Category: 616-43-3

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Hydrogenation of pyridine and α-picoline over Raney nickel-aluminum catalyst》. Authors are Shuikin, N. I.; Brusnikina, V. M..The article about the compound:3-Methyl-1H-pyrrolecas:616-43-3,SMILESS:CC1=CNC=C1).Recommanded Product: 616-43-3. Through the article, more information about this compound (cas:616-43-3) is conveyed.

Hydrogenation of pyridine at 200° in a flow system over Raney Ni-Al catalyst gave piperidine, its azeotropic mixture with H2O (b739 90-2°, n20D 1.4320, d20 0.9277), and 2-methylpyridine. At low feed rate there was also formed some 3-methylpyrrole, 10% 2-propylpiperidine, and possibly some N-cyclopentylpiperidine. Hydrogenation of 2-picoline gave 2-pipecoline and some 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

Application of 616-43-3. 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 Decoys for Docking. Author is Graves, Alan P.; Brenk, Ruth; Shoichet, Brian K..

Mol. docking is widely used to predict novel lead compounds for drug discovery. Success depends on the quality of the docking scoring function, among other factors. An imperfect scoring function can mislead by predicting incorrect ligand geometries or by selecting nonbinding mols. over true ligands. These false-pos. hits may be considered “”decoys””. Although these decoys are frustrating, they potentially provide important tests for a docking algorithm; the more subtle the decoy, the more rigorous the test. Indeed, decoy databases have been used to improve protein structure prediction algorithms and protein-protein docking algorithms. Here, we describe 20 geometric decoys in five enzymes and 166 “”hit list”” decoys-i.e., mols. predicted to bind by our docking program that were tested and found not to do so – for β-lactamase and two cavity sites in lysozyme. Especially in the cavity sites, which are very simple, these decoys highlight particular weaknesses in our scoring function. We also consider the performance of five other widely used docking scoring functions against our geometric and hit list decoys. Intriguingly, whereas many of these other scoring functions performed better on the geometric decoys, they typically performed worse on the hit list decoys, often highly ranking mols. that seemed to poorly complement the model sites. Several of these “”hits”” from the other scoring functions were tested exptl. and found, in fact, to be decoys. Collectively, these decoys provide a tool for the development and improvement of mol. docking scoring functions. Such improvements may, in turn, be rapidly tested exptl. against these and related exptl. systems, which are well-behaved in assays and for structure determination

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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

Ikawa, Takashi; Takagi, Akira; Kurita, Yurio; Saito, Kozumo; Azechi, Kenji; Egi, Masahiro; Kakiguchi, Keisuke; Kita, Yasuyuki; Akai, Shuji published an article about the compound: 3-Methyl-1H-pyrrole( cas:616-43-3,SMILESS:CC1=CNC=C1 ).Reference of 3-Methyl-1H-pyrrole. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:616-43-3) through the article.

1,3,2-Dioxaborolan-2-yl benzynes, generated from 2-Bpin-4-R1-6-iodophenol triflates [6a-d; Bpin = B(OCMe2)2] undergo regioselective Diels-Alder cycloaddition with 2-R2-furans and 2-R2-4-R3-1-R4-1H-pyrroles, yielding the corresponding functionalized boronates I (4a-m; R1 = H, Me, Br, CO2Me; R2 = Me, Bu, tBu, SiMe3, SnBu3, CO2Me, COMe, CN, Ph, OMe) and II (same R1, R2 = H, Et, CH2CH2Ph; R3 = H, Me; Z = NTs, NBoc) with high yields and 87-98% regioselectivities. The benzyne formation was promoted by iPrMgCl/LiCl reagent. The boronate group was successfully converted into butylamino, hydroxy and Ph groups following common procedures.

From this literature《Preparation and regioselective Diels-Alder reactions of borylbenzynes: synthesis of functionalized arylboronates》,we know some information about this compound(616-43-3)Reference of 3-Methyl-1H-pyrrole, but this is not all information, there are many literatures related to this compound(616-43-3).

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. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Photosensitized oxygenation of 3-methylpyrrole involving a dioxetane intermediate. Author is Lightner, David A.; Low, Lawrence K..

The Rose Bengal-sensitized photooxidation of 3-methylpyrrole in MeOH gave 3% 3-methyl-3-methoxy-4-pyrrolin-2-one and 6% 3-hydroxy-3-methyl-4-pyrrolin-2-one via a dioxetane intermediate, 22% 3-methyl-5-methoxy-3-pyrrolin-2-one, 7% 4-methyl-5-methoxy-3-pyrrolin-2-one, 10% 5-hydroxy-3-methyl-3-pyrrolin-2-one, and 13% citraconimide.

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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 reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Deprotonation of Methyl-Substituted, Five-Membered Aromatic Molecules: A Surprising Case of Mixed Conjugation, Rehybridization, and Induction Contributions. Author is Mo, Yirong; Ahmed, Basil M.; Guan, Liangyu; Karty, Joel; Mezei, Gellert.

Methyl-substituted, six-membered aromatic mols. are deprotonated to benzylic carbanions, which are stabilized by π conjugation. In contrast, deprotonation of 3(5)-methylpyrazole (NH protected) occurs at an endocylic CH group. Computational analyses showed that the reduction of π conjugation in substituted five-membered rings plays a major role, while the reduced bond angles, in addition to the strengthened induction of Csp2 vs. Csp3, further favor the deprotonation of endocyclic carbon sites rather than that of the Me group.

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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 compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 3-Methyl-1H-pyrrole, is researched, Molecular C5H7N, CAS is 616-43-3, about Organic geochemical studies of soils from Rothamsted Experimental Station: III. Nitrogen-containing organic matter in soil from Geescroft Wilderness. Author is van Bergen, Pim F.; Flannery, Matthew B.; Poulton, Paul R.; Evershed, Richard P..

Three distinct soil horizons from a mature oak dominated woodland were studied in order to determine the changes in the mol. composition of nitrogen-containing organic matter down a soil profile. The total amount of nitrogen relative to soil organic carbon increased down the profile with most of the recognizable nitrogen-containing compounds in the leaf litter and humic horizon being either amino acid or amino sugar derived. In contrast, a significant proportion of the organic nitrogen moieties in the mineral horizon appeared to contain macromol.-bound nitrogen which is believed to represent the socalled “”unknown”” soil organic nitrogen and is not obviously related to known biomols. The increase in total amino acids in the humic and mineral horizons indicated contributions from sources other than the leaf litter. The increase in organic nitrogen-containing moieties, most probably amino acids derived, accounted for the less depleted δ13C values observed in the mineral soil horizon.

From this literature《Organic geochemical studies of soils from Rothamsted Experimental Station: III. Nitrogen-containing organic matter in soil from Geescroft Wilderness》,we know some information about this compound(616-43-3)Recommanded Product: 3-Methyl-1H-pyrrole, but this is not all information, there are many literatures related to this compound(616-43-3).

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

Application of 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 Fast pyrolysis of microalgae remnants in a fluidized bed reactor for bio-oil and biochar production.

In this study, pyrolysis of microalgal remnants was investigated for recovery of energy and nutrients. Chlorella vulgaris biomass was first solvent-extracted for lipid recovery then the remnants were used as the feedstock for fast pyrolysis experiments using a fluidized bed reactor at 500 °C. Yields of bio-oil, biochar, and gas were 53, 31, and 10 weight%, resp. Bio-oil from C. vulgaris remnants was a complex mixture of aromatics and straight-chain hydrocarbons, amides, amines, carboxylic acids, phenols, and other compounds with mol. weights ranging from 70 to 1200 Da. Structure and surface topog. of the biochar were analyzed. The high inorganic content (potassium, phosphorous, and nitrogen) of the biochar suggests it may be suitable to provide nutrients for crop production The bio-oil and biochar represented 57% and 36% of the energy content of the microalgae remnant feedstock, resp.

When you point to this article, it is believed that you are also very interested in this compound(616-43-3)Application of 616-43-3 and due to space limitations, I can only present the most important information.

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

COA of Formula: C5H7N. 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 Oxidation of pyrrole by dehaloperoxidase-hemoglobin: chemoenzymatic synthesis of pyrrolin-2-ones.

The use of oxidoreductases as biocatalysts in the syntheses of functionalized, monomeric pyrroles has been a challenge owing to, among a number of factors, undesired polypyrrole formation. Here, we have investigated the ability of dehaloperoxidase (DHP), the coelomic Hb from the terebellid polychaete Amphitrite ornata, to catalyze the H2O2-dependent oxidation of pyrroles as a new class of substrate for this enzyme. Substrate oxidation was observed for all compounds employed (pyrrole, N-methylpyrrole, 2-methylpyrrole, 3-methylpyrrole and 2,5-dimethylpyrrole) under both aerobic and anaerobic conditions. Using pyrrole as a representative substrate, only a single oxidation product, 4-pyrrolin-2-one, was observed, and notably without formation of polypyrrole. Reactivity could be initiated from all three biol. relevant oxidation states for this catalytic globin: ferric, ferrous and oxyferrous. Isotope labeling studies determined that the O-atom incorporated into the 4-pyrrolin-2-one product was derived exclusively from H2O2, indicative of a peroxygenase mechanism. Consistent with this observation, single- and double-mixing stopped-flow UV-visible spectroscopic studies supported compound I, but not compounds ES or II, as the catalytically-relevant ferryl intermediate involved in pyrrole oxidation Electrophilic addition of the ferryl oxygen to pyrrole is proposed as the mechanism of O-atom transfer. The results demonstrate the breadth of chem. reactivity afforded by dehaloperoxidase, and provide further evidence for establishing DHP as a multifunctional globin with practical applications as a biocatalyst.

When you point to this article, it is believed that you are also very interested in this compound(616-43-3)COA of Formula: C5H7N and due to space limitations, I can only present the most important information.

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

Arjomandi, Jalal; Holze, Rudolf published an article about the compound: 3-Methyl-1H-pyrrole( cas:616-43-3,SMILESS:CC1=CNC=C1 ).Formula: C5H7N. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:616-43-3) through the article.

A Electrosynthesis of conducting poly(3-methylpyrrole) (P3MPy) and poly(3-methylpyrrole-2,6-dimethyl-β-cyclodextrin) (poly(3MPy-β-DMCD)) films on a gold electrode in acetonitrile electrolyte solution containing lithium perchlorate has been carried out by potential cycling. Products were characterized with cyclic voltammetry CV, in situ UV-Vis spectroscopy, and in situ resistance measurements. Electrosynthesis of poly(3MPy-β-DMCD) started with a (1:1) (3MPy-β-DMCD) supramol. cyclodextrin CD complex of 3-methylpyrrole characterized with proton NMR spectroscopy. The oxidation peak of poly(3MPy-β-DMCD) in CVs is shifted to more pos. values than P3MPy. In situ resistance measurements show that the resistance of poly(3MPy-β-DMCD) is higher than of P3MPy by approx. an order of magnitude. Min. resistance can be observed for P3MPy and poly(3MPy-β-DMCD) at 0.40 < EAg/AgCl < 1.10 V and 0.60 < EAg/AgCl < 1.10 V, resp. The higher resistance of P3MPy compared with polypyrrole may result from the presence of the Me group substituent resulting in a decreased conjugation length. When CD is present during synthesis, resistance is even higher. In situ UV-Vis spectroelectrochem. data for both films prepared potentiodynamically by cycling the potential in the range - 0.20 < EAg/AgCl < 1.10 V in acetonitrile electrolyte show major effects of CD presence during electrosynthesis. When you point to this article, it is believed that you are also very interested in this compound(616-43-3)Formula: C5H7N and due to space limitations, I can only present the most important information.

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 《Pyrolysis studies. Controlled thermal degradation of mesoporphyrin》. Authors are Whitten, David G.; Bentley, Kenton E.; Kuwada, Daniel.The article about the compound:3-Methyl-1H-pyrrolecas:616-43-3,SMILESS:CC1=CNC=C1).Quality Control of 3-Methyl-1H-pyrrole. Through the article, more information about this compound (cas:616-43-3) is conveyed.

The major organic products obtained from thermal decomposition of mesoporphyrin (I) at several temperatures over the range 400-780° were pyrrole, 3-methylpyrrole, dimethylpyrroles, trimethylpyrroles, opsopyrrole (II), cryptopyrrole (III), tetramethylpyrrole, hemopyrrole (IV), and phyllopyrrole (V). Small amounts of MeCN and EtCN were obtained together with moderate yields of CH4, C2H6, and C2H4. The yields of hydrocarbons and nitriles increased with the temperature Thermal decomposition products of I at lower temperatures (400-600°) were the same as those favored in reductive degradation. The pyrroles II-V, formed by cleavage at the methene bridge positions only amounted to 92% of alkylpyrroles formed at 410°. The yield of less characteristic pyrroles increased with elevation of the pyrolysis temperature Spectral examination of the residue failed to show any dipyrrylmethanes or rearranged porphyrins that might be possible intermediates in pyrrole formation. Increase of pyrolysis hot zone by use of a gold baffle caused a less characteristic pyrolysis above 550°. Above 560°, 2,4-dimethyl-3-ethylpyrrole (VI) gave considerable amounts of dimethylpyrrole and methylpyrrole. The products of sealed tube pyrolysis of I in vacuo and in H atm. (450-500 mm. at 20°) heated 1 hr. at 400° were the same as those produced by pyrolysis in dynamic systems at the same temperature Mass spectral determinations of VI and the isomer 2,3,4,5-tetramethyl-pyrrole show that the method served to distinguish between such pairs but not between isomers having the same types of alkyl substituents. The spectra of mesoporphyrin IX and ferric mesoporphyrin IX chloride di-Me ester as obtained using a direct introduction system were similar to previously reported spectra of Ni and Cu etioporphyrins. Relatively high stability of porphyrin pos. and double pos. ions gives rise to little fragmentation of the porphyrin nucleus. The high-resolution mass spectrum of I gives mol. weight and mol. formula, with a fragmentation pattern indicating high stability. Controlled pyrolysis selectivity degrades the porphyrin into pyrrole sub-units, which can be readily identified and used in determining the structure of the parent porphyrin.

When you point to this article, it is believed that you are also very interested in this compound(616-43-3)Quality Control of 3-Methyl-1H-pyrrole and due to space limitations, I can only present the most important information.

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