Tag: M.W:0-100

Recommanded Product: 616-43-3. 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. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Selective production of pyrroles via catalytic fast pyrolysis of cellulose under ammonia atmosphere at low temperature.

In this study, cellulose was selectively converted into pyrroles via catalytic fast pyrolysis under ammonia atm. over the γ-Al2O3 catalyst. Both in situ and ex situ lab-scale fast pyrolysis sets were designed and used for investigation, and more pyrroles were produced via in situ CFP process. In addition, the effects of catalyst, reaction temperature and catalyst-to-cellulose ratio on the product distribution were investigated systematically. All these factors played important roles in the production of pyrroles. Under the optimized in situ CFP condition, at 400°C and catalyst-to-cellulose ratio at 2, the carbon yield of N-containing chems. from cellulose under ammonia atm. reached 9.7%. The selectivity of pyrroles in N-containing chems. was 89.5%. The possible conversion pathway from cellulose to pyrroles was also proposed, i.e., cellulose was firstly converted into anhydrosugars through thermal decomposition, then anhydrosugars underwent dehydration and rearrangement reactions to form furans. Thereafter, the furans were transformed into pyrroles by reacting with ammonia.

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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, Doklady Akademii Nauk SSSR called Photoionization and electron structure of pyrrole and methylpyrroles, Author is Potapov, V. K.; Yuzhakova, O. A., which mentions a compound: 616-43-3, SMILESS is CC1=CNC=C1, Molecular C5H7N, Recommanded Product: 616-43-3.

The appearance potentials were tabulated along with the ionic form for pyrrole, its 1-Me, 1-Bu, 2-Me, 3-Me and 2,4-di-Me analogs, from mass spectrometric data and from photoionization plots. The peculiarity of all these compounds was the existence of sharp rises of ionization thresholds which determine the position of the electronic 0-0 transition corresponding to the 1st adiabatic ionization potential of the mol. The 1st ionization potential of pyrrole is 8.2 ev, which corresponds to electron removal from the upper mol. 1a2 π3 orbital which has a node at the N atom and maximum electron d. at C atoms adjacent to N. The 2nd ionization potential of 9.08 eV corresponds to electron removal from the 2b1 π2 orbital which has maximum electron d. at C atoms not connected to N and a min. at C atoms which are connected to N. The variations of these values with alteration of structure are briefly discussed.

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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

Name: 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 Oxidation of mono- and dimethylpyrroles. Author is Gardini, Gian P.; Bocchi, Vittorio.

Reaction of 30% H2O2 with N-methylpyrrole gave 27% N-methyl-2-oxo-2,5-dihydropyrrole (I) R = Me, R1 = H). 2-methylpyrrole gave with 1 mole H2O2 42% hydroperoxide (II, R = H) and with 2 moles H2O2 22% peroxide (III, R = H); 3-methylpyrrole gave 53% I (R = H, R1 = Me); 2,3 dimethylpyrrolc gave IV, and 2,4-dimethylpyrrole gave with 1 mole H2O2 53% II (R = Me) and with 2 moles H2O2, III (R = Me), V, and VI.

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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 《Thermal reactions of organic nitrogen compound. I. I-Methylpyrrole》. Authors are Jacobson, I. A. Jr.; Heady, H. H.; Dinneen, G. U..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.

A flow method was used at 475-700°. At 475-575° the reaction was a homogeneous 1st-order isomerization, 1-methylpyrrole → 2-methylpyrrole → 3-methylpyrrole. The Arrhenius equation for this reaction, based on the disappearance of 1-methylpyrrole, is k = 2.39 × 1012e(-54,800/RT). Above 575° there was decomposition to give a complex mixture of reaction products.

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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

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Modulation of coffee aroma via the fermentation of green coffee beans with Rhizopus oligosporus: II. Effects of different roast levels, published in 2016-11-15, which mentions a compound: 616-43-3, mainly applied to green coffee bean fermentation aroma Rhizopus; Biotransformation; Coffee aroma; Fermentation; Rhizopus oligosporus; Roasted coffee; Volatile profile, Name: 3-Methyl-1H-pyrrole.

This study aims to evaluate how changes of the volatile and non-volatile profiles of green coffees induced by Rhizopus oligosporus fermentation of green coffee beans (Part I) translated to changes in the volatile and aroma profiles of light, medium and dark roasted coffees and non-volatile profile of roasted coffee where fermentation effects were most distinctive (light roast). R. oligosporus fermentation resulted in 1.7-, 1.5- and 1.3-fold increases in pyrazine, 2-methylpyrazine and 2-ethylpyrazine levels in coffees of all roast degrees, resp. This corresponded with the greater extent of amino acids degradation in light roasted fermented coffee. Et palmitate was detected exclusively in medium and dark roasted fermented coffees. The sweet attribute of light and dark roasted coffees were increased following fermentation along with other aroma profile changes that were roast degree specific. This work aims to develop a direct but novel methodol. for coffee aroma modulation through green coffee beans fermentation

Compounds in my other articles are similar to this one(3-Methyl-1H-pyrrole)Name: 3-Methyl-1H-pyrrole, you can compare them to see their pros and cons in some ways,such as convenient, effective and so on.

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

In organic chemistry, atoms other than carbon and hydrogen are generally referred to as heteroatoms. The most common heteroatoms are nitrogen, oxygen and sulfur. Now I present to you an article called Identification and Sensory Characterization of Volatile Flavor Compounds in Sesame Seed Oil, published in 1996-12-31, which mentions a compound: 616-43-3, mainly applied to volatile flavor compound sesame seed oil, Reference of 3-Methyl-1H-pyrrole.

Volatile flavor compounds in sesame seed oil were investigated. Com. processed sesame seed oil was steam distilled under reduced pressure, and volatiles from the distillate were separated by an adsorptive column method. Among 171 individual peaks detected, 134 peaks were definitely or tentatively identified by anal. of mass spectra and modified Kovats indexes. To elucidate the compounds directly contributing to the characteristic flavor, the odor concentrate was fractionated by silica gel thin-layer chromatog. and preparative gas chromatog. As a result, 1-(5-methyl-2-furanyl)-1-propanone, 3-formylthiophene, 2-propyl-4-methylthiazole, 2-ethyl-4-methyl-1H-pyrrole, 2-ethyl-6-methylpyrazine, 2-ethyl-5-methylpyrazine, 4,5-dimethylisothiazole, 4,5-dimethylthiazole, 2,6-diethylpyrazine, 2-ethyl-2,5-dimethylpyrazine, 1-(2-pyridinyl)ethanone, and 1-(1-methyl-1H-pyrrol-2-yl)ethanone were considered to be principal contributors of sesame seed oil flavor.

Compounds in my other articles are similar to this one(3-Methyl-1H-pyrrole)Reference of 3-Methyl-1H-pyrrole, you can compare them to see their pros and cons in some ways,such as convenient, effective and so on.

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

HPLC of Formula: 616-43-3. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Electrochemical synthesis of N-methyl and 3-methyl pyrrole perchlorate doped copolymer films. Author is Gonzalez-Tejera, M. J.; Garcia, M. V.; Sanchez de la Blanca, E.; Redondo, M. I.; Raso, M. A.; Carrillo, I..

Electrochem. copolymerization of 3-methylpyrrole and N-methylpyrrole perchlorate doped was carried out at 2 overpotentials and at different electrodeposition times in MeCN medium. A mixture of instantaneous and progressive nucleation mechanisms was established from the c.d.-time transients. Doping/dedoping reversibility is deduced from the electrochem. study of copolymer films by cyclic voltammetry. FTIR spectrum anal. shows that electropolymerization time has a great influence on the random monomers proportion in the copolymer obtained. Although the copolymer conductivity is in the range of that measured for poly(3-methylpyrrole) and poly(N-methylpyrrole) obtained in similar conditions, it remains conductive for a much longer time than the homopolymers.

Although many compounds look similar to this compound(616-43-3)HPLC of Formula: 616-43-3, numerous studies have shown that this compound(SMILES:CC1=CNC=C1), has unique advantages. If you want to know more about similar compounds, you can read my other articles.

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

Synthetic Route of C5H7N. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. 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

Recommanded Product: 3-Methyl-1H-pyrrole. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Renewable N-Heterocycles Production by Thermocatalytic Conversion and Ammonization of Biomass over ZSM-5. Author is Xu, Lujiang; Yao, Qian; Deng, Jin; Han, Zheng; Zhang, Ying; Fu, Yao; Huber, George W.; Guo, Qingxiang.

Chem. conversion of biomass to value-added products provides a sustainable alternative to the current chem. industry that is predominantly dependent on fossil fuels. N-Heterocycles, including pyrroles, pyridines, and indoles, etc., are the most abundant and important classes of heterocycles in nature and widely applied as pharmaceuticals, agrochems., dyes, and other functional materials. However, all starting materials for the synthesis of N-heterocycles currently are derived from crude oil through complex multi-step-processes and sometimes result in environmental problems. In this study, we show that N-heterocycles can be directly produced from biomass (including cellulose, lignocelluloses, sugars, starch, and chitosan) over com. zeolites via a thermocatalytic conversion and ammonization process (TCC-A). All desired reactions occur in one single-step reactor within seconds. The production of pyrroles, pyridines, or indoles can be simply tuned by changing the reaction conditions. Meanwhile, N-containing biochar can be obtained as a valuable coproduct. We also outline the chem. for the conversion of biomass into heterocycle mols. by the addition of ammonia into pyrolysis reactors demonstrating how industrial chems. could be produced from renewable biomass resources. Only minimal biomass pretreatment is required for the TCC-A approach.

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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

In general, if the atoms that make up the ring contain heteroatoms, such rings become heterocycles, and organic compounds containing heterocycles are called heterocyclic compounds. An article called Computer program for calculating the nuclear magnetic double resonance spectrum, published in 1974, which mentions a compound: 616-43-3, Name is 3-Methyl-1H-pyrrole, Molecular C5H7N, Computed Properties of C5H7N.

A computer program for simulating a NMR spectrum was developed based on the theory which takes the mixing of energy levels by the irradiating radio-frequency field into account. The program is applicable to all types of spin systems up to 6 spins with I = 1/2. It was successfully applied to the calculation of the double resonance spectrum of the N-H proton of 3-methylpyrrole.

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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