Day: April 20, 2022

Product Details of 616-43-3. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Scientific investigation of the paint and adhesive materials used in the Western Han dynasty polychromy terracotta army, Qingzhou, China. Author is Wei, Shuya; Ma, Qinglin; Schreiner, Manfred.

A royal tomb of early period of the Western Han dynasty (206 B.C-8 A.D) was excavated by archaeologists in Qingzhou County, Shandong Province in 2006. Over 2000 polychromy terracotta soldiers, horses, chariots, servants etc. were unearthed from the tomb. All the terracotta figures are one quarter or one sixth as large as the livings, most of them were painted with well designed patterns. In order to gain complete information about the materials and techniques used for the polychromy on the terracotta army, five samples from the painted areas were taken. In addition, one sample from the area to adhere one leg to the polychromy horse body was also obtained. The anal. techniques applied include XRF, FTIR, Py-GC/MS and GC/MS. Chinese purple, cinnabar, lead red and ochre were used as pigments, while animal glue was identified as binding medium and adhesive in the polychromy terracotta army in the Han Dynasty. The results definitely will provide new evidence about the materials and technologies used in Han Dynasty. Especially, the binding medium identified is different in comparison with Qin Shihuang’s terracotta army (259-210 BC).

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The chemical properties of alicyclic heterocycles are similar to those of the corresponding chain compounds. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Synthesis, separation and UV/Vis spectroscopy of pyrazino-quinoxalinoporphyrazine macrocycles, the main research direction is zinc pyrazino quinoxalino porphyrazine macrocycle complex preparation.Application of 56413-95-7.

Unsym. metal-free and zinc complexes of pyrazino/quinoxalino-porphyrazines (PQP) bearing eight diethylamino groups were synthesized by statistical tetramerization of 2,3-bis(diethylamino)quinoxaline-6,7-dicarbonitrile and 5,6-bis(diethylamino)pyrazine-2,3-dicarbonitrile in lithium butanolate. For this purpose, a new heteroatom-substituted quinoxaline precursor, 2,3-dichloroquinoxaline-6,7-dicarbonitrile, was prepared and characterized. It is a flexible starting material for new building blocks of quinoxaline-6,7-dicarbonitrile derivatives All the PQPs (including adjacent and opposite isomers) from the statistical mixture were detected and separated by column chromatog. on silica and characterized by MALDI-TOF mass spectrometry, IR, UV/visible and NMR spectroscopy. The effect of the insertion of benzene rings into the tetrapyrazinoporphyrazine (TPP) system is discussed. Each benzene ring insertion into the TPP system causes a bathochromic shift of 22 nm; the dependence is linear. The final tetra[6,7]quinoxalinoporphyrazines were red shifted to 744 and 763 nm for the zinc and metal-free derivative, resp. Splitting of the Q-band was observed for PQPs with lower symmetry.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Kopecky, Kamil; Zimcik, Petr; Novakova, Veronika; Miletin, Miroslav; Musil, Zbynek; Stribna, Jana researched the compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile( cas:56413-95-7 ).Quality Control of 5,6-Dichloropyrazine-2,3-dicarbonitrile.They published the article 《The synthesis and characterization of metal-free, unsymmetrical azaphthalocyanines with hydroxy groups and their complex formation with pyridine》 about this compound( cas:56413-95-7 ) in Dyes and Pigments. Keywords: azaphthalocyanine pyridine complex preparation dye. We’ll tell you more about this compound (cas:56413-95-7).

Three, unsym. metal-free azaphthalocyanines (AzaPc) were prepared using the statistical condensation of 5,6-bis(diethylamino)-pyrazine-2,3-dicarbonitrile (A) and the pyrazinedicarbonitrile (B) substituted with alkylamine chains bearing one or two hydroxy groups. The desired AAAB type, metal-free compounds were isolated, purified and characterized; the compounds contain one or two hydroxy groups that can be modified with suitable ligands. The mechanism leading to the unusual formation of a new morpholine ring during the preparation of some pyrazinedicarbonitriles is explained. Metal-free AzaPcs form a proton-transfer complex with two mols. of pyridine, this complex formation being accompanied by a change of solution color from purple to blue. The complex is formed directly with two mols. of pyridine, one on either side of the macrocycle. The rate constants of this process were found to be of the order ∼10-4 s-1; the rate of complex formation was not the same for all compounds and may depend on the AzaPc structure. The influence of hydroxy groups on the rate constant was not confirmed.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: cis-4-Aminocyclohexane carboxylic acid(SMILESS: N[C@H]1CC[C@H](CC1)C(O)=O,cas:3685-23-2) is researched.HPLC of Formula: 56413-95-7. The article 《Synthesis and properties of 2-azabicyclo[2:2:2]octan-3-one and 6-azabicyclo[3:2:1]octan-7-one》 in relation to this compound, is published in Rigas Tehniskas Universitates Zinatniskie Raksti, Serija 1: Materialzinatne un Lietiska Kimija. Let’s take a look at the latest research on this compound (cas:3685-23-2).

Optimal reaction conditions for the synthesis of lactams of cis-3- and -4-ACH acids and their derivatives were determined 1H NMR spectral data confirmed different configuration of lactams of cis-3- and cis-4-derivatives Possibility to apply lactams for the separation of cis- and trans-isomers was investigated.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Novakova, Veronika; Miletin, Miroslav; Filandrova, Tereza; Lenco, Juraj; Ruzicka, Ales; Zimcik, Petr researched the compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile( cas:56413-95-7 ).HPLC of Formula: 56413-95-7.They published the article 《Role of Steric Hindrance in the Newman-Kwart Rearrangement and in the Synthesis and Photophysical Properties of Arylsulfanyl Tetrapyrazinoporphyrazines》 about this compound( cas:56413-95-7 ) in Journal of Organic Chemistry. Keywords: zinc phthalocyanine complex preparation fluorescence; crystal structure bisarylsulfanyl pyrazinedicarbonitrile. We’ll tell you more about this compound (cas:56413-95-7).

Conditions for the Newman-Kwart rearrangement of phenols into thiophenols were studied in relation to the bulkiness of substituents at the 2 and 6 positions of the starting phenol derivative with an emphasis on eliminating side reactions. Thiophenols with different 2,6-disubstitution patterns (including hydrogen, Me, iso-Pr or tert-Bu groups) were used for the synthesis of 5,6-bis(arylsulfanyl)pyrazine-2,3-dicarbonitriles that underwent cyclotetramerization leading to the corresponding zinc tetrapyrazinoporphyrazines (TPyzPz), aza-analogs of phthalocyanines. Several methods for the cyclotetramerization were attempted to eliminate problematic side reactions. Magnesium butoxide is the most suitable cyclotetramerization agent and afforded TPyzPzs in reasonable yields of ∼30% under mild conditions. The varying arrangements of the peripheral substitutions resulting from the different bulkiness of the substituents were demonstrated by the x-ray structures of the pyrazine-2,3-dicarbonitriles. The prepared zinc arylsulfanyl TPyzPzs showed an absorption maximum at a Q-band over 650 nm, fluorescence quantum yields between 0.078 and 0.20, and singlet oxygen quantum yields ranging 0.58-0.69. TPyzPzs with iso-Pr groups are the best derivatives in this series as they combined facile cyclotetramerization, no aggregation, and good photophys. properties, which makes them potentially suitable for photodynamic therapy.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Soil Science Society of America Journal called Nonhydrolyzable organic nitrogen in soil size separates from long-term agricultural experiments, Author is Leinweber, P.; Schulten, H.-R., which mentions a compound: 616-43-3, SMILESS is CC1=CNC=C1, Molecular C5H7N, Synthetic Route of C5H7N.

Total N (Nt), hydrolyzed N, NH3-N, and nonhydrolyzed N were determined in soil particle-size separates from unfertilized or manured treatments in five long-term (15-108 yr) experiments in Germany. The concentrations of all N fractions (i) increased with decreases in particle size and (ii) were higher in samples from manured treatments. Irresp. of particle size and soil management, nonhydrolyzed N accounted for 7 to 31% of Nt (mean: 19%). On average, 53% of nonhydrolyzed N could be volatilized by pyrolysis. Field-ionization mass spectra of the pyrolyzates of two hydrolysis residues showed that N heterocycles are major constituents of nonhydrolyzed N. In addition, 28 to 34% of total ionintensity was assigned to low-mass N compounds and aliphatic nitriles and amides. Shifts to higher volatilization temperatures with maxima at 450 to 520° in the thermograms of all N compounds indicated that chems. stability, or strong bonds to soil minerals, are main reasons for the resistance of these mols. to acid hydrolysis. Curie-point pyrolysis-gas chromatog./mass spectrometry using a N-selective detector and library searches enabled the identification of aliphatic, carbocyclic, and aromatic amines and nitriles, benzothiazole, substituted imidazoles, substituted pyrroles and pyrrolidine, substituted pyrazoles, and isoquinoline derivative, substituted pyrazines and piperazine, pyridine, and methylpyridine. In addition, low-mass N compounds such as hydrocyanic acid, N2, nitrogen monoxide, isocyanomethane, and hydrazoic acid were assigned so that, in total, 37 compounds were identified in the pyrolyzates of nonhydrolyzed N. Within this fraction, the authors distinguished (i) proteinaceous materials, nonhydrolyzable probably due to binding or occlusion by pedogenic oxides, and (ii) highly alkyl-substituted N heterocycles, which are structural constituents of stable humic substances.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Quality Control of 3-Methyl-1H-pyrrole. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about A Model Binding Site for Testing Scoring Functions in Molecular Docking. Author is Wei, Binqing Q.; Baase, Walter A.; Weaver, Larry H.; Matthews, Brian W.; Shoichet, Brian K..

Prediction of interaction energies between ligands and their receptors remains a major challenge for structure-based inhibitor discovery. Much effort has been devoted to developing scoring schemes that can successfully rank the affinities of a diverse set of possible ligands to a binding site for which the structure is known. To test these scoring functions, well-characterized exptl. systems can be very useful. Here, mutation-created binding sites in T4 lysozyme were used to investigate how the quality of at. charges and solvation energies affects mol. docking. At. charges and solvation energies were calculated for 172,118 mols. in the Available Chems. Directory using a semi-empirical quantum mech. approach by the program AMSOL. The database was first screened against the apolar cavity site created by the mutation Leu99Ala (L99A). Compared to the electronegativity-based charges that are widely used, the new charges and desolvation energies improved ranking of known apolar ligands, and better distinguished them from more polar isosteres that are not observed to bind. To investigate whether the new charges had predictive value, the non-polar residue Met102, which forms part of the binding site, was changed to the polar residue glutamine. The structure of the resulting Leu99 Ala and Met102 Gln double mutant of T4 lysozyme (L99A/M102Q) was determined and the docking calculation was repeated for the new site. Seven representative polar mols. that preferentially docked to the polar vs. the apolar binding site were tested exptl. All seven bind to the polar cavity (L99A/M102Q) but do not detectably bind to the apolar cavity (L99A). Five ligand-bound structures of L99A/M102Q were determined by X-ray crystallog. Docking predictions corresponded to the crystallog. results to within 0.4 A RMSD. Improved treatment of partial at. charges and desolvation energies in database docking appears feasible and leads to better distinction of true ligands. Simple model binding sites, such as L99A and its more polar variants, may find broad use in the development and testing of docking algorithms.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Conjugation phenomena in α- and β-substituted pyrroles studied by infrared and ultraviolet spectrophotometry》. Authors are Scrocco, Marisa; Caglioti, Luciano; Caglioti, V..The article about the compound:3-Methyl-1H-pyrrolecas:616-43-3,SMILESS:CC1=CNC=C1).Synthetic Route of C5H7N. Through the article, more information about this compound (cas:616-43-3) is conveyed.

cf. C.A. 51, 17455e. Effects of ring substituents on the NH stretching frequency v(NH) of pyrroles (I) are further investigated. 2-Me, 3-Me, 2,4-Me2, and 2,5-Me2 substitutions cause only a very slight increase in v(NH) of I, an effect opposite to hyperconjugation. The v(CO) of the 3-CO2Me compound previously given as 1700 cm.-1 was resolved into 2 peaks, 1712 (strong) and 1698; similarly the 2-CO2Me compound had maximum at 1715 and 1697 (strong), the lower ν presumably vibrations of internal chelates. The following data were similarly interpreted: (I substituents, strong v(NH), weak v(NH), strong v(CO), weak v(CO), ultraviolet maximum (log ε) and ultraviolet maximum (log ε) given): 3-CO2Me, 3490, 3320, 1712, 1698 cm.-1, 240 mμ (3.82), and – (-); 2-CO2Me, 3326, 3472, 1697, 1715 cm.-1, 261 (4.22) and 234.5 mμ (3.82); 2-CHO, 3284, 3468, 1650, 1666 cm.-1, 279 (4.27), and 246 mμ (3.73); 2-Ac, 3294, 3466, 1640, 1662 cm.-1, 276.5 (4.21) and 247 mμ (3.61); 2-COCH2Cl, -, -, 1639, 1663 cm.-1, 288.5 (4.3) and 246 mμ (3.6); 2-CO2Me, 4-NO2, -, -, -, -, 229 (4.26) and 285 mμ (3.75); 2-Ac, 5-CN, -, -, -, -, 248 (3.85) and 265 mμ (3.80).

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

Epoxy compounds usually have stronger nucleophilic ability, because the alkyl group on the oxygen atom makes the bond angle smaller, which makes the lone pair of electrons react more dissimilarly with the electron-deficient system. Compound: 5,6-Dichloropyrazine-2,3-dicarbonitrile, is researched, Molecular C6Cl2N4, CAS is 56413-95-7, about Preparation, Characterization, and FET Properties of Novel Dicyanopyrazinoquinoxaline Derivatives.Product Details of 56413-95-7.

A series of the title dicyanopyrazinoquinoxaline derivatives have been prepared and characterized by using single-crystal X-ray structure anal. and redox potential measurements. They have strong electron-accepting properties due to the pyrazinopyrazine skeletons as well as the cyano groups. Substituents can be easily introduced at the benzene ring and control the HOMO-LUMO energy gap and the mol. packing. They show clear n-type transistor properties in the FET devices.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 3-Methyl-1H-pyrrole( cas:616-43-3 ) is researched.Formula: C5H7N.Sicre, M. A.; Peulve, S.; Saliot, A.; de Leeuw, J. W.; Baas, M. published the article 《Molecular characterization of the organic fraction of suspended matter in the surface waters and bottom nepheloid layer of the Rhone Delta using analytical pyrolysis》 about this compound( cas:616-43-3 ) in Organic Geochemistry. Keywords: benthic nepheloid layer formation Rhone Delta; organic suspended matter Rhone Delta. Let’s learn more about this compound (cas:616-43-3).

Curie Point-pyrolysis-gas chromatog. (CuPy-GC) and Curie Point-pyrolysis-gas chromatog.-mass spectrometry (CuPy-GC-MS) were applied to characterize the macromol. content of the suspended particles in the surface waters and benthic nepheloid layer of the Rhone Delta. The chromatogram of the pyrolyzate of the Rhone River particles revealed a low pyrolysis yield from the riverine material in which polysaccharides and lipid-derived substances prevailed. The absence of levoglucosan and other pyrolysis products related to cellulose suggested that no intact polysaccharides were present. Lignin-derived products were virtually absent. In the salinity gradient, a wide variety of products, including saturated and monounsaturated acids, phytadienes, n-alkylnitriles and pyrolysis products from proteins were determined, indicating a major contribution from freshly produced autochthonous material. A suite of dipeptides of bacterial origin was also identified. Lignin-derived products from terrigenous sources were minor. Further offshore qual. differences, with respect to the previous samples were apparent. Polysaccharides were less pronounced, possibly due to the dilution of the suspended load of the waters, and/or the microbial consumption of these readily degradable compounds In contrast, the relative abundances of autochthonously derived compounds increased as a result of nutrient inputs from the Rhone River which fertilize coastal waters. The occurrence of 1,1,3,3,5,5, hexamethylcyclotrioxane as well s styrene provided indications of anthropogenic inputs to the site. The macromol. constituents of suspended solids in the benthic nepheloid layer strikingly resembled those of the riverine material. Polysaccharides together with phytadienes and C14, C16 and C18 acids accounted for the major pyrolysis products. The persistence of this fingerprint in the benthic layer was observed from the mouth to stations ZD1 and ZA7. Beyond this point, due to the influence of the Liguro-Provencal current flowing westwards, the composition of the pyrolyzates changed towards a marine signature. Flocculation of suspended matter in which polysaccharides would make particles stick together or salt flocculation were proposed as an alternative scenario to explain the formation of the nepheloid layer.

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Reference:
Synthesis and Crystal Structure of a Chiral C3-Symmetric Oxygen Tripodal Ligand and Its Applications to Asymmetric Catalysis,
Chiral lanthanide(III) complexes of sulphur–nitrogen–oxygen ligand derived from aminothiourea and sodium D-camphor-β-sulfonate