1-(2-Acetoxyethyl)-2-methyl-1h-benzoimidazole-5-carboxylic acid - ≥95% , CAS No.282091-90-1

CAS: 282091-90-1 Cat. No.: A1018480 Peso molecular: 262.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=C(N1CCOC(=O)C)C=CC(=C2)C(=O)O
• IUPAC Name: 1-(2-acetyloxyethyl)-2-methylbenzimidazole-5-carboxylic acid
• InChIKey: IHHWJXUODPWVQF-UHFFFAOYSA-N
• INCHI: 1S/C13H14N2O4/c1-8-14-11-7-10(13(17)18)3-4-12(11)15(8)5-6-19-9(2)16/h3-4,7H,5-6H2,1-2H3,(H,17,18)
• Peso molecular: 262.260

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: N-substituted imidazoles Dicarboxylic acids and derivatives Benzenoids Heteroaromatic compounds Carboxylic acid esters Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Dicarboxylic acid or derivatives - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carboxylic acid ester - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - 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: 262.260 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 262.095 Da
• Monoisotopic Mass: 262.095 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 361.000
• 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: 1