2-Pyridin-3-yl-3H-benzoimidazole-5-carboxylic acid - ≥97% , CAS No.312496-16-5

CAS: 312496-16-5 Cat. No.: P700686 Peso molecular: 239.23 Número EC: 111-392-9 PubChem CID: 2771805

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CN=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O
• IUPAC Name: 2-pyridin-3-yl-3H-benzimidazole-5-carboxylic acid
• InChIKey: DHRPCXYIVJXXJR-UHFFFAOYSA-N
• INCHI: 1S/C13H9N3O2/c17-13(18)8-3-4-10-11(6-8)16-12(15-10)9-2-1-5-14-7-9/h1-7H,(H,15,16)(H,17,18)
• Isómeros SMILES: C1=CC(=CN=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O
• PubChem CID: 2771805
• Peso molecular: 239.23

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: Pyridines and derivatives Benzenoids Imidazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Pyridine - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - 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: 239.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 239.069 Da
• Monoisotopic Mass: 239.069 Da
• Topological Polar Surface Area: 78.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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