N-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-amine - ≥95% , CAS No.120161-05-9

CAS: 120161-05-9 Cat. No.: N964617 Peso molecular: 257.71 PubChem CID: 1972953

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: C1=CC=C(C(=C1)CNC2=NC3=CC=CC=C3N2)Cl
• IUPAC Name: N-[(2-chlorophenyl)methyl]-1H-benzimidazol-2-amine
• InChIKey: KFBHCLBUZPISKR-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClN3/c15-11-6-2-1-5-10(11)9-16-14-17-12-7-3-4-8-13(12)18-14/h1-8H,9H2,(H2,16,17,18)
• Isómeros SMILES: C1=CC=C(C(=C1)CNC2=NC3=CC=CC=C3N2)Cl
• PubChem CID: 1972953
• Peso molecular: 257.71

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: Benzylamines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzylamine - Secondary aliphatic/aromatic amine - Chlorobenzene - Halobenzene - Aminoimidazole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Secondary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organochloride - Organohalogen 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: 257.720 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 257.072 Da
• Monoisotopic Mass: 257.072 Da
• Topological Polar Surface Area: 40.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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