3-(1H-Benzimidazol-1-yl)propanoic acid hydrochloride , CAS No.30163-88-3

CAS: 30163-88-3 Cat. No.: H1014955 PubChem CID: 16807415

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=CN2CCC(=O)O.Cl
• IUPAC Name: 3-(benzimidazol-1-yl)propanoic acid;hydrochloride
• InChIKey: DAVWSJSWUOVUFG-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O2.ClH/c13-10(14)5-6-12-7-11-8-3-1-2-4-9(8)12;/h1-4,7H,5-6H2,(H,13,14);1H
• Isomeric SMILES: C1=CC=C2C(=C1)N=CN2CCC(=O)O.Cl
• PubChem CID: 16807415

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenoids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboxamidines Azacyclic compounds Organic zwitterions Organic oxides Organic chloride salts Hydrocarbon derivatives Carbonyl compounds Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 226.660 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 226.051 Da
• Monoisotopic Mass: 226.051 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 220.000
• 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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