Author: Jessica.F

Polar effects of substituents on the reaction rates of 4-R and 5-R-2-nitrochlorobenzenes with pipefidine in benzene was written by Greizerstein, W.;Bonelli, R. A.;Brieux, J. A.. And the article was included in Journal of the American Chemical Society in 1962.Related Products of 16588-16-2 This article mentions the following:

The rate constants for the reaction of fourteen 4-Rand of twelve 6-R-2-nitrochlorobenzenes with piperidine in benzene solution were determined The reactions were carried out at constant temperature in sealed tubes each containing 10 ml. benzene solution of the reactants, 0.1M in the halogen compound and 1.0M in piperidine. Cl^– was determined by potentiometric titration after addition of 10 ml. 20% HNO₃. Rate constants were calculated by means of the equation k₂ = {2.303/[t(b – 2a)]} log {a(b – 2x)/b(a – x)}, where a and b were the molar concentrations of the halogen compound and piperidine, rasp., and x the concentration of Cl^– at time t. Data from duplicate runs did not differ by more than 1% and rate constants were reproducible within ±2% by independent experiments A spectrophotometric technique was used for compounds having the substituents: 4-NO₂, 3-CN, 4-CO₂Et, 4-PhN:N, 4-F₃C, and 5-CN. The absorption due to the substituted N-phenylpiperidine produced in the reaction was measured at 390420 mμ with a Beckman DU spectrophotometer. Initial concentrations ranged from 10^-4 to 10^-5M for the halogen compound and piperidine was 10²-10³ times in excess. Samples were removed from the thermostat, cooled rapidly to room temperature, and the absorbency measured directly. Pseudomonomol. rate constants were calculated graphically from the plot of O.D._∞exptl.-O.D._t; versus t (O.D, = optical d.); second-order rate constants were obtained from these by dividing by the concentration of piperidine. The results were tabulated and showed that in the nucleophilic substitution of these compounds the polarity of the substituted carbon atom was mainly determined by the overall polar effect of the substituent. The reaction followed the Hammett relationship log k_R/k_H = σ^*ρ. Using Jaffe’s σ^* values, which are equivalent to Hammett’s σ-constants for most substituents studied, a ρ-value of +3.80 with a correlation coefficient r = 0.934 resulted. For the 4-R-2-nitrochlorobenzenes, alone a ρ-constant of +4.08 with a correlation coefficient of 0.922 was obtained. In order to estimate the mesomeric interaction between a 5-substituent R and the nitro group para to each other, the values of log k_2-5R versus σ^*_meta were introduced into Hammett’s graphic plot of log k_2-4R versus σ^*_4R with ρ = 4.08. From this, the difference between σ^*_meta values employed and the amended σ-values fitting the exptl. data into the equation log k_2-5R = log k_2-H + 4.08. σ_amended was evaluated for each m-substituent. The differences for most substituents were small, but for m-CN, m-CO₂Et, and m-Ph the σ_amended values were smaller than the σ-constants by 0.24, 0.20, and 0.20 units, resp., showing that the activating influence of the nitro group ortho to the site of reaction was roughly constant but smaller than the overall effect in most compounds studied. 4-Chloro-3-nitrobenzotrifluoride and 4-chloro-3-nitroazobenzene showed an inversion of relative reactivity between 35 and 45°, but the order for the more reactive compounds at 45°, k_4-No2 > k_4-CN > k_4-CO2Et > k_4-F3C gt; k_4-C6H5N2 > k_4-CO2H gt; k_4-halogen was that expected from their total polar effects upon the site of substitution. The 3-chloro-4-nitrobenzoic acid reacted slower than the p- and o-substituted isomer. The substituents 4-OMe, 4-OEt, and 4-NH₂ were found to be deactivating by their mesomeric effect, while halogens produced a marked increase in the rate, specially from the m-position, due to their neg. inductive effect. A Me group in the m-position gave a slight decrease of the rate, this being more pronounced if Me was in the p-position. The phenyl group slightly enhanced the reactivity from the m-positions, a greater increment being observed from the p-position. In the experiment, the researchers used many compounds, for example, Ethyl 4-chloro-3-nitrobenzoate (cas: 16588-16-2Related Products of 16588-16-2).

Ethyl 4-chloro-3-nitrobenzoate (cas: 16588-16-2) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Related Products of 16588-16-2

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A β-Lactamase was written by Nichols, Derek A.;Jaishankar, Priyadarshini;Larson, Wayne;Smith, Emmanuel;Liu, Guoqing;Beyrouthy, Racha;Bonnet, Richard;Renslo, Adam R.;Chen, Yu. And the article was included in Journal of Medicinal Chemistry in 2012.Quality Control of 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid This article mentions the following:

The emergence of CTX-M class A extended-spectrum β-lactamases poses a serious health threat to the public. We have applied structure-based design to improve the potency of a novel noncovalent tetrazole-containing CTX-M inhibitor (K_i = 21 μM) more than 200-fold via structural modifications targeting two binding hot spots, a hydrophobic shelf formed by Pro167 and a polar site anchored by Asp240. Functional groups contacting each binding hot spot independently in initial designs were later combined to produce analogs with submicromolar potencies, including 6-trifluoromethyl-3H-benzoimidazole-4-carboxylic acid [3-(1H-tetrazol-5-yl)-phenyl]-amide, which had a K_i value of 89 nM and reduced the MIC of cefotaxime by 64-fold in CTX-M-9 expressing Escherichia coli. The in vitro potency gains were accompanied by improvements in ligand efficiency (from 0.30 to 0.39) and LipE (from 1.37 to 3.86). These new analogs represent the first nM-affinity noncovalent inhibitors of a class A β-lactamase. Their complex crystal structures provide valuable information about ligand binding for future inhibitor design. In the experiment, the researchers used many compounds, for example, 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid (cas: 22227-59-4Quality Control of 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid).

2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid (cas: 22227-59-4) belongs to organic chlorides. Organic chlorides are compounds containing a carbon-chlorine bond, which are widely used in the oil field as a wax dissolver. While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available. Alkyl chlorides readily undergo attack by nucleophiles.Quality Control of 2-Chloro-3-nitro-5-(trifluoromethyl)benzoic acid

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Mechanistic investigation of oxidation of metronidazole with N-chlorosaccharin in acid medium: a kinetic approach was written by Singh, Santosh Kumar;Khan, M. U.;Dwivedi, H. P.;Chauhan, D. B. S.;Gupta, H. D.. And the article was included in International Journal of Green and Herbal Chemistry in 2013.Safety of 2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide This article mentions the following:

A kinetic study of oxidation of Mitronidazole (MTZ) is an anti-bacterial and anti-protozoal drug, with N-chlorosaccharin (NCSA) has been carried out in presence of HClO₄ in aqueous acetic acid medium at 308 K. The reaction is fully HClO₄ acid catalyzed and retardation was observed when saccharin was added in reaction mixture Variation of ionic strength of the medium shows negligible effect on rate of reaction. Increase in dielec. permittivity of the medium increases the rate of oxidation The stoichiometry of the reaction was found to be 1:1. The reported oxidation product of MTZ was identified as the 2-methyl-5-nitro imidazole-N¹-acetaldehyde which was detected by conventional methods and spot test. Various activation parameters have been evaluated. The reaction constants involved in the proposed mechanisms were computed. The proposed mechanisms were in good consistent with the observed exptl. results. In the experiment, the researchers used many compounds, for example, 2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide (cas: 14070-51-0Safety of 2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide).

2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide (cas: 14070-51-0) belongs to organic chlorides. Chlorinated organic compounds are found in nearly every class of biomolecules and natural products including alkaloids, terpenes, amino acids, flavonoids, steroids, and fatty acids. Organochlorine compounds are lipophylic, meaning they are more soluble in fat than in water. This gives them a high tenancy to accumulate in the food chain (biomagnification).Safety of 2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Studies on structures and pKa values of benzoic acid derivatives was written by Qi, Yu-hua;Xu, Lu;Zhang, Qing-you. And the article was included in Jisuanji Yu Yingyong Huaxue in 2002.Category: chlorides-buliding-blocks This article mentions the following:

The topol. indexes were used in the QSPR studies of the structures of benzoic acid derivatives and their pK_a values. The orthogonal method is performed for selection of the variables. Satisfactory results were achieved. In the experiment, the researchers used many compounds, for example, 2-Chloro-6-nitrobenzoic acid (cas: 5344-49-0Category: chlorides-buliding-blocks).

2-Chloro-6-nitrobenzoic acid (cas: 5344-49-0) belongs to organic chlorides. Organic chlorides can cause corrosion in pipelines, valves and condensers, and cause catalyst poisoning. The hydrocarbon processing industry (HPI) and others are affected by damage caused by these substances. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Category: chlorides-buliding-blocks

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Linear relations between thermodynamic parameters. IV. Basicities of some substituted dimethylanilines was written by Lee, Ikchoon;Park, Yong Ja. And the article was included in Taehan Hwahakhoe Chi in 1964.Recommanded Product: 698-01-1 This article mentions the following:

Basicities of 9 dimethylanilines were determined in 50, 70, and 90 volume % EtOH, at 25, 30, 35, and 45°. Temperature coefficients are independent of solvent composition, while they show a linear correlation with basicities of the compounds Thermodynamic parameters obtained were used in the discussion of substituent and solvent effects in conjunction with the general equation derived in the preceding papers. In the experiment, the researchers used many compounds, for example, 2-Chloro-N,N-dimethylaniline (cas: 698-01-1Recommanded Product: 698-01-1).

2-Chloro-N,N-dimethylaniline (cas: 698-01-1) belongs to organic chlorides. Chlorination modifies the physical properties of hydrocarbons in several ways. These compounds are typically denser than water due to the higher atomic weight of chlorine versus hydrogen. The haloform reaction, using chlorine and sodium hydroxide, is also able to generate alkyl halides from methyl ketones, and related compounds. Chloroform was formerly produced thus.Recommanded Product: 698-01-1

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Assessment of a wide array of contaminants of emerging concern in a Mediterranean water basin (Guadalhorce river, Spain): Motivations for an improvement of water management and pollutants surveillance was written by Llamas-Dios, M. I.;Vadillo, I.;Jimenez-Gavilan, P.;Candela, L.;Corada-Fernandez, C.. And the article was included in Science of the Total Environment in 2021.COA of Formula: C13H9Cl3N2O This article mentions the following:

This study investigates the occurrence and distribution of 185 organic contaminants (regulated pollutants and contaminants of emerging concern; CECs) in surface and groundwater of the Guadalhorce River basin (southern Spain) providing the most detailed dataset regarding organic pollution presented so far in this area. Up to 63 contaminants were detected in a monitoring campaign conducted in March 2016. Most contaminants were detected more frequently in surface water where they generally present higher concentrations suggesting the prevalence of wastewater discharges into streams as the main pollutant sources. In general, hydrophobic CECs presented the highest frequencies of detection and concentrations, which can be a consequence of several factors: (1) hydrophobic compounds show a higher retardation factor, which result, along with a continuous contaminant input, in a widespread and homogeneous distribution. In contrast, hydrophilic contaminants are more easily transported by water flows towards the lower basin and potentially accumulate as driven by groundwater flow and because of low renewal rates in the detrital aquifers caused by re-pumping and irrigation return flows in agricultural lands; (2) hydrophobic CECs studied in this research are mainly personal care products and organophosphate esters flame retardants and plasticizers, which are present in many different products and are used in large amounts; Also, (3) use of biosolids (reclaimed sewer sludge) as fertilizer for crops is potentially an addnl. diffuse source of organic pollutants in the study area contributing to a widespread distribution, especially for hydrophobic compounds Obtained results highlight the need to better define the potential risk of non-regulated contaminants in water resources as well as the great impact of untreated wastewater discharges. In the experiment, the researchers used many compounds, for example, 1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea (cas: 101-20-2COA of Formula: C13H9Cl3N2O).

1-(4-Chlorophenyl)-3-(3,4-dichlorophenyl)urea (cas: 101-20-2) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.COA of Formula: C13H9Cl3N2O

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Synthesis and activity of substituted heteroaromatics as positive allosteric modulators for α4β2α5 nicotinic acetylcholine receptors was written by Jin, Zhuang;Khan, Pasha;Shin, Youseung;Wang, Jingyi;Lin, Li;Cameron, Michael D.;Lindstrom, Jon M.;Kenny, Paul J.;Kamenecka, Theodore M.. And the article was included in Bioorganic & Medicinal Chemistry Letters in 2014.COA of Formula: C8H4ClNO This article mentions the following:

The design and synthesis of a series of substituted heteroaromatic α4β2α5 pos. allosteric modulators is reported. The optimization and development of the heteroaromatic series was carried out from NS9283, and several potent analogs, such as 3-(5-(pyridin-3-yl)-2H-tetrazol-2-yl)benzonitrile and 3,3′-(2H-tetrazole-2,5-diyl)dipyridine with good in vitro efficacy were discovered. In the experiment, the researchers used many compounds, for example, 3-Cyanobenzoyl chloride (cas: 1711-11-1COA of Formula: C8H4ClNO).

3-Cyanobenzoyl chloride (cas: 1711-11-1) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.COA of Formula: C8H4ClNO

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Chemoselective N-tert-butyloxycarbonylation of amines in glycerol was written by Ingale, Ajit P.;More, Vishal K.;Gangarde, Uddhav S.;Shinde, Sandeep V.. And the article was included in New Journal of Chemistry in 2018.Formula: C11H14ClNO2 This article mentions the following:

A catalyst-free, efficient and green protocol has been developed for the chemoselective N-Boc protection of amines by using glycerol as a solvent at room temperature A variety of functionalized amines, such as aliphatic, aromatic as well as heteroaromatic were protected using the developed protocol. N-tert-butyloxycarbonylated derivatives were formed without the formation of isocyanate, urea, N,N-di-t-Boc, or oxazolidinone as side products. The operational simplicity, cleaner reaction, rapid reaction convergence, functional group tolerance, excellent yield, high selectivity, catalyst-free feature and solvent recyclability are the distinct advantages of this protocol. Owing to these merits, this protocol is feasible, economical and environmentally benign. In the experiment, the researchers used many compounds, for example, tert-Butyl (4-chlorophenyl)carbamate (cas: 18437-66-6Formula: C11H14ClNO2).

tert-Butyl (4-chlorophenyl)carbamate (cas: 18437-66-6) belongs to organic chlorides. Organochlorines are organic compounds having multiple chlorine atoms. They were the first synthetic pesticides that were used in agriculture. They are resistant to most microbial and chemical degradations. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Formula: C11H14ClNO2

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

A new air-stable Si,S-chelating ligand for Ir-catalyzed directed ortho C-H borylation was written by Jiao, Jiao;Nie, Wenzheng;Song, Peidong;Li, Pengfei. And the article was included in Organic & Biomolecular Chemistry in 2021.Product Details of 85953-29-3 This article mentions the following:

A new air-stable Si,S-chelating ligand 1-(ⁱPrS)-2-(ⁱPr₂SiH)C₆H₄ (HL) has been developed and used in a directed ortho C-H borylation reaction of aromatic and heterocyclic compounds with B₂pin₂ catalyzed by [Ir(OMe)(cod)]₂/HL combination with a broad substrate scope, providing o-boryl-substituted aromatic and heterocyclic esters, amides and amines. This study provides the first example of using a sulfur-containing ligand in the catalytic C-H borylation process. It provides a rapid, efficient, and economical method for the preparation of organoboron compounds In the experiment, the researchers used many compounds, for example, Methyl 2-chloro-4-fluorobenzoate (cas: 85953-29-3Product Details of 85953-29-3).

Methyl 2-chloro-4-fluorobenzoate (cas: 85953-29-3) belongs to organic chlorides. An organic chloride is an organic compound containing at least one covalently bonded atom of chlorine. Their wide structural variety and divergent chemical properties lead to a broad range of names and applications. Aliphatic organochlorides are often alkylating agents as chlorine can act as a leaving group, which can result in cellular damage.Product Details of 85953-29-3

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Discovery of a Potent and Selective ATAD2 Bromodomain Inhibitor with Antiproliferative Activity in Breast Cancer Models was written by Winter-Holt, Jon J.;Bardelle, Catherine;Chiarparin, Elisabetta;Dale, Ian L.;Davey, Paul R. J.;Davies, Nichola L.;Denz, Christopher;Fillery, Shaun M.;Guerot, Carine M.;Han, Fujin;Hughes, Samantha J.;Kulkarni, Meghana;Liu, Zhaoqun;Milbradt, Alexander;Moss, Thomas A.;Niu, Huijun;Patel, Joe;Rabow, Alfred A.;Schimpl, Marianne;Shi, Junjie;Sun, Dongqing;Yang, Dejian;Guichard, Sylvie. And the article was included in Journal of Medicinal Chemistry in 2022.Synthetic Route of C7H5ClN2O4 This article mentions the following:

ATAD2 is an epigenetic bromodomain-containing target which is overexpressed in many cancers and has been suggested as a potential oncol. target. While several small mol. inhibitors have been described in the literature, their cellular activity has proved to be underwhelming. In this work, we describe the identification of a novel series of ATAD2 inhibitors by high throughput screening, confirmation of the bromodomain region as the site of action, and the optimization campaign undertaken to improve the potency, selectivity, and permeability of the initial hit. The result is compound 5 (AZ13824374)(I), a highly potent and selective ATAD2 inhibitor which shows cellular target engagement and antiproliferative activity in a range of breast cancer models. In the experiment, the researchers used many compounds, for example, Methyl 6-chloro-5-nitronicotinate (cas: 59237-53-5Synthetic Route of C7H5ClN2O4).

Methyl 6-chloro-5-nitronicotinate (cas: 59237-53-5) belongs to organic chlorides. Organic chlorides can cause corrosion in pipelines, valves and condensers, and cause catalyst poisoning. The hydrocarbon processing industry (HPI) and others are affected by damage caused by these substances. Alkyl chlorides readily react with amines to give substituted amines. Alkyl chlorides are substituted by softer halides such as the iodide in the Finkelstein reaction.Synthetic Route of C7H5ClN2O4

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics