Month: April 2022

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

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

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 Dicyanopyrazine-derived push-pull chromophores for highly efficient photoredox catalysis, the main research direction is dicyanopyrazine photoredox catalyst optical gap absorption density functional theory.COA of Formula: C6Cl2N4.

Here, we report dicyanopyrazine (DPZ)-derived push-pull chromophores, easily prepared and tunable organic compounds, as new kinds of photoredox catalysts. In particular, the DPZ derivative H, containing 2-methoxythienyl as electron-donating moiety, exhibits a broad absorption of visible light with an absorption edge up to 500 nm and excellent redox properties, and has been demonstrated as a desirably active and efficient photoredox catalyst in four challenging kinds of photoredox reactions. The amount of catalyst in most reactions is less than 0.1 mol% and even 0.01 mol%, representing the lowest catalyst loading in the current photoredox organocatalysis.

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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 Synthesis and spectral properties of tetrapyrazinoporphyrazinato metal complexes derived from a sterically hindered phenol.Related Products of 56413-95-7.

The synthesis of metal-containing tetrapyrazinoporphyrazines (azaphthalocyanines) bearing eight bulky substituents at the peripheral positions is described. The key precursor was prepared using a nucleophilic aromatic substitution reaction between a sterically hindered phenol and 5,6-dichloropyrazine-2,3-dicarbonitrile. Thus, azaphthalocyanine (AzaPc) derived from 2,6-isopropyl-4-nitrophenol possesses substituents that are forced by steric constraints to adopt a non-planar conformation which drastically enhances the solubility of the macrocycles and inhibits efficient cofacial interaction of the macrocycles even in the solid state as evaluated by UV-visible and 1H NMR spectroscopic techniques. The intense absorption in the red visible region and photostability of these highly soluble and non-aggregated complexes enhance the dynamic activity and make these complexes potentially suitable for PDT.

From this literature《Synthesis and spectral properties of tetrapyrazinoporphyrazinato metal complexes derived from a sterically hindered phenol》,we know some information about this compound(56413-95-7)Related Products of 56413-95-7, but this is not all information, there are many literatures related to this compound(56413-95-7).

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 Syntheses of 1,4,5,8-tetraazanaphthalene derivatives from diaminomaleonitrile, published in 1978-09-30, which mentions a compound: 56413-95-7, Name is 5,6-Dichloropyrazine-2,3-dicarbonitrile, Molecular C6Cl2N4, Computed Properties of C6Cl2N4.

Cyclization of diaminomaleonitrile (I) with (COCl)2 in dioxane gave 70% II. Chlorination of II by POCl3 gave 50% III. Amination off III by NH3 in DMF gave 90% IV. Cyclization of IV with (COCl)2 and chlorination by POCl3 gave 50% V. Cyclization of I with III gave 90% 2,3,6,7-tetracyano-1,4-dihydro-1,4,5,8-tetraazanaphthalene (VI). Oxidation of VI by 2,3-dichloro-5,6-dicyano-1,4-benzoquinone gave VII.

From this literature《Syntheses of 1,4,5,8-tetraazanaphthalene derivatives from diaminomaleonitrile》,we know some information about this compound(56413-95-7)Computed Properties of C6Cl2N4, but this is not all information, there are many literatures related to this compound(56413-95-7).

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

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

Formula: C7H13NO2. 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: cis-4-Aminocyclohexane carboxylic acid, is researched, Molecular C7H13NO2, CAS is 3685-23-2, about Highly selective preparation of trans-4-aminocyclohexanecarboxylic acid from cis-isomer over Raney nickel catalyst. Author is Gobolos, Sandor; Banka, Zoltan; Toth, Zoltan; Szammer, Janos; Margitfalvi, Jozsef L..

4-Amino-benzoic acid was hydrogenated to 4-aminocyclohexanecarboxylic acid over alumina supported 5 weight% Ru and Rh catalysts. Complete ring saturation was achieved in 2 weight % NaOH-H2O at 80-100 °C, 10 MPa H2, and 5 h however, the ratio of trans/cis stereoisomers of the product was only between 1/3-1/1. The raw reaction mixture was further processed in the presence of a com. Raney nickel catalyst at 130°C, 100 bar H2 for 5 h. In this alkali-mediated isomerization the trans/cis isomer ratio was 7/3. The cis isomer was isolated by fractional crystallization, and then reacted on Raney nickel catalysts in 2%NaOH-H2O at 120-140°C, 1 MPa H2 for 5 h to obtain the trans isomer with a yield of ca. 70%. The two-step synthesis resulted in trans-4-aminocyclohexanecarboxylic acid with a yield above 90%. Catalytic tests were performed in a high-throughput reactor system equipped with 16 mini autoclaves.

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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, Journal of Heterocyclic Chemistry called Synthesis of pyrido[1′,2′:1,2]imidazo[4,5-b]pyrazines from 2,3-dichloro-5,6-dicyanopyrazine with 2-aminopyridines, Author is Suzuki, Toshinobu; Nagae, Yasushi; Mitsuhashi, Keiryo, which mentions a compound: 56413-95-7, SMILESS is N#CC1=NC(Cl)=C(Cl)N=C1C#N, Molecular C6Cl2N4, Synthetic Route of C6Cl2N4.

Novel synthesis of the title compounds I (R = H, 6-, 7-, 8-, 9-Me, 8-Cl, 8-Br, 6-PhCH2O) by the facile cyclization between 2,3-dichloro-5,6-dicyanopyrazine and various 2-aminopyridines II under relatively mild conditions is described. The reactivity depended on the basicity of 2-aminopyridines.

From this literature《Synthesis of pyrido[1′,2′:1,2]imidazo[4,5-b]pyrazines from 2,3-dichloro-5,6-dicyanopyrazine with 2-aminopyridines》,we know some information about this compound(56413-95-7)Synthetic Route of C6Cl2N4, but this is not all information, there are many literatures related to this compound(56413-95-7).

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.Recommanded Product: 4553-62-2. The article 《Hydrogenation of 4-aminobenzoic acid on catalysts of the platinum group》 in relation to this compound, is published in Zhurnal Organicheskoi Khimii. Let’s take a look at the latest research on this compound (cas:3685-23-2).

The rate of 4-H2NC6H4-CO2H hydrogenation to cis-4-aminocyclohexanecarboxylic acid and isomerization of the latter to the trans acid at 90-170° and 80 atm increased in the order of catalysts Pd ∼ Pt < Ru ≪ Rh and was higher with metal on C than with metal black; these reaction rates decreased in the order of solvents H2O > dioxane > EtOH > Me2SO > cyclohexylamine, and with Ru/C and Rh/C, decreased in the order of mineral acids H2SO4 > H3PO4 > HCl. At 90° the product stereochem. was determined by the reduction mechanism, and not by the rate of the secondary isomerization; the cis-trans ratio decreased in the order Ru > Rh > Pt > Pd.

From this literature《Hydrogenation of 4-aminobenzoic acid on catalysts of the platinum group》,we know some information about this compound(3685-23-2)COA of Formula: C7H13NO2, but this is not all information, there are many literatures related to this compound(3685-23-2).

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