Month: December 2022

Redon, Sebastien published the artcileGreen Synthesis of Diaryl Selenides from Arylboronic Acids and Arylseleninic Acids, Application In Synthesis of 871332-95-5, the publication is Synlett (2022), 33(5), 483-487, database is CAplus.

A new method of deborylative selanylation using arylboronic acids and arylseleninic acids gave diaryl selenoethers and diarylselenoxide. The present approach required only equimolar arylseleninic acid and led selectively to selenoethers or selenoxides depending on the solvent. The method was metal-free, base- or oxidant-free, efficient, and environmentally friendly.

Synlett published new progress about 871332-95-5. 871332-95-5 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Nitrile,Boronic acid and ester,Benzene,Boronic Acids,Boronic acid and ester, name is (4-Chloro-3-cyanophenyl)boronic acid, and the molecular formula is C7H5BClNO2, Application In Synthesis of 871332-95-5.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Los, Johannes published the artcileHydrolytic dissociation constants of substituted 4-aminobenzoic acids, SDS of cas: 5204-46-6, the publication is Recueil des Travaux Chimiques des Pays-Bas (1967), 86(6), 609-21, database is CAplus.

The 4 individual pK values for 4-aminobenzoic acid, the following acids of the general formula 2,6,4-X(Y)(H2N)C6H2CO2H (X and Y given): H, Me; H, Cl; H, Br; H, NO2; H, OH; H, MeO; Me, Me; Et, Et; Cl, Cl; Br, Br; and 3,4-Br(H2N)C6H3CO2H are calculated from the pKI and pKII values. The hydrolytic dissociation constants, KI and KII, are determined in aqueous solutions at 50°. The effect of the CO2H group on the NH3+ → NH2 dissociation is discussed; large ΔpK1′ values are obtained for most of the acids. The effect of the CO2- group on the NH3+ → NH2 dissociation and mesomeric stabilization by CO2H and CO2- are also discussed.

Recueil des Travaux Chimiques des Pays-Bas published new progress about 5204-46-6. 5204-46-6 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Amine,Benzene, name is 4-Amino-2,6-dichlorobenzoic acid, and the molecular formula is C7H5Cl2NO2, SDS of cas: 5204-46-6.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Benmohammed, Abdelmadjid published the artcileSynthesis and antimicrobial activities of new thiosemicarbazones and thiazolidinones in indole series, COA of Formula: C7H6Cl2, the publication is Monatshefte fuer Chemie (2021), 152(8), 977-986, database is CAplus.

New thiosemicarbazones I [R¹ = H, 3-Cl, 4-F, etc.; R² = H, OMe] were synthesized via condensation of N-benzylindole-3-carboxaldehydes with N⁴-substituted thiosemicarbazides in excellent yield. These thiosemicarbazones I were reacted with Et bromoacetate to produce original heterocyclic-substituted indole derivatives possessing a 4-oxo-thiazolidine group II. Anal. IR and NMR spectra and elemental anal. were performed to reveal their structures. The antimicrobial activity of all synthesized compounds was evaluated for antibacterial activity in vitro against Gram-pos. and Gram-neg. bacteria. Antibacterial screening data showed that two compounds I and II demonstrated activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa. These preliminary results indicated that newly synthesized compounds such as I [R¹ = 3-Cl, R² = OMe] and II [R¹ = H, R² = H] showed a promising antibacterial potency.

Monatshefte fuer Chemie published new progress about 620-20-2. 620-20-2 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Benzyl chloride,Benzene, name is 3-Chlorobenzylchloride, and the molecular formula is C7H6Cl2, COA of Formula: C7H6Cl2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Kuchar, Miroslav published the artcileQuantitative relationships between the structure and inhibition of aggregation of thrombocytes in the group of arylaliphatic acids, Computed Properties of 33697-81-3, the publication is Cesko-Slovenska Farmacie (1983), 32(3-4), 116-21, database is CAplus and MEDLINE.

The distribution coefficients (P) of 51 previously prepared arylaliph. acids (I, II, III; R = H or Me; X = alkyl or alicyclic hydrocarbon, H, OH, alkoxy or halogenated hydrocarbon) were determined in an n-octanol-H₂O system or calculated from data available in the literature. The activity of the compounds in inhibiting the collagen-induced aggregation of human thrombocytes (C^A) was determined by comparison with that of ibuprofen. For the compounds having hydroxy or alkoxy substituents on the aryl group, the correlation between lipophilicity (log P) and the relative inhibitory activity (C^A) was described by the equation log (1/C^A) = 0.817 + 1.255 log P-0.167 (log P)²; for the remaining compounds, the equation was log (1/C^A) = 1.307 + 0.383 log P. The antiaggregative activity decreased with increasing chain length between the carboxyl and Ph groups. The activity increased in compounds with a branch on the acid α-carbon.

Cesko-Slovenska Farmacie published new progress about 33697-81-3. 33697-81-3 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Carboxylic acid,Benzene,Phenol, name is 3-Chloro-4-hydroxyphenylacetic acid, and the molecular formula is C8H7ClO3, Computed Properties of 33697-81-3.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Mirzaei, Hamid published the artcileEnhancing Electrospray Ionization Efficiency of Peptides by Derivatization, Product Details of C7H16ClNO2, the publication is Analytical Chemistry (2006), 78(12), 4175-4183, database is CAplus and MEDLINE.

With the advent of electrospray ionization mass spectrometry, the world was given a new way to look at complex peptide mixtures Identification of proteins via their signature peptides requires ionization of a representative portion of the peptides derived from proteins by proteolysis. Unfortunately, matrix effects prohibited electrospray ionization of many peptides. This paper describes the development of a new labeling reagent that simultaneously adds a permanent pos. charge to peptides and increases their hydrophobicity to enhance their ionization efficiency. The labeling agent is preactivated with N-hydroxysuccinimide to react with primary amines to form a peptide bond. In the most dramatic case, ionization efficiency of the peptide ADRDQYELLCLDNTRKPVDEYK increased 500-fold after derivatization as opposed to other peptides where ionization efficiency was impacted little. Ionization efficiency of peptides was enhanced roughly 10-fold in general by derivatization. Peptides of less than 500 Da experienced the greatest increase in ionization efficiency by derivatization. Poor ionization efficiency of native peptides was due more to their inherent structural properties than the matrix in which ionization occurs.

Analytical Chemistry published new progress about 6249-56-5. 6249-56-5 belongs to chlorides-buliding-blocks, auxiliary class Phase Transfer Catalyst,Inhibitor,Natural product, name is 3-Carboxy-N,N,N-trimethylpropan-1-aminium chloride, and the molecular formula is C7H16ClNO2, Product Details of C7H16ClNO2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Vikas published the artcileDoes electron-correlation has any role in the quantitative structure-activity relationships?, Quality Control of 350-30-1, the publication is Journal of Molecular Graphics & Modelling (2013), 7-16, database is CAplus and MEDLINE.

For developing quant. structure-activity relationships (QSARs), quantum-mech. mol. descriptors based on the state-of-the-art quantum-mech. methods such as Hartree-Fock (HF) method and d.-functional theory (DFT), are now routinely employed. The validity of these quantum-mech. methods, however, rests on the accurate estimation of electron-correlation energy. This work analyses the role of electron-correlation, using correlation energy as a mol. descriptor, in the QSARs. In particular, QSAR models, for the mutagenic activity of a set of nitrated polycyclic aromatic hydrocarbons (nitro-PAHs), are examined for the role of electron-correlation through state-of-the-art external validation parameters such as concordance correlation coefficient and recently proposed predictive squared correlation coefficients, namely, Q²_F1, Q²_F2, and Q²_F3 etc. The electron-correlation contribution to the highest occupied and LUMO (HOMO/LUMO) energies is also analyzed. QSAR models based on the semi-empirical quantum-mech. methods like PM6 and RM1 are also compared. It is found that the models, developed using electron-correlation contribution of the quantum-mech. descriptors, are not only robust but also relatively more predictive than those developed with the HF and DFT descriptors. The latter are found to be even less reliable than PM6 and RM1 descriptors based models, which show comparable robustness and predictivity with those developed using electron correlation based descriptors. The external predictivity of model based on semi-empirical descriptors can be improved if electron-correlation contribution of the quantum-mech. descriptors is explicitly included in the model. This work reports the first-ever use of electron-correlation energy and its contribution to the HOMO/LUMO energies as mol. descriptors.

Journal of Molecular Graphics & Modelling published new progress about 350-30-1. 350-30-1 belongs to chlorides-buliding-blocks, auxiliary class Fluoride,Chloride,Nitro Compound,Benzene, name is 3-Chloro-4-fluoronitrobenzene, and the molecular formula is C15H12O8, Quality Control of 350-30-1.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Salvanna, N. published the artcilePd(OAc)₂ catalyzed C-H activation of 1,3,4-oxadiazoles and their direct oxidative coupling with benzothiazoles and aryl boronic acids using Cu(OAc)₂ as an oxidant, Recommanded Product: 2-Chloro-4-methylphenylboronic acid, the publication is Tetrahedron (2013), 69(9), 2220-2225, database is CAplus.

The first direct oxidative coupling of 1,3,4-oxadiazoles with benzothiazoles has been accomplished using Pd(OAc)₂ as a catalyst and Cu(OAc)₂ as an oxidant. The similar combination of the catalyst and the oxidant has also been applied for direct arylation of 1,3,4-oxadiazoles with aryl boronic acids. Several novel oxadiazole derivatives e. g., I. II have been prepared in high yields following both the methods.

Tetrahedron published new progress about 145349-62-8. 145349-62-8 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Boronic acid and ester,Benzene,Boronic Acids, name is 2-Chloro-4-methylphenylboronic acid, and the molecular formula is C7H8BClO2, Recommanded Product: 2-Chloro-4-methylphenylboronic acid.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Ramana, Parikibanda Venkata published the artcileSynthesis of dihydrooxazoylarylisoxazoles by conventional and under microwave conditions, Recommanded Product: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid, the publication is European Journal of Chemistry (2011), 2(3), 300-307, database is CAplus.

The synthesis of series of 3-aryl-4-dihydrooxazolyl-5-Me trisubstituted isoxazoles I(R¹ = R² = H, Cl, R¹ = H, R² = Cl, R¹ = Cl, R² = F; R³ = R⁴ = H, Me, R³ = Me, iPr, R⁴ = H ) is reported, both under thermal and microwave conditions starting from various benzaldehydes. Benzaldehydes undergo oximation with hydroxylamine hydrosulfate to provide oximes that upon chlorination, followed by condensation with methylacetoacetate, resulted in the formation of esters. Hydrolysis of the esters to acids followed by treatment with PCl₅, resulted in the formation of acid chlorides that upon reaction with hydroxyamines, gave N-β-hydoxyalkyl amides. These on further reaction with SOCl₂, followed by cyclization with 2 N NaOH provided oxazoline substituted isoxazoles in good yields. The conversion acidchlorides to isoxazoles was also achieved by microwave irradiation in moderate to excellent yields, with shorter reaction times compared to the conventional thermal method.

European Journal of Chemistry published new progress about 3919-74-2. 3919-74-2 belongs to chlorides-buliding-blocks, auxiliary class Isoxazole,Fluoride,Chloride,Carboxylic acid,Benzene, name is 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid, and the molecular formula is C11H7ClFNO3, Recommanded Product: 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Ramana, P. Venkata published the artcileSynthesis of 1,2,3-triazole substituted isoxazoles via copper(I) catalyzed cycloaddition, Application In Synthesis of 3919-74-2, the publication is Journal of Heterocyclic Chemistry (2012), 49(3), 621-627, database is CAplus.

The synthesis of a series of 3,5-disubstituted isoxazole-4-carboxylic esters containing N-substituted 1,2,3-triazoles starting from various benzaldehydes was reported. Initially, the benzaldehydes underwent oximation with NH₂OH.HSO₄. Later, chlorination followed by condensation with AcCH₂CO₂Me and hydrolysis of the resulting ester afforded the resp. carboxylic acids, which on chlorination with PCl₅ gave the corresponding acid chlorides. Subsequent propargylation gave propargylic esters, which led to the title compounds on click reaction.

Journal of Heterocyclic Chemistry published new progress about 3919-74-2. 3919-74-2 belongs to chlorides-buliding-blocks, auxiliary class Isoxazole,Fluoride,Chloride,Carboxylic acid,Benzene, name is 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid, and the molecular formula is C11H7ClFNO3, Application In Synthesis of 3919-74-2.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics

Zawadowski, Teodor published the artcileSynthesis of 3-carboxy-2,7-dimethylfuro[2,3-f]benzofuran and some of its derivatives with expected pharmacological activity. I, Application In Synthesis of 4584-49-0, the publication is Acta Poloniae Pharmaceutica (1986), 43(1), 13-17, database is CAplus.

O-Alkylation of benzofuran I (R = H) with BrCH₂CO₂Et gave I (R = CH₂CO₂Et), which was saponified with KOH and cyclized (NaOAc in Ac₂O) to benzodifuran II. II was converted to Me, Et, and several tertiary 2-aminoalkyl esters, isolated as HCl salts.

Acta Poloniae Pharmaceutica published new progress about 4584-49-0. 4584-49-0 belongs to chlorides-buliding-blocks, auxiliary class Chloride,Salt,Amine,Aliphatic hydrocarbon chain, name is 2-Chloro-N,N-dimethylpropan-1-amine hydrochloride, and the molecular formula is C6H8N2O2S, Application In Synthesis of 4584-49-0.

Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics