Author: tianli

Singh, A. K. published the artcileNear ab initio quality molecular electrostatic potential maps using hybridization displacement charges at PM3 level and effects of geometrical changes in amino groups, Quality Control of 17236-59-8, the publication is International Journal of Quantum Chemistry (2001), 82(6), 299-312, database is CAplus.

Charge distributions, dipole moments, and mol. electrostatic potentials (MEP) around several mols. consisting of carbon, nitrogen, oxygen, fluorine, sulfur, and chlorine atoms were studied using the PM3 semiempirical method and the results compared with those obtained using ab initio calculations at the RHF/6-31G^** level. Relative MEP values near different atoms can be obtained using hybridization displacement charges (HDC) obtained by employing PM3 d. matrixes that usually agree quite satisfactorily with the ab initio ones. Positions of ab initio MEP min. are correctly located and the corresponding relative MEP values usually correctly predicted using the PM3(HDC) charges distributed continuously in three dimensions according to the forms of squares of valence s AOs. The necessary parameters for HDC calculations using the PM3 method were optimized. Within the frameworks of both PM3 and AM1 methods the π electrons or lone pairs associated with amino group nitrogen atoms and ring atoms can be satisfactorily treated in different situations.

International Journal of Quantum Chemistry published new progress about 17236-59-8. 17236-59-8 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Alcohol, name is Thiophen-3-ol, and the molecular formula is C13H26N2, Quality Control of 17236-59-8.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Shuto, Ayumi published the artcileπ-Extended Planarized Triphenylboranes with Thiophene Spacers, Application of 5,5′-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene, the publication is Organic Letters (2013), 15(24), 6234-6237, database is CAplus and MEDLINE.

Planarized triphenylboranes extended with thiophene or bithiophene spacers were synthesized, which showed intense fluorescences in solution and reversible redox waves for reduction in cyclic voltammetry. Organic light-emitting diodes (OLEDs) using these compounds as an electron-transporting material were fabricated.

Organic Letters published new progress about 239075-02-6. 239075-02-6 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Boronic acid and ester,Boronate Esters, name is 5,5′-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene, and the molecular formula is C17H19N3O6, Application of 5,5′-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2′-bithiophene.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Ohmura, Toshimichi published the artcileIridium-Catalyzed C(sp³)-H Addition of Methyl Ethers across Intramolecular Carbon-Carbon Double Bonds Giving 2,3-Dihydrobenzofurans, Application of 2-Hydroxy-4-(trifluoromethyl)benzoic acid, the publication is Advanced Synthesis & Catalysis (2019), 361(19), 4448-4453, database is CAplus.

Intramol. addition of an O-Me C(sp³)-H bond across a carbon-carbon double bond occurs in the iridium-catalyzed reaction of Me 2-(propen-2-yl)phenyl ethers 2-MeC(=CH₂)-4-R-3-R¹-2-R²C₆HOMe (R = H, Me, Cl, t-Bu; R¹ = H, Me, MeO, CF₃; R² = H, Me, Ph, t-Bu, Br; R¹R² = CH=CH-CH=CH). The Ir/(S)-DTBM-SEGPHOS catalyst promotes the reaction efficiently in toluene at 110-135 °C to afford 3,3-dimethyl-2,3-dihydrobenzofurans I. Enantioselective C(sp³)-H addition is achieved in the reaction of Me 2-(1-siloxyethenyl)phenyl ethers 2-TBSOC(=CH₂)-4-R³-3-R⁴-2-R⁵C₆HOMe (R³ = H, Cl, t-Bu; R⁴ = H, MeO; R⁵ = H, Me, MeO, t-Bu, Cl; R⁴R⁵ = CH=CH-CH=CH), affording enantioenriched 3-hydroxy-2,3-dihydrobenzofuran derivatives II with up to 96% ee.

Advanced Synthesis & Catalysis published new progress about 328-90-5. 328-90-5 belongs to alcohols-buliding-blocks, auxiliary class Trifluoromethyl,Fluoride,Carboxylic acid,Benzene,Phenol, name is 2-Hydroxy-4-(trifluoromethyl)benzoic acid, and the molecular formula is C8H5F3O3, Application of 2-Hydroxy-4-(trifluoromethyl)benzoic acid.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Kikukawa, Yuji published the artcileA discrete octahedrally shaped [Ag₆]⁴⁺ cluster encapsulated within silicotungstate ligands, SDS of cas: 597-52-4, the publication is Chemical Communications (Cambridge, United Kingdom) (2013), 49(4), 376-378, database is CAplus and MEDLINE.

By the reaction of TBA₄H₄[γ-SiW₁₀O₃₆] (TBA = Bu₄N) with AgOAc (OAc = acetate) using dimethylphenylsilane as a reductant in acetone, a unique polyoxometalate containing a discrete octahedrally shaped [Ag₆]⁴⁺ cluster, TBA₈[Ag₆(γ-H₂SiW₁₀O₃₆)₂]·5H₂O (1), could be synthesized, and the mol. structure was determined 1 Could act as an efficient (pre)catalyst for the hydrolytic oxidation of structurally diverse silanes including aromatic, double bond-containing, and aliphatic ones which could be converted into the corresponding silanols in excellent yields.

Chemical Communications (Cambridge, United Kingdom) published new progress about 597-52-4. 597-52-4 belongs to alcohols-buliding-blocks, auxiliary class Aliphatic Chain, name is Triethylsilanol, and the molecular formula is C6H16OSi, SDS of cas: 597-52-4.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Mitsudo, Koichi published the artcileSynthesis of 3-Benzo[b]thienyl 3-Thienyl Ether via an Addition-Elimination Reaction and Its Transformation to an Oxygen-Fused Dithiophene Skeleton: Synthesis and Properties of Benzodithienofuran and Its π-Extended Derivatives, Recommanded Product: Thiophen-3-ol, the publication is Organic Letters (2017), 19(11), 2821-2824, database is CAplus and MEDLINE.

The synthesis of 3-benzo[b]thienyl 3-thienyl ether and its dehydrogenative cyclization leading to benzodithienofuran (BDTF; [1]benzothieno[3,2-b]thieno[2,3-d]furan) are described for the first time. Further transformation of BDTF to more π-extended BDTF derivatives and their fundamental phys. properties are also studied.

Organic Letters published new progress about 17236-59-8. 17236-59-8 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Alcohol, name is Thiophen-3-ol, and the molecular formula is C4H4OS, Recommanded Product: Thiophen-3-ol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Li, Shengke published the artcileSupramolecular Modulation of Antibacterial Activity of Ambroxol by Cucurbit[7]uril, Application of trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride, the publication is ChemPlusChem (2020), 85(4), 679-683, database is CAplus and MEDLINE.

Supramol. encapsulation by cucurbit[7]uril (CB[7]) was recently demonstrated to provide a simple and efficient method for antibacterial activity regulation of antibiotics. In this work, CB[7] was shown to form binary host-guest complex with ambroxol hydrochloride (ABX), a clin. mucokinetic and expectorant drug, which was reported to exhibit certain antibacterial activity. ¹H NMR titration and isothermal titration calorimetry experiment results suggested that the 4-hydroxyl cyclohexylamine group of ABX was included inside the CB[7] cavity, with a binding constant K_a of (6.69±0.11)×10⁵ M^-1 in phosphate buffered saline (PBS) solution, thermodynamically driven by both enthalpy change and entropy. More importantly, ABX’s inhibitory activity (MIC₅₀) against bacillary strains towards Pseudomonas aeruginosa and Escherichia coli strains was decreased from (5.11±0.31)×10^-6 M^-1 and (2.63±0.34)×10^-5 M^-1 to zero upon encapsulation by CB[7], and was subsequently recovered to almost its original activity when a competitive guest, amantadine hydrochloride, for disassembling CB[7]-ABX complex, was added, suggesting that the antibacterial activity of ABX could be readily “turned off/on” upon its complexation and decomplexation with CB[7].

ChemPlusChem published new progress about 23828-92-4. 23828-92-4 belongs to alcohols-buliding-blocks, auxiliary class Membrane Transporter/Ion Channel,Sodium Channel, name is trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride, and the molecular formula is C13H19Br2ClN2O, Application of trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Kazmierczak, Andrzej published the artcileMechanism of kinetin-induced death of Vicia faba ssp. minor root cortex cells, Safety of 2-(((9H-Purin-6-yl)amino)methyl)-6-methylphenol, the publication is Scientific Reports (2021), 11(1), 23746, database is CAplus and MEDLINE.

Cell death (CD) may be induced by endogenous or exogenous factors and contributes to all the steps of plant development. This paper presents results related to the mechanism of CD regulation induced by kinetin (Kin) in the root cortex of Vicia faba ssp. minor. To explain the process, 6-(2-hydroxy-3-methylbenzylamino)purine (PI-55), adenine (Ad), 5′-amine-5′-deoxyadenosine (Ado) and N-(2-chloro-4-piridylo)-N′-phenylurea (CPPU) were applied to (i) block cytokinin receptors (CKs) and inhibit the activities of enzymes of CK metabolism, i.e., (ii) phosphoribosyltransferase, (iii) kinases, and (iv) oxidases, resp. Moreover, ethylene glycol-bis(β-aminoethyl ether)-N,N,N′,N′-tetraacetic acid (EGTA), lanthanum chloride (LaCl3), ruthenium red (RRed) and cyclosporine A (CS-A) were applied to (i) chelate extracellular calcium ions (Ca2+) as well as blocks of (ii) plasma-, (iii) endoplasmic reticulum- (ER) membrane Ca2+ ion channels and (iv) mitochondria- (MIT) Ca2+ ions release by permeability transition por (PTP), resp. The measured physiol. effectiveness of these factors was the number of living and dying cortex cells estimated with orange acridine (OA) and ethidium bromide (EB), the amounts of cytosolic Ca2+ ions with chlortetracycline (CTC) staining and the intensity of chromatin and Ca2+-CTC complex fluorescence, resp. Moreover, the role of sorafenib, an inhibitor of RAF kinase, on the vitality of cortex cells and ethylene levels as well as the activities of RAF-like kinase and MEK2 with Syntide-2 and Mek2 as substrates were studied. The results clarified the previously presented suggestion that Kin is converted to appropriate ribotides (5′-monophosphate ribonucleotides), which cooperate with the ethylene and Ca2+ ion signalling pathways to transduce the signal of kinetin-programmed cell death (Kin-PCD). Based on the present and previously published results related to Kin-PCD, the crosstalk between ethylene and MAP kinase signalling, as well as inhibitors of CK receptors and enzymes of their metabolism, is proposed.

Scientific Reports published new progress about 1122579-42-3. 1122579-42-3 belongs to alcohols-buliding-blocks, auxiliary class 5.6_Aromatics,Purines, name is 2-(((9H-Purin-6-yl)amino)methyl)-6-methylphenol, and the molecular formula is C13H13N5O, Safety of 2-(((9H-Purin-6-yl)amino)methyl)-6-methylphenol.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Wu, Yusen published the artcileRegulatory effect of root restriction on aroma quality of Red Alexandria grape, Synthetic Route of 106-25-2, the publication is Food Chemistry (2022), 131118, database is CAplus and MEDLINE.

To systematically study the impact of root restriction (RR) on the aroma quality of grape berry, in this study, free and bound compounds were investigated in ‘Red Alexandria’ grape skin and pulp produced with and without RR during development and ripening. Compared with the control, RR advanced the initiation of free-terpene synthesis and increased their concentrations at 14-18 wk post-flowering (wpf) by promoting the conversion of bound terpenes to free terpenes. In addition, RR significantly regulated the aromatic series at 14-18 wpf and advanced the date of aroma maturation. Network analyses indicated that the correlations among bound compounds were more conserved than those among free compounds, and the skin network displayed tight coordination compared with the pulp network. Terpenes were highly intercorrelated and played a core role in these networks. Finally, 10 bound compounds in pulp were screened out as indicators of the developmental timing of grape.

Food Chemistry published new progress about 106-25-2. 106-25-2 belongs to alcohols-buliding-blocks, auxiliary class Natural product, name is cis-3,7-Dimethyl-2,6-Octadien-1-Ol, and the molecular formula is C16H18Br2ClN3O3, Synthetic Route of 106-25-2.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts

Li, Lin published the artcileEnhancement of 2-keto-L-gulonic acid production using three-stage ventilation control strategy, Category: alcohols-buliding-blocks, the publication is Zhongguo Niangzao (2012), 31(4), 144-147, database is CAplus.

The aim of this study was to improve 2-keto-L-gulonic acid (2-KLG) production by Ketogulonicigenium vulgare and Bacillus megaterium. A three-stage ventilation control strategy was developed: the flask content was kept at 95 mL/750 mL during the first 10 h, and maintained at 95 mL/750 mL for the following 15 h, and then decreased to 70 mL/750 mL till the end of fermentation With this strategy, K. vulgare growth rate, B. megaterium growth rate and 2-KLG production were increased by 14.7%, 10.5% and 10.9%, resp., compared with those of the control.

Zhongguo Niangzao published new progress about 526-98-7. 526-98-7 belongs to alcohols-buliding-blocks, auxiliary class Sugar Units,Other Sugar Units, name is (3S,4R,5S)-3,4,5,6-Tetrahydroxy-2-oxohexanoic acid, and the molecular formula is C6H10O7, Category: alcohols-buliding-blocks.

Referemce:
https://en.wikipedia.org/wiki/Alcohol,
Alcohols – Chemistry LibreTexts