Month: December 2022

Skvorcova, M. published the artcileIntramolecular cyclopropylmethylation via non-classical carbocations, Formula: C3H6O2, the publication is Organic & Biomolecular Chemistry (2017), 15(33), 6909-6912, database is CAplus and MEDLINE.

Cyclopropyl-cyclopropyl rearrangement was achieved selectively by intramol. trapping of cyclopropylmethyl carbenium ions with an internal nucleophile. This was exploited as a useful method for the introduction of a cyclopropyl group into complex mols. using readily accessible disubstituted cyclopropane intermediates.

Organic & Biomolecular Chemistry published new progress about 57044-25-4. 57044-25-4 belongs to alcohols-buliding-blocks, auxiliary class Epoxides,Chiral,Aliphatic hydrocarbon chain,Alcohol, name is (R)-Oxiran-2-ylmethanol, and the molecular formula is C4H6O3, Formula: C3H6O2.

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

Walker, Brandon published the artcileMolecular dynamics free energy simulations of ATP:Mg²⁺ and ADP:Mg²⁺ using the polarisable force field AMOEBA, Formula: C9H21NO3, the publication is Molecular Simulation (2021), 47(5), 439-448, database is CAplus and MEDLINE.

ATPases and GTPases are two important classes of protein that play critical roles in energy transduction, cellular signalling, gene regulation and catalysis. These proteins use cofactors such as nucleoside di and tri-phosphates (NTP, NDP) and can detect the difference between NDP and NTP which then induce different protein conformations. Mechanisms that drive proteins into the NTP or NDP conformation may depend on factors such as ligand structure and how Mg²⁺ coordinates with the ligand, amino acids in the pocket and water mols. Here, we have used the advanced electrostatic and polarisable force field AMOEBA and mol. dynamics free energy simulations (MDFE) to examine the various binding mechanisms of ATP:Mg²⁺ and ADP:Mg²⁺. We compared the ATP:Mg²⁺ binding with previous studies using non-polarisable force fields and exptl. data on the binding affinity. It was found that the total free energy of binding for ATP:Mg²⁺ (-7.00 2.13 kcal/mol) is in good agreement with exptl. values (-8.6 .2 kcal/mol) [1]. In addition, parameters for relevant protonation states of ATP, ADP, GTP and GDP have been derived. These parameters will allow for researchers to investigate biochem. phenomena involving NTP’s and NDP’s with greater accuracy than previous studies involving non-polarisable force fields.

Molecular Simulation published new progress about 122-20-3. 122-20-3 belongs to alcohols-buliding-blocks, auxiliary class Organic Pigment, name is Triisopropanolamine, and the molecular formula is C8H6ClN, Formula: C9H21NO3.

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

Zhang, Quan published the artcileCarboalumination-epoxide ring opening for the formation of 1,4-disubstituted (Z)-3,6-alkadienols, Related Products of alcohols-buliding-blocks, the publication is Chinese Journal of Chemistry (2013), 31(6), 773-778, database is CAplus.

Allylalumination of alkynes, i.e. forming Negishi’s (Z)-alkenyl dialkylalane, followed by alkenylation of epoxides provides 1,4-disubstituted (Z)-3,6-alkadienols. The alkenylation can be facilitated by the presence of a neighboring coordinating group in the epoxides. This “one-pot” approach was successfully applied in the large-scale production of the C(10)-C(15) fragment of 9,10-dehydroepothilone D, a synthetic epothilone analog as an anticancer agent in phase-2 clin. trials.

Chinese Journal of Chemistry published new progress about 57044-25-4. 57044-25-4 belongs to alcohols-buliding-blocks, auxiliary class Epoxides,Chiral,Aliphatic hydrocarbon chain,Alcohol, name is (R)-Oxiran-2-ylmethanol, and the molecular formula is C3H5BN2O2, Related Products of alcohols-buliding-blocks.

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

Yu, Mengmeng published the artcileVisible-light-promoted generation of hydrogen from the hydrolysis of silanes catalyzed by rhodium(III) porphyrins, Recommanded Product: Triethylsilanol, the publication is Organometallics (2015), 34(24), 5754-5758, database is CAplus.

Visible-light-promoted hydrolysis of hydrosilanes catalyzed by iodo[meso-tetrakis(4-methoxyphenyl)porphyrinato]rhodium [(TAP)Rh-I] to produce silanols and dihydrogen efficiently under mild conditions was reported. (TAP)Rh-H was observed as the key intermediate through stoichiometric activation of the Si-H bond by (TAP)Rh-I. Addition of water drove the stoichiometric activation of Si-H into catalysis.

Organometallics 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 C38H24F4O4P2, Recommanded Product: Triethylsilanol.

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

Yu, Mengmeng published the artcileHighly Efficient Generation of Hydrogen from the Hydrolysis of Silanes Catalyzed by [RhCl(CO)₂]₂, Computed Properties of 597-52-4, the publication is Inorganic Chemistry (2013), 52(19), 10741-10743, database is CAplus and MEDLINE.

Catalytic hydrolysis of silanes mediated by chlorodicarbonylrhodium(I) dimer [RhCl(CO)₂]₂ to produce silanols and dihydrogen efficiently under mild conditions is reported. Second-order kinetics and activation parameters are determined by monitoring the rate of dihydrogen evolution. The mixing of [RhCl(CO)₂]₂ and HSiCl₃ results in rapid formation of a rhodium silane σ complex.

Inorganic Chemistry 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 C11H14O2, Computed Properties of 597-52-4.

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

Huang, Li published the artcileDifferent photodegradation behavior of 4-tert-octylphenol under UV and VUV irradiation in aqueous solution, Related Products of alcohols-buliding-blocks, the publication is Journal of Photochemistry and Photobiology, A: Chemistry (2013), 69-77, database is CAplus.

Comparative study on 4-tert-octylphenol degradation under UV (253.7 nm) and VUV (combined 253.7 nm and 184.9 nm) radiation in aqueous solution was performed in laboratory scale(coating process) in this paper. Excitation light played the key role on 4-tert-octylphenol photodegradation 93.5% 4-tert-Octylphenol was decomposed after 20-min VUV radiation while only 49.5% degradation efficiency was achieved after 4-tert-octylphenol received UV radiation for the same irradiation time. Other factors influencing 4-tert-octylphenol degradation efficiency included solution pH, initial concentration and natural water constituents. Initial 4-tert-octylphenol concentration and pH exhibited different influence pattern on 4-tert-octylphenol degradation under UV and VUV radiation. 4-tert-Octylphenol photodegradation products were discerned by HPLC and GC-MS. 4-tert-octylcatechol was recognized as predominant photoproducts under both UV and VUV radiation. Trace amount of phenol was also detected when 4-tert-octylphenol was subjected to VUV radiation. Degradation of 4-tert-octylphenol upon UV radiation was, therefore, predicted to be initiated by the photoejection of an electron from excited 4-tert-octylphenol, whereas 4-tert-octylphenol photolysis upon VUV radiation may also involve the direct CC bond cleavage from excited 4-tert-octylphenol. No matter the excitation light wavelength, photopolymization process was found to occur at high initial 4-tert-octylphenol concentration Special attention should be paid to the photopolymerization phenomena during practical application of 4-tert-octylphenol photodegradation

Journal of Photochemistry and Photobiology, A: Chemistry published new progress about 1139-46-4. 1139-46-4 belongs to alcohols-buliding-blocks, auxiliary class Benzene,Phenol, name is 4-(2,4,4-Trimethylpentan-2-yl)benzene-1,2-diol, and the molecular formula is C14H22O2, Related Products of alcohols-buliding-blocks.

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

Zhou, Xufeng published the artcileEfficacy and safety of ambroxol hydrochloride in the treatment of secretory otitis media: a systematic review and meta-analysis, COA of Formula: C13H19Br2ClN2O, the publication is Annals of Translational Medicine (2022), 10(3), 142, database is CAplus and MEDLINE.

Secretory otitis media is a very common nonsuppurative inflammatory disease in otorhinolaryngol. Ambroxol hydrochloride helps to improve ciliary movement in the ear canal and promote the dissolution and discharge of secretions. However, its effect still lacks systematic evaluation. We conducted a meta-anal. of clin. studies to systematically evaluate the application effect of ambroxol hydrochloride. A computer-based search of the Chinese Biomedical Database (CBM), China National Knowledge Infrastructure (CNKI), PubMed, and Web of Science databases was conducted using the keywords “Ambroxol hydrochloride” & “secretory otitis media”. Randomized controlled trials published after 2015 were selected and then screened and analyzed using RevMan 5.4 software. Ten studies involving a total of 998 patients were included. Meta-anal. showed that adding ambroxol hydrochloride to the original glucocorticoid treatment improved therapeutic efficacy [odds ratio (OR) = 4.95, 95% confidence interval (CI): 3.27, 7.50, P<0.00001], reduced tympanic pressure after treatment [mean difference (MD) = -19.04, 95% CI: -22.72, -15.36, P<0.00001], and increased the pure tone threshold (MD =6.37, 95% CI: 5.36, 7.37, P<0.00001), without increasing adverse reactions (OR = 0.51, 95% CI: 0.14, 1.85, P=0.30). On the basis of the original treatment of secretory otitis media, adding ambroxol hydrochloride treatment improved the therapeutic effect, reduced tympanic pressure after treatment, and improved the pure tone threshold (hearing), without increasing adverse reactions.

Annals of Translational Medicine 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 C25H23NO4, COA of Formula: C13H19Br2ClN2O.

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

Hayashi, Ryuji published the artcileSynthesis and evaluation of novel heterocyclic MMP inhibitors, Synthetic Route of 17236-59-8, the publication is Bioorganic & Medicinal Chemistry Letters (2007), 17(24), 6864-6870, database is CAplus and MEDLINE.

A variety of novel heterocyclic compounds, e.g., I, were synthesized and evaluated for MMP inhibition. Broad spectrum inhibition of MMPs 1, 2, 9, and 12 was found with pyridinone-based compounds while N-heterocyclic triazoles and tetrazoles were largely ineffective. A highly selective tetrazole inhibitor for MMP-2 was discovered.

Bioorganic & Medicinal Chemistry 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, Synthetic Route of 17236-59-8.

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

Liu, Shengping published the artcileNickel-catalyzed oxidative dehydrogenative coupling of alkane with thiol for C(sp³)-S bond formation, SDS of cas: 4410-99-5, the publication is Tetrahedron Letters (2021), 152950, database is CAplus.

A nickel-catalyzed oxidative dehydrogenative coupling reaction of alkanes RH (R = 1-phenylethan-1-yl, cyclohexyl, tetrahydrofuran-2-yl, 1,4-dioxan-2-yl, etc.) with thiols R¹SH (R¹ = 4-methylphenyl, 2-naphthyl, octan-1-yl, benzo[d]thiazol-2-yl, etc.) for the construction of C(sp³)-S bond has been established, affording more than 50 alkyl thioethers RSR¹. Notably, pharmaceutical and agrochems., such as Provigil, Chlorbenside and Pyridaben, were readily synthesized by this approach. The sterically hindered ligand bathocuproine (BC) and disulfide which was formed in situ oxidation of thiol, efficiently avoiding nickel-catalyst poisoning. A set of mechanistic experiments disclose both Ni-catalyzed and Ni-free HAA processes.

Tetrahedron Letters published new progress about 4410-99-5. 4410-99-5 belongs to alcohols-buliding-blocks, auxiliary class Thiol,Benzene, name is 2-Phenylethanethiol, and the molecular formula is C8H10S, SDS of cas: 4410-99-5.

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

Tan, Xuerong published the artcileDevelopment and Validation of a Modified QuEChERS Method for the Analysis of Bisphenols in Meats by UPLC-MS/MS, Recommanded Product: 4,4′-Sulfonyldiphenol, the publication is Chromatographia (2022), 85(5), 433-445, database is CAplus.

Abstract: A reliable and affordable QuEChERS (quick, easy, cheap, effective, rugged, and safe) methodol. in combination with ultra-high performance liquid chromatog.-tandem mass spectrometry (UPLC-MS/MS) was successfully developed and validated for the determination of eight bisphenols (BPs) residues containing in meats (chicken, duck, beef, pork, fish, shrimp, and mutton). A novel QuEChERS method optimization was carried out in terms of process efficiency (PE), matrix effect (ME), and extraction recovery (RE). After a simple vortex extraction of the samples with acetonitrile, 1 g sodium acetate was used for salting out (NaAC), and 100 mg primary secondary amine (PSA) purifying reagents were used for purification The properties of the sorbents were assessed by the obtained parameters, such as matrix effect (ME), linearity, sensitivity, accuracy, and precision. Under the optimal conditions, BPs were well separated on an ACQUITY UPLC BEH C₁₈ column in 8 min by gradient elution, and exhibited a good linear relationship (R² > 0.9988) in the linear range. Moreover, the limits of detection (LODs) and the limits of quantification (LOQs) were located in the range of 0.01- 0.11μg/kg and 0.03 – 0.37μg/kg, resp. The developed method was satisfactory in terms of accuracy (relative recoveries: 76.1% – 113.7%) and precision (relative standard deviations below 10.3%). Finally, the developed method was successfully employed to identify and quantify BPs residues in 28 real meat samples. The proposed QuEChERS-UPLC-MS/MS method is simple, high efficiency, cost-effective, practical, and susceptible to being implemented in routine laboratories to quickly detect the BPs in meats (chicken, duck, beef, pork, fish, shrimp, and mutton). In this sense, the method is useful for obtaining BPs residue data to evaluate the contamination status of BPs in meat food and provide scientific support for scientific supervision.

Chromatographia published new progress about 80-09-1. 80-09-1 belongs to alcohols-buliding-blocks, auxiliary class Ploymers, name is 4,4′-Sulfonyldiphenol, and the molecular formula is C10H2F12NiO4, Recommanded Product: 4,4′-Sulfonyldiphenol.

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