Tag: M.W=100-150

Kumar, Manoj; Pandey, Sushil K.; Chaudhary, Neha; Mishra, Anand; Gupta, Deepshikha published the artcile< Highly efficient method for the synthesis of substituted benzimidazoles using sodium metabisulfite adsorbed on silica gel>, Application In Synthesis of 212268-13-8, the main research area is benzimidazole preparation green chem; benzaldehyde heterocyclization phenylenediamine sodium metabisulfite silica.

A simple efficient and economical method is established to synthesize N-(un)substituted benzimidazoles from the corresponding benzaldehydes and N-(un)substituted o-phenylenediamines in moderate to excellent yields using sodium metabisulfite adsorbed on silica gel in ethanol. Most of the reactions are completed at ambient temperature with easy product isolation.

Results in Chemistry published new progress about Aldehydes Role: RCT (Reactant), RACT (Reactant or Reagent). 212268-13-8 belongs to class pyridine-derivatives, and the molecular formula is C5H6FN3, Application In Synthesis of 212268-13-8.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Yakovlev, Ivan A.; Mikhailov, Artem A.; Eremina, Julia A.; Klyushova, Lyubov S.; Nadolinny, Vladimir A.; Kostin, Gennadiy A. published the artcile< Nitric oxide release and related light-induced cytotoxicity of ruthenium nitrosyls with coordinated nicotinate derivatives>, Application In Synthesis of 93-60-7, the main research area is synthesis ruthenium nitrosyl nicotinate complex nitric oxide release; ruthenium nitrosyl nicotinate complex photoinduced cytotoxicity.

The synthetic approaches for the preparation of trans(NO,OH)-cis(NO2,NO2)-[RuNO(L)2(NO2)2OH], where L = Et nicotinate (1) and Me nicotinate (2), are reported. The structures of the complexes were characterized by x-ray diffraction and analyzed by Hirshfeld surface anal. Both compounds show a nitric oxide release reaction under 445 or 532 nm irradiation of DMSO solutions, which was studied by combined UV-visible- (UV-visible), IR- (IR), and EPR spectroscopy and d. functional theory (DFT) calculations The charge transfer from the OH-Ru-NO chain and nitrite ligands to the antibonding orbitals of Ru-NO is responsible for the photo-cleavage of the ruthenium-nitrosyl bond. The elimination of NO leads to a side reaction, the protonation of the parent hydroxyl compound The cytotoxicity and photo-induced cytotoxicity investigations of both compounds on the breast adenocarcinoma cell line MCF-7 reveal that (1) and (2) are cytotoxic with IC50 values of 27.5 ± 2.8μM and 23.3 ± 0.3μM, resp. Also, (1) shows an increase of the toxicity after light irradiation by 7 times (IC50 = 4.1 ± 0.1), which makes it a prominent target for deeper biol. investigations.

Dalton Transactions published new progress about Antitumor agents. 93-60-7 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO2, Application In Synthesis of 93-60-7.

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

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

Ju, Zhao-Yang; Song, Li-Na; Chong, Ming-Ben; Cheng, Dang-Guo; Hou, Yang; Zhang, Xi-Ming; Zhang, Qing-Hua; Ren, Lan-Hui published the artcile< Selective Aerobic Oxidation of Csp3-H Bonds Catalyzed by Yeast-Derived Nitrogen, Phosphorus, and Oxygen Codoped Carbon Materials>, HPLC of Formula: 350-03-8, the main research area is ketone ester preparation green chem regioselective; carbon hydrogen bond activation aerobic oxidation; yeast nitrogen phosphorus oxygen codoped carbon material catalyst.

Nitrogen, phosphorus and oxygen codoped carbon catalysts were successfully synthesized using dried yeast powder as pyrolysis precursor. The yeast-derived heteroatom-doped carbon (yeast@C) catalysts exhibited outstanding performance in the oxidation of Csp3-H bonds to ketones and esters giving excellent products yields (up to 98% yield) without organic solvents at low O2 pressure (0.1 MPa). The catalytic oxidation protocol exhibited broad range of substrates (38 examples) with good functional group tolerance, excellent regioselectivity and synthetic utility. The yeast-derived heteroatom-doped carbon catalysts showed good reusability and stability after recycle six times without any significant loss of activity. Exptl. results and DFT calculations proved the important role of N-oxide (N+-O-) on the surface of yeast@C and a reasonable carbon radical mechanism.

Journal of Organic Chemistry published new progress about C-H bond activation. 350-03-8 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO, HPLC of Formula: 350-03-8.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Li, Xiaotong; He, Yihui; Kepenekian, Mikael; Guo, Peijun; Ke, Weijun; Even, Jacky; Katan, Claudine; Stoumpos, Constantinos C.; Schaller, Richard D.; Kanatzidis, Mercouri G. published the artcile< Three-Dimensional Lead Iodide Perovskitoid Hybrids with High X-ray Photoresponse>, Formula: C6H8N2, the main research area is lead iodide perovskitoid hybrid 3D high X ray photoresponse; X ray detector lead iodide perovskitoid hybrid; crystal structure lead iodide perovskitoid hybrid.

Large organic A cations cannot stabilize the 3D perovskite AMX3 structure because they cannot be accommodated in the cubo-octahedral cage (do not follow the Goldschmidt tolerance factor rule), and they generally template low-dimensional structures. Here we report that the large dication aminomethylpyridinium (AMPY) can template novel 3D structures which resemble conventional perovskites. They have the formula (xAMPY)M2I6 (x = 3 or 4, M = Sn2+ or Pb2+) which is double of the AMX3 formula. However, because of the steric requirement of the Goldschmidt tolerance factor rule, it is impossible for (xAMPY)M2I6 to form proper perovskite structures. Instead, a combination of corner-sharing and edge-sharing connectivity is adopted in these compounds leading to the new 3D structures. DFT calculations reveal that the compounds are indirect band gap semiconductors with direct band gaps presenting at slightly higher energies and dispersive electronic bands. The indirect band gaps of the Sn and Pb compounds are ~1.7 and 2.0 eV, resp., which is slightly higher than the corresponding AMI3 3D perovskites. The Raman spectra for the compounds are diffuse, with a broad rising central peak at very low frequencies around 0 cm-1, a feature that is characteristic of dynamical lattices, high anharmonicity, and dissipative vibrations very similar to the 3D AMX3 perovskites. Devices of (3AMPY)Pb2I6 crystals exhibit clear photoresponse under ambient light without applied bias, reflecting a high carrier mobility (μ) and long carrier lifetime (τ). The devices also exhibit sizable X-ray generated photocurrent with a high μτ product of ~1.2 x 10-4 cm2 /V and an X-ray sensitivity of 207 μC·Gy-1·cm-2.

Journal of the American Chemical Society published new progress about Band structure. 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, Formula: C6H8N2.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Ferreira, Joana T.; Pina, Joao; Ribeiro, Carlos A. F.; Fernandes, Rosa; Tome, Joao P. C.; Torres, Tomas; Rodriguez-Morgade, M. Salome published the artcile< A ruthenium phthalocyanine functionalized with a folic acid unit as a photosensitizer for photodynamic therapy: Synthesis, characterization and in vitro evaluation>, Category: pyridine-derivatives, the main research area is ruthenium phthalocyanine functionalization folic acid photosensitizer photodynamic therapy.

A folate-targeted ruthenium(II) phthalocyanine (Ru(FA-Py)(DMSO)(PEG)8Pc), endowed with a pyridyl ligand functionalized with one folic acid unit (FA-Py) at one of the two axial coordination sites, and a dimethylsulfoxide (DMSO) ligand coordinated to the other axial position, resp., is described. In order to enhance its biocompatibility, the RuPc is donated with eight PEG chains attached at the peripheral positions. The observed singlet oxygen quantum yields of the PS measured in DMSO and in water are of 0.74 and 0.36, resp., in line with those observed for other RuPcs bearing comparable axial and peripheral substitution. In vitro PDT activity of the compound has been evaluated in HT-1376 human bladder cancer cell line. Ru(FA-Py)(DMSO)(PEG)8Pc revealed a slightly higher cellular uptake than those observed for the corresponding carbohydrate-substituted PSs and a better photodynamic activity compared to the glucose-functionalized RuPc.

Journal of Porphyrins and Phthalocyanines published new progress about Biocompatibility. 3731-53-1 belongs to class pyridine-derivatives, and the molecular formula is C6H8N2, Category: pyridine-derivatives.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Ma, Yulu; Tang, Huaijun; Dong, Xueyan; Wang, Kaimin; Liu, Manhong; Wang, Yuna published the artcile< A dual-functional 3D coordination polymer as a luminescent sensor for acetone in an aqueous medium and detecting the temperature>, Safety of 3-(Methoxycarbonyl)pyridine, the main research area is cadmium carboxybenzylcarboxypyridinium pyridinylethane preparation luminescent sensor acetone; crystal structure cadmium carboxybenzylcarboxypyridinium pyridinylethane coordination polymer.

A novel coordination polymer, {[Cd4(Ccbp)3(dpe)4·4H2O]·(ClO4)5·4H2O} (1) (Ccbp = 3-carboxy-1-(3-carboxybenzyl)pyridin-1-ium, dpe = 1,2-di(pyridin-4-yl)ethane), was synthesized under hydrothermal conditions by a zwitterionic organic ligand and dipyridine ligand, and was fully characterized. Coordination polymer 1 with a pyridine cation basic skeleton can be used as the 1st potential dual-function luminescence sensing material for the selective, sensitive and recyclable sensing of acetone mols. in aqueous phase and for the quant. detection of ultra-low temperatures of 10 to 70 K.

Inorganic Chemistry Communications published new progress about Crystal structure. 93-60-7 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO2, Safety of 3-(Methoxycarbonyl)pyridine.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Mentana, Annalisa; Camele, Ippolito; Mang, Stefania M.; De Benedetto, Giuseppe E.; Frisullo, Salvatore; Centonze, Diego published the artcile< Volatolomics approach by HS-SPME-GC-MS and multivariate analysis to discriminate olive tree varieties infected by Xylella fastidiosa>, Synthetic Route of 93-60-7, the main research area is HSSPME GCMS multivariate analysis volatile olive tree Xylella infection; HS-SPME-GC-MS; Xylella fastidiosa; multivariate analysis; olive tree; volatiles.

Xylella fastidiosa (Xf) is a pathogenic bacterium that causes diseases in olive trees. Therefore, anal. methods for both the characterization of the host/pathogen interaction and infection monitoring are needed. Volatile organic compounds (VOCs) are emitted by plants relate to their physiol. state, therefore VOCs monitoring can assist in detecting stress or infection states before visible signs are present. In this work, the headspace-solid phase microextraction-gaschromatog.-mass spectrometry (HS-SPME-GC-MS) technique was used for the first time to highlight VOCs differences between healthy and Xf-infected olive trees. VOCs from olive tree twig samples were extracted and analyzed by HS-SPME-GC-MS, and hence identified by comparing the exptl. linear retention indexes with the reference values and by MS data obtained from NIST library. Data were processed by principal component anal. (PCA) and anal. of variance (ANOVA). The HS-SPME step was optimized in terms of adsorbent phase and extraction time. HS-SPME-GC-MS technique was applied to the extraction and anal. of VOCs of healthy and Xf-infected olive trees. More than 100 compounds were identified and the differences between samples were evidenced by the multivariate anal. approach. The results showed the marked presence of Me esters in Xf-infected samples, suggesting their probable involvement in the mechanism of diffusible signal factor. The proposed approach represents an easy and solvent-free method to evaluate the presence of Xf in olive trees, and to evidence volatiles produced by host/pathogen interactions that could be involved in the defensive mechanism of the olive tree and/or in the infective action of Xf.

Phytochemical Analysis published new progress about Acids Role: ANT (Analyte), ANST (Analytical Study). 93-60-7 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO2, Synthetic Route of 93-60-7.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem

Pan, Xiaolin; Wang, Hao; Li, Cuiyu; Zhang, John Z. H.; Ji, Changge published the artcile< MolGpka: A Web Server for Small Molecule pKa Prediction Using a Graph-Convolutional Neural Network>, Related Products of 350-03-8, the main research area is web server MolGpka small mol pKa prediction neural network.

PKa is an important property in the lead optimization process since the charge state of a mol. in physiol. pH plays a critical role in its biol. activity, solubility, membrane permeability, metabolism, and toxicity. Accurate and fast estimation of small mol. pKa is vital during the drug discovery process. We present MolGpKa, a web server for pKa prediction using a graph-convolutional neural network model. The model works by learning pKa related chem. patterns automatically and building reliable predictors with learned features. ACD/pKa data for 1.6 million compounds from the ChEMBL database was used for model training. We found that the performance of the model is better than machine learning models built with human-engineered fingerprints. Detailed anal. shows that the substitution effect on pKa is well learned by the model. MolGpKa is a handy tool for the rapid estimation of pKa during the ligand design process. The MolGpKa server is freely available to researchers and can be accessed at https://xundrug.cn/molgpka.

Journal of Chemical Information and Modeling published new progress about Aliphatic acids Role: PRP (Properties), THU (Therapeutic Use), BIOL (Biological Study), USES (Uses). 350-03-8 belongs to class pyridine-derivatives, and the molecular formula is C7H7NO, Related Products of 350-03-8.

Referemce:
Pyridine – Wikipedia,
Pyridine | C5H5N – PubChem