5-benzoyl-1-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 159824
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: c1(ccc2c(c1)nc(n2C)N)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N)c1ccccc1
• InChI: InChI=1S/C15H13N3O/c1-18-13-8-7-11(9-12(13)17-15(18)16)14(19)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17)
• InChIKey: CXSGKMYXOOMNFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-benzoyl-1-methyl-1,3-benzodiazol-2-amine
• Synonyms: (2-Amino-1-methyl-1H-benzimidazol-5-yl)phenylmethanone; 1-Methyl-2-amino-5-benzoyl-(1H)benzimidazole; 2-Amino-5-benzoyl-1-methylbenzimidazole

Database IDs

• CAS Number: 66066-76-0
• PubChem SID: 162253959
• PubChem CID: 69450787

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5813491
• LogD (pH = 7.4): 2.6297052
• Log P: 2.797857
• Molar Refractivity: 74.6144 cm^3
• Polarizability: 29.219887 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A593755

Mebendazole (M200500) thermal decomposition product. Mebendazole impurity.

REFERENCES

• Himmelreich, M., et al.: Aus. J. Pharmaceut. Sci., 6, 123 (1977)