides.

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The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Nucleophilic substitution of aromatic chlorine in diazonium ions by bromide ions》. Authors are Lamm, Bo.The article about the compound:3-Bromo-4-chloronitrobenzenecas:16588-26-4,SMILESS:BrC1=C(C=CC(=C1)[N+](=O)[O-])Cl).HPLC of Formula: 16588-26-4. Through the article, more information about this compound (cas:16588-26-4) is conveyed.

To determine why a Cl atom in a suitably substituted diazonium ion should not be replaced by a Br- ion, the reaction of 2-chloro-5-nitrobenzenediazonium ion in an HBr-AcOH-H2O medium at 25° was studied. It was found that some of the aromatic Cl is “”frozen in”” and no quant. conversion of aromatic Cl to Br can occur; the reverse reactions are considerably more rapid than the forward ones, so that a small amount of Cl- ions generated in the exchange reaction produces an equilibrium containing comparable amounts of each, despite the large excess of HBr; and the equilibrium is continually being disturbed by the side-reactions, which cannot be suppressed by increasing the Br- ion concentration

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Product Details of 16588-26-4. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 3-Bromo-4-chloronitrobenzene, is researched, Molecular C6H3BrClNO2, CAS is 16588-26-4, about Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Author is Labadie, Sharada; Dragovich, Peter S.; Chen, Jinhua; Fauber, Benjamin P.; Boggs, Jason; Corson, Laura B.; Ding, Charles Z.; Eigenbrot, Charles; Ge, HongXiu; Ho, Qunh; Lai, Kwong Wah; Ma, Shuguang; Malek, Shiva; Peterson, David; Purkey, Hans E.; Robarge, Kirk; Salphati, Laurent; Sideris, Steven; Ultsch, Mark; VanderPorten, Erica; Wei, BinQing; Xu, Qing; Yen, Ivana; Yue, Qin; Zhang, Huihui; Zhang, Xuying; Zhou, Aihe.

Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enone using structure-based design strategies resulted in inhibitors with considerable improvement in biochem. potency against human lactate dehydrogenase A (LDHA). These potent inhibitors were typically selective for LDHA over LDHB isoform (4-10 fold) and other structurally related malate dehydrogenases, MDH1 and MDH2 (>500 fold). An X-ray crystal structure of enzymically most potent mol. bound to LDHA revealed two addnl. interactions associated with enhanced biochem. potency.

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Category: alcohols-buliding-blocks. 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: 3-Bromo-4-chloronitrobenzene, is researched, Molecular C6H3BrClNO2, CAS is 16588-26-4, about Development of a Tripeptide Mimetic Strategy for the Inhibition of Protein Farnesyltransferase. Author is Kothare, Mohit A.; Ohkanda, Junko; Lockman, Jeffrey W.; Qian, Yimin; Blaskovich, Michelle A.; Sebti, Said M.; Hamilton, Andrew D..

This paper describes the development of a novel terphenyl-based tripeptide mimetic of the CAAX carboxy terminal sequence of Ras. We employ a concise synthesis to form a series of differently functionalized terphenyl inhibitors of protein farnesyltransferase (PFTase), exemplified by I [R = (S)-HSCH2CH(NH2)CH2- (II); R = HS-3-C6H4C(O)- (III); R = HSCH2CH2C(O)- (IV)]. The key reaction in the synthesis of the terphenyl Me ester, and therefore III and IV, was the Pd-catalyzed chemoselective Suzuki cross-coupling of 3-bromo-4-chloronitrobenzene with an appropriate boronic acid derivative utilizing a com. available, electron rich phosphine ligand. We further show that II is a potent inhibitor of PFTase.

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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 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 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 Highly Active and Chemoselective Reduction of Halogenated Nitroarenes Catalyzed by Ordered Mesoporous Carbon Supported Platinum Nanoparticles, the main research direction is reduction halogenated nitroarene catalyzed carbon platinum nanoparticle.Name: 3-Bromo-4-chloronitrobenzene.

Highly dispersed Pt nanoparticles (∼2.2 nm) on ordered mesoporous carbon (Pt/CMK-3-HQ) were first prepared through a two-step impregnation route with aqueous solutions of 8-hydroxyquinoline (8-HQ) and H2PtCl6, resp. The Pt/CMK-3-HQ quant. converted various halogenated nitroarenes to the corresponding haloanilines using hydrazine hydrate with unprecedented activities (e.g., turnover frequency for o-chloronitrobenzene was 30.2 s-1) and exhibited high stability with 20 cycles without decrease in catalytic efficiency. The high activity and chemoselectivity of Pt/CMK-3-HQ were attributed to the cooperation effect between Pt and N species, promoting cleavage of hydrazine to generate more Pt-H- and N-H+ species for reduction of nitro groups and weakening the interaction between halogen groups and Pt atoms for activation of C-halogen bonds.

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Formula: C6H3BrClNO2. 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: 3-Bromo-4-chloronitrobenzene, is researched, Molecular C6H3BrClNO2, CAS is 16588-26-4, about Ethyl Cyanoacetate: A New Cyanating Agent for the Palladium-Catalyzed Cyanation of Aryl Halides. Author is Zheng, Shuyan; Yu, Chunhui; Shen, Zhengwu.

A new Pd-catalyzed cyanation reaction has been discovered using Et cyanoacetate as the cyanating reagent. A variety of electron-rich and electron-deficient aryl halides were efficiently converted into their corresponding nitriles in good to excellent yields.

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COA of Formula: C12H13BrN2O2. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: tert-Butyl 5-bromo-1H-indazole-1-carboxylate, is researched, Molecular C12H13BrN2O2, CAS is 651780-02-8, about Indazoles: Regioselective Protection and Subsequent Amine Coupling Reactions. Author is Slade, David J.; Pelz, Nicholas F.; Bodnar, Wanda; Lampe, John W.; Watson, Paul S..

Indazoles are unselectively protected under strongly basic conditions to give a mixture at positions N-1 and N-2. Under mildly acidic conditions, regioselective protection at N-2 takes place. Thermodn. conditions lead to regioselective protection at N-1. This trend applies to various substituted indazoles. Protected 5-bromoindazoles participate in Buchwald reactions with a range of amines to generate novel derivatives

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