Month: October 2022

Li, Jun-Xia; Du, Zhong-Xiang; Zhang, Lu-Lu; Liu, Duo-Li; Pan, Qiu-Yue published the artcile< Doubly mononuclear co-crystal and oxalato-bridged binuclear copper compounds containing flexible 2-((3,5,6-trichloropyridin-2-yl)oxy)acetate tectons: Synthesis, crystal analysis and magnetic properties>, Quality Control of 366-18-7, the main research area is copper trichloropyridinyloxyacetate oxalato bipyridine preparation crystal structure.

Two new Cu compounds, [Cu(3,5,6-tcpa)2(H2O)4]·[Cu(3,5,6-tcpa)2(H2O)2] (1) and [Cu2(3,5,6-tcpa)2(2,2′-bipy)2(oxa)]·2EtOH (2) (3,5,6-Htcpa = 2-((3,5,6-trichloro pyridin-2-yl)oxy)acetic acid, 2,2′-bipy = 2,2′-bipyridine, oxa = oxalate dianion), were synthesized by solvothermal method and systematically characterized. Single-crystal x-ray diffraction anal. show that 1 is an interesting double mononuclear co-crystal and consists of two discrete and stereochem. different complexes: one octahedral, the other tetrahedral about the Cu centers. While for 2, two equivalent Cu ions are in square pyramidal geometry and linked by oxalate anion forming a novel binuclear cluster. The O-H···O H bonds, Cl···Cl halogen bonds and/or π···π stacking interactions play an important part in construction of the 3-dimensional networks for 1 and 2. The magnetic measurements indicate that there is weak antiferromagnetic coupling between two Cu ions in 1 and 2. Notably, compound 2 also can be obtained in a higher yield with 1 as one of the starting material and the driving force for this transition process was carefully discussed.

Inorganica Chimica Acta published new progress about Antiferromagnetic exchange. 366-18-7 belongs to class pyridine-derivatives, and the molecular formula is C10H8N2, Quality Control of 366-18-7.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Ngcephe, Ayanda M.; Sinha, Manish Kumar; Purcell, Walter published the artcile< Solvent extraction and separation of palladium from platinum group elements: Synthesis and characterization of 2-mercaptopyridine N-oxide-palladium (II) complex>, COA of Formula: C5H4NNaOS, the main research area is palladium solvent extraction mercaptopyridine oxide sodium salt crystal structure.

Platinum group elements (PGEs) are known for their similar chem. properties, which complicates their isolation and separation from mineral ores and recycled products such as autocatalysts. Therefore, this study investigated the separation of PGEs (except Os) in a synthetic autocatalyst mixture using 2-mercaptopyridine N-oxide sodium salt (NaPT) as an extractant. Solvent extraction was performed with an aqueous mixture containing Pt, Pd, Rh, Ir and Ru and NaPT in the presence of toluene, which produced a pink organic layer. An ICP anal. indicated a complete absence of Pd in the orange aqueous layer. The extractions were repeated with different [HCl] and [PT-] and the anal. results confirmed the complete extraction of Pd from the mixture The formation of a Pd(PT)2 complex in the pink product was confirmed with IR, 1H and 13C NMR. Pd(OAc)2 reacted with NaPT in DMF to form pink crystals, which were suitable for crystallog. The pink crystals were also characterized with IR, 1H and 13C and identical to the product isolated after solvent extraction The crystal structure indicated the isolation of the square planar Pd(PT)2·DMF complex, which crystalized in the monoclinic P21/n space group with four mols. per unit cell. The two PT- ligands in the complex bonded with the sulfur atoms (and also the oxygen atoms) cis with respect to each other, with the S-Pd-S and O-Pd-O bond angles at 96.27(5) and 91.08(14)° resp. The two Pd-S bonds distances were 2.2443(13) and 2.2416(15) Å. The selective and complete isolation of Pd from a mixture of PGE using NaPT can be extremely useful in the recovery of Pd from autoctalaysts and other mixed PGE waste materials.

Journal of Molecular Structure published new progress about Crystal structure (of Pd(PT)2 complex). 3811-73-2 belongs to class pyridine-derivatives, and the molecular formula is C5H4NNaOS, COA of Formula: C5H4NNaOS.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Chowdhury, Budhadeb; Mondal, Monohar Hossain; Barman, Milan Krishna; Saha, Bidyut published the artcile< A study on the synthesis of alkaline copper(III)-periodate (DPC) complex with an overview of its redox behavior in aqueous micellar media>, Category: pyridine-derivatives, the main research area is copper periodate preparation stability redox behavior micellar media.

The Cu(III)-periodate (DPC) was synthesized in an alk. medium. The stability of this complex is significantly dependent on the pH of the medium; studies reported its stability in alk. media. The stability of DPC was studied in different surfactant media for the 1st time. The + 3 oxidation state of Cu is very useful for its high potential value and thus a representative electron transfer reaction between long chain alc. (1-pentanol) and Cu(III) complex was monitored.

Research on Chemical Intermediates published new progress about Oxidation. 123-03-5 belongs to class pyridine-derivatives, and the molecular formula is C21H38ClN, Category: pyridine-derivatives.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Sun, Suqun; He, Min; Dai, Yuanwei; Li, Xin; Liu, Zhijun; Yao, Li published the artcile< Catalytic acetalization: an efficient strategy for high-value utilization of biodiesel-derived glycerol>, Formula: C9H13NO3S, the main research area is biodiesel derived glycerol acetalization ester sulfatefunctionalized ionic liquid catalyst.

In this study, an efficient process for high value utilization of biodiesel-derived glycerol was proposed via a simple reaction of acetalization catalyzed by novel catalysts of ester sulfatefunctionalized ionic liquids (ILs). The relationship between the IL structure and its catalytic activity was investigated. The effects of reaction conditions, and the substrate adaptability, were also carefully studied. The results demonstrate that ester sulfate-functionalized IL shows excellent catalytic activity on the acetalization of glycerol with aldehyde (ketone).Under the optimized condition, 87% glycerol conversion was obtained with 99% acetal selectivity when glycerol was condensed with cyclohexanone. In particular, 29% of product consists of six-membered compound, an important fine chem. and an excellent precursor in organic chem., because of the significant steric-hindrance effect of IL catalyst. Furthermore, the IL catalyst shows good recyclability where insignificant activity loss was exhibited even after six runs.

Catalysts published new progress about Acetalization. 21876-43-7 belongs to class pyridine-derivatives, and the molecular formula is C9H13NO3S, Formula: C9H13NO3S.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Nunez Alonso, David; Perez-Torralba, Marta; Claramunt, Rosa M.; Torralba, M. Carmen; Delgado-Martinez, Patricia; Alkorta, Ibon; Elguero, Jose; Roussel, Christian published the artcile< Regiospecific Synthesis and Structural Studies of 3,5-Dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones and Comparison with 1,3-Dihydro-2H-benzo[b][1,4]diazepin-2-ones>, Application of C5H6FN3, the main research area is regioselective preparation pyridodiazepinone; diaminopyridine Et aroylacetate cyclocondensation mol modeling.

Nine 3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-ones, some of which contain fluoro-substituents, have been regiospecifically prepared by reaction of 2,3-diaminopyridines with Et aroylacetates. In two cases, open intermediates have been isolated and these are related to the reaction pathway. The X-ray crystal structure of 1-methyl-4-phenyl-3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-one has been solved (formula, C15H13N3O; crystal system, monoclinic; space group, C2/c). This is an asym. unit constituted by a single nonplanar mol. and its conformational enantiomer due to the presence of the seven-membered diazepin-2-one moiety, which introduces a certain degree of torsion in the adjacent pyridine ring. The 1H, 13C, 15N, and 19F NMR spectra were obtained and the chem. shifts, together with those of the previously published 1,3-dihydro-2H-benzo[b][1,4]diazepin-2-ones, i.e., a total of 544 values, were successfully compared with the chem. shifts calculated at the gauge invariant AO (GIAO)/Becke, three-parameter, Lee-Yang-Parr (B3LYP)/6-311++G(d,p) level. The seven-membered ring inversion barrier in 5-benzyl-2-phenyl-3,5-dihydro-4H-pyrido[2,3-b][1,4]diazepin-4-one was determined and, in conjunction with the data from the literature, compared with the B3LYP/6-311++G(d,p) computed values. This allowed the determination of several structural effects. The rotation about the exocyclic N1-CR bond was also calculated and its dynamic properties were discussed.

ACS Omega published new progress about Crystal structure. 212268-13-8 belongs to class pyridine-derivatives, and the molecular formula is C5H6FN3, Application of C5H6FN3.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Xia, Chunnian; Yao, Zhengguang; Xu, Lijuan; Zhang, Wannian; Chen, Haihu; Zhuang, Chunlin published the artcile< Structure-based bioisosterism design of thio-benzoxazepinones as novel necroptosis inhibitors>, Reference of 19346-45-3, the main research area is necroptosis bioisosterism design thiobenzoxazepinones; Bioisosterism; Chirality; Necroptosis; Thio-benzoxazepinone.

Necroptosis is reported to play a critical role in contributing to a variety of human pathologies. The benzoxazepinone GSK′772 is a potent necroptosis inhibitor optimized using a hit from a DNA-encoded library, which is currently in phase II clin. trials for psoriasis, rheumatoid arthritis, and ulcerative colitis. In the present study, the bioisosterism strategy was applied to replace the amide and benzene ring of GSK′772 based on the co-crystal structure of GSK′772 with its binding target RIPK1. As a result, the novel thio-benzoxazepinones exhibited higher anti-necroptosis activity in a human HT-29 cell necroptosis model. The effect on anti-necroptosis activity by the chirality was significantly reduced in the thio-benzoxazepinones, which was explained by the ligand conformation calculation Among these analogs, compound 11 (S) and 12 (R) specifically inhibited necroptosis rather than apoptosis with EC50 values of 2.8 and 22.6 nM. They blocked necrosome formation by inhibiting the phosphorylation of RIPK1, RIPK3 and MLKL in necroptotic cells. Collectively, the highly potent thio-benzoxazepinones represent promising lead structures for further development of necroptosis-related diseases.

European Journal of Medicinal Chemistry published new progress about Cell survival. 19346-45-3 belongs to class pyridine-derivatives, and the molecular formula is C6H5FN2O2, Reference of 19346-45-3.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Szlavik, Zoltan; Csekei, Marton; Paczal, Attila; Szabo, Zoltan B.; Sipos, Szabolcs; Radics, Gabor; Proszenyak, Agnes; Balint, Balazs; Murray, James; Davidson, James; Chen, Ijen; Dokurno, Pawel; Surgenor, Allan E.; Daniels, Zoe Marie; Hubbard, Roderick E.; Le Toumelin-Braizat, Gaetane; Claperon, Audrey; Lysiak-Auvity, Gaelle; Girard, Anne-Marie; Bruno, Alain; Chanrion, Maia; Colland, Frederic; Maragno, Ana-Leticia; Demarles, Didier; Geneste, Olivier; Kotschy, Andras published the artcile< Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor>, Category: pyridine-derivatives, the main research area is S64315 discovery Mcl1 inhibitor anticancer.

Myeloid cell leukemia 1 (Mcl-1) has emerged as an attractive target for cancer therapy. It is an antiapoptotic member of the Bcl-2 family of proteins, whose upregulation in human cancers is associated with high tumor grade, poor survival, and resistance to chemotherapy. Here we report the discovery of our clin. candidate S64315, a selective small mol. inhibitor of Mcl-1. Starting from a fragment derived lead compound, we have conducted structure guided optimization that has led to a significant (3 log) improvement of target affinity as well as cellular potency. The presence of hindered rotation along a biaryl axis has conferred high selectivity to the compounds against other members of the Bcl-2 family. During optimization, we have also established predictive PD markers of Mcl-1 inhibition and achieved both efficient in vitro cell killing and tumor regression in Mcl-1 dependent cancer models. The preclin. candidate has drug-like properties that have enabled its development and entry into clin. trials.

Journal of Medicinal Chemistry published new progress about Antitumor agents. 329214-79-1 belongs to class pyridine-derivatives, and the molecular formula is C11H16BNO2, Category: pyridine-derivatives.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Araujo, Jose Weliton de Oliveira; Moura-Moreira, Mayra; Del Nero, Jordan published the artcile< Electronic transport via DTF-NEGF at bipyridine junctions with 1D organic electrodes>, Name: 2,4-Bipyridine, the main research area is bipyridine junction electronic transport electrode field effect transistor.

In this work, we study the properties of electronic transport in mol. junctions formed by bipyridine isomers as central region coupled at electrodes of carbyne wires. Through calculations of first principles, based on D. Functional Theory (DFT), combined with Non-Equilibrium Green′s Functions (NEGF), we obtain important properties such as elec. current, differential conductance, transmission, and eigenchannels. The results showed that the presence of nitrogen atoms in the mol.-electrode interface strongly affects the coupling of the junction, providing better electronic conduction; this is corroborated by the transmission eigenchannels. The transport properties analyzed revealed that in bipyridine bridges, devices with carbyne electrodes, presented better performance when compared to other works that used metallic electrodes (Au, Ag, and Cu) or graphene nanoribbons electrodes. The devices proposed showed a Field Effect Transistor (FET) behavior when are formed by sym. isomers, whereas for asym. systems we obtained characteristics of Mol. Diode (MD).

Physica E: Low-Dimensional Systems & Nanostructures (Amsterdam, Netherlands) published new progress about Bias potential. 581-47-5 belongs to class pyridine-derivatives, and the molecular formula is C10H8N2, Name: 2,4-Bipyridine.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Guo, Jing-Yao; Minko, Yury; Santiago, Celine B.; Sigman, Matthew S. published the artcile< Developing Comprehensive Computational Parameter Sets To Describe the Performance of Pyridine-Oxazoline and Related Ligands>, Application In Synthesis of 1416819-91-4, the main research area is oxazoline pyridine quinoline ligand computational parameter set catalytic performance.

The applicability of computational descriptors extracted from metal pyridine-oxazoline complexes to relate both site and enantioselectivity to structural diversity was investigated. A group of computationally derived features (e.g., metal NBO charges, steric descriptors, torsion angles) were acquired for a library of pyridine-oxazoline ligands. Correlation studies were employed to examine steric/electronic features described by each descriptor, followed by application of the said descriptors in modeling the results of two reaction types, the site-selective redox-relay Heck reaction and the enantioselective Carroll rearrangement, affording simple, well-validated models. Through exptl. validation and extrapolation, parameters derived from ground state metal complexes were found to be advantageous over those from the free ligand.

ACS Catalysis published new progress about Bond angle, torsional. 1416819-91-4 belongs to class pyridine-derivatives, and the molecular formula is C13H15F3N2O, Application In Synthesis of 1416819-91-4.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Rassolov, Peter; Scigliani, Alfredo; Mohammadigoushki, Hadi published the artcile< Kinetics of shear banding flow formation in linear and branched wormlike micelles>, COA of Formula: C21H38ClN, the main research area is kinetics shear banding flow formation wormlike micelle.

We investigate the flow evolution of a linear and a branched wormlike micellar solution with matched rheol. in a Taylor-Couette (TC) cell using a combination of particle-tracking velocimetry, birefringence, and turbidity measurements. Both solutions exhibit a stress plateau within a range of shear rates. Under startup of a steady shear rate flow within the stress plateau, both linear and branched samples exhibit strong transient shear thinning flow profiles. However, while the flow of the linear solution evolves to a banded structure at longer times, the flow of the branched solution transitions to a curved velocity profile with no evidence of shear banding. Flow-induced birefringence measurements indicate transient birefringence banding with strong micellar alignment in the high shear band for the linear solution The transient flow-induced birefringence is stronger for the branched system at an otherwise identical Wi. At longer times, the birefringence bands are replaced by a chaotic flow reminiscent of elastic instabilities. Visualization of the flow-induced turbidity in the velocity gradient-vorticity plane reveals quasi-steady banding with a turbidity contrast between high and low shear bands in the linear solution However, the turbidity evolves uniformly within the gap of the TC cell for the branched solution, corroborating the non-banded quasi-steady velocimetry results. Finally, we show that while elastic instabilities in the linear solution emerge in the high shear band, the flow of branched solution at high Wi becomes unstable due to end effects, with growing end regions that ultimately span the entire axial length of the TC cell.

Soft Matter published new progress about Chemical chains, wormlike. 123-03-5 belongs to class pyridine-derivatives, and the molecular formula is C21H38ClN, COA of Formula: C21H38ClN.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem