Month: January 2023

Chemometrical analysis of substituent effects. XIII. Comparison of substituent effects on dissociation and chemical shift in ¹³C NMR spectra of mono- and disubstituted benzoic acids was written by Kulhanek, Jiri;Pytela, Oldrich;Lycka, Antonin. And the article was included in Collection of Czechoslovak Chemical Communications in 2000.SDS of cas: 5344-49-0 This article mentions the following:

The ¹³C chem. shifts have been measured of the carboxyl carbon atoms for all the 2-, 3-, and 4-substituted benzoic acids with H, CH₃, CH₃O, F, Cl, Br, I, and NO₂ substituents, as well as for all 3,4-, 3,5-, and 2,6-disubstituted benzoic acids with combinations of CH₃, CH₃O, Cl (or Br), NO₂ substituents and for sym. 2,6-disubstituted derivatives with Et, EtO, PrO, i-PrO, and BuO substituents. The chem. shifts of carboxylic group carbon atoms of the 3- and 4-substituted derivatives show correlation only with the substituent constants σ₁. For the 2-substituted derivatives was found the dependence only on σ₁ and on the υ constant describing steric effects (s = 0.122, R = 0.996, without the CH₃ derivative which has a distinct anisotropic effect). The substituent effects on the carboxylic carbon chem. shift show additivity with 3,4-, 3,5-, and 2,6-substituents, and the 2,6-disubstituted derivatives show a linear synergic effect of substituents due obviously to the steric hindrance to resonance. Application of the principal component anal. to the data matrix involving all the combinations of mono- and disubstitution involving the above-mentioned substituents has proved an identical substituent effect from all the positions on the chem. shift described by one latent variable, steric effects and anisotropic behavior of Me at the 2 and 2,6 positions being predominantly described by the second latent variable (with the total explained variability of 99.5%). Comparison of substituent effects on the chem. shift of carboxylic carbon with that on the dissociation constant measured in the same solvent has confirmed the anisotropy due to ortho Me group, the ortho halogen substituents in monosubstituted derivatives also having a different effect. The dependence of chem. shift on pK_a was not very close for the derivatives studied (s = 1.005, R = 0.690). The inclusion of anisotropy of ortho alkyl group by means of an indicator variable improved the correlation (s = 0.533, R = 0.925), and omitting of 2-F, 2-Cl, 2-Br, and 2-I substituents gave a regression without deviating points (s = 0.352, R = 0.968). In the experiment, the researchers used many compounds, for example, 2-Chloro-6-nitrobenzoic acid (cas: 5344-49-0SDS of cas: 5344-49-0).

2-Chloro-6-nitrobenzoic acid (cas: 5344-49-0) 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. Aliphatic organochlorides are often alkylating agents as chlorine can act as a leaving group, which can result in cellular damage.SDS of cas: 5344-49-0

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

Kinetics and mechanism of oxidation of diethylene glycol by N-chlorosaccharin in cetyltrimethylammonium bromide catalyzed system was written by Sharma, Vandana;Sharma, K. V.;Bhagwat, V. W.. And the article was included in Physical Chemistry: An Indian Journal in 2007.Quality Control of 2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide This article mentions the following:

The kinetics and mechanism of Cetyltrimethylammonium bromide catalyzed oxidation of diethylene glycol [2,2′-oxydiethanol] by N-chlorosaccharin in aqueous acetic acid medium in presence of perchloric acid have been investigated at 318-338 K temperature range. The reaction has first order dependence on N-chlorosaccharin concentration The reaction rate follows fractional order kinetics with respect to [diethylene glycol] with excess concentration of other reactants. The micelle effect due to Cetyltrimethylammonium bromide- a cationic surfactant has been studied. The change in ionic strength shows negligible salt effect. The dielec. effect is found to be pos. Addition of one of the product saccharin retards the reaction rate. Activation parameters are calculated from the Arrhenious plot. A possible mechanism consistent with the exptl. results has been proposed. In the experiment, the researchers used many compounds, for example, 2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide (cas: 14070-51-0Quality Control 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. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Quality Control of 2-Chlorobenzo[d]isothiazol-3(2H)-one 1,1-dioxide

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

Structural transition and enhanced magnetic, optical and photocatalytic properties of novel Ce-Ni co-doped BiFeO₃ nanoparticles was written by Kebede, Mekonnen Tefera;Devi, Sheela;Tripathi, Babita;Chauhan, Sunil;Dillu, Venus. And the article was included in Materials Science in Semiconductor Processing in 2022.Reference of 61-73-4 This article mentions the following:

Bi1-xCexFe1-xNixO3 (x = 0%, 4%, 6% and 8%) samples were synthesized using sol-gel method to study strategically the influence of Ce-Ni co-doping on structural, vibrational, magnetic, optical and photocatalytic properties utilizing various techniques. XRD showed that whole samples crystallized in single-phase as well as revealed a huge lattice distortion with rising Ce-Ni co-substitution content. A structural phase change from rhombohedral to orthorhombic occurred at the co-substitution sample with x = 8%, confirmed by XRD and the Rietveld refinement as well as Raman anal. EDS anal. evidenced the existence of Bi, Fe, Ce as well as Ni concentrations in the co-substitution samples with stoichiometric proportion. Crystallinity is noted to be raised when Ce-Ni is co-substitution in BiFeO3 (BFO). Ce-Ni co-doped in BiFeO3 significantly induced improvement of ferromagnetic property, which was shown by the drastic rising with a maximum saturation (Ms) magnetization values of 2.741 emu/g. The optical energy bandgap was sharply reduced with the Ce-Ni co-substitution concentration It was found that Ce3+ and Ni2+ co-substitution enormously impacted the photocatalytic efficiency of undoped BFO. Furthermore, with the increase of Ce-Ni co-doping into BFO up to 6%, the photocatalytic efficiency was maximized. The photocatalytic feasibility mechanism of Ce-Ni co-substitution BFO was discussed in detail. We have noted in this work that the fascinating properties in co-substituted BiFeO3 give the feasibility of producing a novel functional device. In the experiment, the researchers used many compounds, for example, 3,7-Bis(dimethylamino)phenothiazin-5-ium chloride (cas: 61-73-4Reference of 61-73-4).

3,7-Bis(dimethylamino)phenothiazin-5-ium chloride (cas: 61-73-4) 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. Alkyl chlorides are versatile building blocks in organic chemistry. While alkyl bromides and iodides are more reactive, alkyl chlorides tend to be less expensive and more readily available.Reference of 61-73-4

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

Unveiling the Growth of Polyamide Nanofilms at Water/Organic Free Interfaces: Toward Enhanced Water/Salt Selectivity was written by Zhou, Shenghua;Long, Li;Yang, Zhe;So, Sik Lui;Gan, Bowen;Guo, Hao;Feng, Shien-Ping;Tang, Chuyang Y.. And the article was included in Environmental Science & Technology in 2022.Recommanded Product: 4422-95-1 This article mentions the following:

The permeance and selectivity of a reverse osmosis (RO) membrane are governed by its ultrathin polyamide film, yet the growth of this critical film during interfacial polymerization (IP) has not been fully understood. This study investigates the evolution of a polyamide nanofilm at the aqueous/organic interface over time. Despite its thickness remaining largely constant (~15 nm) for the IP reaction time ranging from 0.5 to 60 min, the d. of the polyamide nanofilm increased from 1.25 to 1.36 g cm^-3 due to the continued reaction between diffused m-phenylenediamine and dangling acyl chloride groups within the formed polyamide film. This continued growth of the polyamide nanofilm led to a simultaneous increase in its crosslinking degree (from 50.1 to 94.3%) and the healing of nanosized defects, resulting in a greatly enhanced rejection of 99.2% for NaCl without sacrificing water permeance. Using humic acid as a mol. probe for sealing membrane defects, the relative contributions of the increased crosslinking and reduced defects toward better membrane selectivity were resolved, which supports our conceptual model involving both enhanced size exclusion and healed defects. The fundamental insights into the growth mechanisms and the structure-property relationship of the polyamide nanofilm provide crucial guidance for the further development and optimization of high-performance RO membranes. In the experiment, the researchers used many compounds, for example, Trimesoylchloride (cas: 4422-95-1Recommanded Product: 4422-95-1).

Trimesoylchloride (cas: 4422-95-1) 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. 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.Recommanded Product: 4422-95-1

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

A facile approach to the synthesis of 3,4-disubstituted-2-aminothiazolium derivatives through the use of a “volatilizable” support was written by Li, Yangmei;Giulianotti, Marc;Houghten, Richard A.. And the article was included in Tetrahedron Letters in 2010.Reference of 6590-96-1 This article mentions the following:

A facile solid-phase synthetic approach to the synthesis of amino acid-derived 3,4-disubstituted 2-aminothiazolium derivatives starting from Boc- and Fmoc-protected amino acids was reported. Functionalized aminomethylphenyl silica gel was used as a volatilizable support. The products were cleaved with 10% HF and were obtained in high yields and purities. In the experiment, the researchers used many compounds, for example, 2,4-Dichlorophenylisothiocyanate (cas: 6590-96-1Reference of 6590-96-1).

2,4-Dichlorophenylisothiocyanate (cas: 6590-96-1) 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. 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).Reference of 6590-96-1

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

Facile Synthesis, Crystal Structure, DFT Calculation and Biological Activities of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazol-5 (4H)-one (5) was written by Saleem, Muhammad;Rafiq, Muhammad;Jeong, Yeon Ki;Cho, Dae Won;Kim, Chong-Hyeak;Seo, Sung-Yum;Choi, Chang-Shik;Hong, Seong-Karp;Lee, Ki Hwan. And the article was included in Medicinal Chemistry (Sharjah, United Arab Emirates) in 2018.Reference of 6834-42-0 This article mentions the following:

The synthesis, characterization and exploration of biol. profile of 4-(2-fluorophenyl)-3-(3-methoxybenzyl)-1H-1,2,4-triazole-5(4H)-one I was reported. The tautomeric interconversion of the compound I was observed by the single crystal XRD and DFT anal. N-(2-fluorophenyl)-2-[2-(3-methoxyphenyl)acetyl]hydrazine carboxamide was synthesized by the condensation of 2-(3-methoxyphenyl)acetohydrazide with 1-fluoro-2-isocyanatobenzene. The dehydrocyclization of N-(2-fluorophenyl)-2-[2-(3-methoxyphenyl)acetyl]hydrazine carboxamide yielded target compound I by refluxing in 2 N aqueous sodium hydroxide solutions The target compound I was characterized by FTIR, ¹H-NMR, ¹³C-NMR, single crystal X-ray diffraction anal. and DFT calculation The enzymic assay measurements were carried out by using a microplate reader (OPTI Max, Tunable Microplate Reader; Wavelength range: 340-850nm; for 96-well plates) while DFT calculation was performed by Gaussian 09 package. The XRD result and DFT calculations showed that compound I predominantly existed in thione conformation and crystallized in the triclinic system of P-1 space group. Furthermore, for the practical applicability of synthesized compound I, the in-vitro acetylcholinesterase as well as α-glucosidase inhibition activities were performed and found moderate enzyme inhibition potential comparable with that of reference inhibitors. This study was helpful for future design and development of potent enzyme inhibitor to control Alzheimer’s as well as diabetic disease. The DFT and single crystal XRD anal. data was helpful for understanding the mechanism of drug binding and its mode of action. In the experiment, the researchers used many compounds, for example, 2-(3-Methoxyphenyl)acetyl chloride (cas: 6834-42-0Reference of 6834-42-0).

2-(3-Methoxyphenyl)acetyl chloride (cas: 6834-42-0) 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.Reference of 6834-42-0

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

Effect of Cassia auriculata (C.auriculate) leaves extract for the bio synthesis of Ag NPs and its investigation of antioxidant activity was written by Nawaz, M. Prem;Mohamed, S. Raja;Palanivelu, M.;Rafi, K. Mohamed;Ayeshamariam, A.. And the article was included in Journal of Bionanoscience in 2018.Quality Control of 1-Chlorooctadecane This article mentions the following:

On the basis of phytochem. tests on the different extracts of the powd. form of the whole plant parts of Cassia auriculata it is investigated that the plant has a number of phytochem. constituents like alkaloids, carbohydrates, tannins, phenols, gums and mucilage, fixed oils and fats, saponins, proteins, volatile oils, flavonoids and steroids. Cassia auriculata leaves extract acts as reducing agent to prepare silver NPs, the source materials are silver nitrate, by using biosynthesis Ag NPs were prepared Reduced silver NPs are having the size of nearly 59 nm, XRD anal. explains the structural studies of the prepared NPs, UV-Vis studies interferes the absorbance values of NPs. Quant. phytochem. anal. of Cassia auriculata and antioxidant activity results was discussed. In the experiment, the researchers used many compounds, for example, 1-Chlorooctadecane (cas: 3386-33-2Quality Control of 1-Chlorooctadecane).

1-Chlorooctadecane (cas: 3386-33-2) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. 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).Quality Control of 1-Chlorooctadecane

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

3-Substituted thiophenes. III. Antihistaminics of the N-3-thenylethylenediamine series was written by Campaigne, E.;LeSuer, William M.. And the article was included in Journal of the American Chemical Society in 1949.Reference of 36157-41-2 This article mentions the following:

2-Chloro-3-methylthiophene (I) (66 g.) in 150 ml. CCl₄, treated with 88.5 g. (CH₂CO)₂NBr (II) and 1 g. Bz₂O₂ and refluxed 8 hrs., gives 75% 2-chloro-3-thenyl bromide, b₁ 88°, n²²_D 1.6119; the hexamethylenetetramine salt (m. 165°, 84%) on distillation with steam yields 25% 2-chloro-3-thenaldehyde, b_1-2 100-2°, m. 25°, n²⁰_D 1.5908 (2,4-dinitrophenylhydrazone, orange, m. 214°); oxidation with Ag₂O in ether gives 75% 2-chloro-3-thenoic acid, m. 163°. 2-Bromo-3-methylthiophene with II yields 65% 2-bromo-3-thenyl bromide, b₇ 113°, n²⁰_D 1.6241; the hexamethylenetetramine salt (m. 171-2°, 75%) on steam distillation yields 15% 2-bromo-3-thenaldehyde, m. 34° (2,4-dinitrophenylhydrazone, orange, m. 230.5°); 2-bromo-3-thenoic acid m. 178-9°, 78%. 3-Methylthiophene (296 g.), added (3 hrs.) to 810 g. SO₂Cl₂ (total refluxing 5 hrs.), gives 8% I and 63% 2,5-di-Cl derivative (III), b₁₁ 65°, n²⁰_D 1.5560. III and II give 69% 2,5-dichloro-3-thenyl bromide, b₄ 104.5-6°, n²⁰_D 1.6177; the hexamethylenetetramine salt [m. 178-80° (decomposition), 90%] yields a crude aldehyde, which gives 11.4% 2,5-dichloro-3-thenoic acid, m. 146.5-7.5°. NaNH₂ (3.12 g.) in 50 ml. PhMe, treated dropwise with 12 g. 2-(dimethylaminoethylamino)pyridine, refluxed 2 hrs., treated dropwise at 50° with 21 g. 3-thenyl bromide, refluxed 2 hrs., poured into 150 ml. H₂O, the PhMe layer extracted with 5% HCl, and the HCl layer saturated with K₂CO₃ and extracted with ether, gives 31.4% 2-[3-thenyl-(2-dimethylaminoethyl)amino]pyridine (IV), yellow, m. 169-72°, n²⁰_D 1.5915. (Halo-3-thenyl) derivatives of IV: 2-Cl b₁ 156-8°, n²⁰_D 1.5950, 28%; 2-Br b₁ 177-9°, n²⁰_D 1.6590, 20%; 2,5-di-Cl b₁ 179-81°, n²⁰_D 1.5968, 38%. IV (106 g.) in 500 ml. iso-PrOH and 34 ml. concentrated HCl give 86% of the HCl salt, m. 169.5-70°. In the experiment, the researchers used many compounds, for example, 2,5-Dichlorothiophene-3-carboxylic acid (cas: 36157-41-2Reference of 36157-41-2).

2,5-Dichlorothiophene-3-carboxylic acid (cas: 36157-41-2) 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. Aliphatic organochlorides are often alkylating agents as chlorine can act as a leaving group, which can result in cellular damage.Reference of 36157-41-2

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

Synthesis and Structure-Activity Relationships of Novel 7-Substituted 1,4-Dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridine-3-carboxylic Acids as Antitumor Agents. Part 1 was written by Tomita, Kyoji;Tsuzuki, Yasunori;Shibamori, Koh-ichiro;Tashima, Masanori;Kajikawa, Fumie;Sato, Yuji;Kashimoto, Shigeki;Chiba, Katsumi;Hino, Katsuhiko. And the article was included in Journal of Medicinal Chemistry in 2002.Recommanded Product: Ethyl 3-(2,6-Dichloro-5-fluoro-3-pyridyl)-3-oxopropionate This article mentions the following:

Title compounds, e.g. I (R = H₂NCH₂CH₂NH, 1-pyrrolidinyl, 3-hydroxy-1-pyrrolidinyl), possess moderate cytotoxic activity. Structure-activity relationships of title compounds were investigated by changing substituents at N-1 and C-7 positions and the core ring structure itself and evaluated the synthesized compounds against several murine and human tumor cell lines. The 2-thiazolyl group at the N-1 position of the naphthyridine structure is the best substituent for antitumor activity and regarding core ring structure, the naphthyridine derivative is the most active followed by pyridopyrimidine analog. At the C-7 position, aminopyrrolidine derivatives are more effective than other amines or thioether derivatives I (R = 3-amino-4-methoxy-1-pyrrolidinyl, 3-amino-3-methyl-1-pyrrolidinyl, 3-aminopyrrolidinyl) were determined to be effective in vitro and in vivo antitumor assays, and their activity was comparable to that of etoposide. In the experiment, the researchers used many compounds, for example, Ethyl 3-(2,6-Dichloro-5-fluoro-3-pyridyl)-3-oxopropionate (cas: 96568-04-6Recommanded Product: Ethyl 3-(2,6-Dichloro-5-fluoro-3-pyridyl)-3-oxopropionate).

Ethyl 3-(2,6-Dichloro-5-fluoro-3-pyridyl)-3-oxopropionate (cas: 96568-04-6) belongs to organic chlorides. Organochlorines stimulate the central nervous system and cause convulsions, tremor, nausea, and mental confusion. Examples are dichlorodiphenyltrichloroethane (DDT), chlordane, lindane, endosulfan, and dieldrin. 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: Ethyl 3-(2,6-Dichloro-5-fluoro-3-pyridyl)-3-oxopropionate

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

Identification of Novel d-Amino Acid Oxidase Inhibitors by in Silico Screening and Their Functional Characterization in Vitro was written by Katane, Masumi;Osaka, Naoko;Matsuda, Satsuki;Maeda, Kazuhiro;Kawata, Tomonori;Saitoh, Yasuaki;Sekine, Masae;Furuchi, Takemitsu;Doi, Issei;Hirono, Shuichi;Homma, Hiroshi. And the article was included in Journal of Medicinal Chemistry in 2013.Application In Synthesis of 3-Chloro-2,6-difluorobenzoic acid This article mentions the following:

D-Amino acid oxidase (DAO) is a degradative enzyme that is stereospecific for d-amino acids, including d-serine and d-alanine, which are potential coagonists of the N-methyl-d-aspartate (NMDA) receptor. Dysfunction of NMDA receptor-mediated neurotransmission has been implicated in the onset of various mental disorders such as schizophrenia. Hence, a DAO inhibitor that augments the brain levels of d-serine and/or d-alanine and thereby activates NMDA receptor function is expected to be an antipsychotic drug, for instance, in the treatment of schizophrenia. In the search for potent DAO inhibitor(s), a large number of compounds were screened in silico, and several compounds were estimated as candidates. These compounds were then characterized and evaluated as novel DAO inhibitors in vitro. The results reported in this study indicate that some of these compounds are possible lead compounds for the development of a clin. useful DAO inhibitor and have the potential to serve as active site probes to elucidate the structure-function relationships of DAO. In the experiment, the researchers used many compounds, for example, 3-Chloro-2,6-difluorobenzoic acid (cas: 225104-76-7Application In Synthesis of 3-Chloro-2,6-difluorobenzoic acid).

3-Chloro-2,6-difluorobenzoic acid (cas: 225104-76-7) 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. 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.Application In Synthesis of 3-Chloro-2,6-difluorobenzoic acid

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