(6-methoxy-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 307062
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: n1c([nH]c2c1ccc(c2)OC)CO
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CO
• InChI: InChI=1S/C9H10N2O2/c1-13-6-2-3-7-8(4-6)11-9(5-12)10-7/h2-4,12H,5H2,1H3,(H,10,11)
• InChIKey: VFKGGGIPGOQNRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methoxy-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (5-methoxy-3H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (6-methoxy-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 20033-99-2
• MDL Number: MFCD01073114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2772598
• LogD (pH = 7.4): 0.40564308
• Log P: 0.40764943
• Molar Refractivity: 47.5746 cm^3
• Polarizability: 19.614454 Å^3
• Polar Surface Area: 58.14 Å^2