3-(3-metil-3H-imidazo[4,5-b]piridin-6-il)acrilato de (E)-metilo , CAS No.1186405-22-0

CAS: 1186405-22-0 Cat. No.: E166290 Peso molecular: 217.22 PubChem CID: 46737965

Synonyms

DTXSID40674128 | AKOS015851002 | Methyl (E)-3-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)acrylate | MFCD12922817 | Methyl (2E)-3-(3-methyl-3H-imidazo[4,5-b]pyridin-6-yl)prop-2-enoate | methyl (E)-3-(3-methylimidazo[4,5-b]pyridin-6-yl)prop-2-enoate | (E)-Meth

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

DTXSID40674128 | AKOS015851002 | Methyl (E)-3-(3-methyl-3H-imidazo[4, 5-b]pyridin-6-yl)acrylate | MFCD12922817 | Methyl (2E)-3-(3-methyl-3H-imidazo[4, 5-b]pyridin-6-yl)prop-2-enoate | methyl (E)-3-(3-methylimidazo[4, 5-b]pyridin-6-yl)prop-2-enoate | (E)-Meth

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CN1C=NC2=C1N=CC(=C2)C=CC(=O)OC
• IUPAC Name: methyl (E)-3-(3-methylimidazo[4,5-b]pyridin-6-yl)prop-2-enoate
• InChIKey: VPWQXRIXCZJGBK-ONEGZZNKSA-N
• INCHI: 1S/C11H11N3O2/c1-14-7-13-9-5-8(6-12-11(9)14)3-4-10(15)16-2/h3-7H,1-2H3/b4-3+
• Isómeros SMILES: CN1C=NC2=C1N=CC(=C2)/C=C/C(=O)OC
• WGK Alemania: 3
• PubChem CID: 46737965
• Peso molecular: 217.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazopyridines
• Alternative Parents: Fatty acid esters Pyridines and derivatives N-substituted imidazoles Methyl esters Heteroaromatic compounds Enoate esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazopyridine - Fatty acid ester - N-substituted imidazole - Pyridine - Fatty acyl - Heteroaromatic compound - Imidazole - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Azole - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 217.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 217.085 Da
• Monoisotopic Mass: 217.085 Da
• Topological Polar Surface Area: 57.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 293.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1