methyl 2-(chloromethyl)-1H-1,3-benzodiazole-5-carboxylate hydrochloride , CAS No.1245569-79-2

CAS: 1245569-79-2 Cat. No.: M967347 Peso molecular: 261.100 Número EC: 981-047-2

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC2=C(C=C1)N=C(N2)CCl.Cl
• IUPAC Name: methyl 2-(chloromethyl)-3H-benzimidazole-5-carboxylate;hydrochloride
• InChIKey: WIVKSRIFPJVDOZ-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClN2O2.ClH/c1-15-10(14)6-2-3-7-8(4-6)13-9(5-11)12-7;/h2-4H,5H2,1H3,(H,12,13);1H
• Peso molecular: 261.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenoids Methyl esters Imidazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl chloride - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Hydrochloride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 261.100 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 260.012 Da
• Monoisotopic Mass: 260.012 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 250.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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