(1-methyl-1H-1,3-benzodiazol-6-yl)methanol

• ChemBase ID: 70876
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C(O)c1ccc2c(n(cn2)C)c1
• Canonical SMILES: Cn1cnc2c1cc(CO)cc2
• InChI: InChI=1S/C9H10N2O/c1-11-6-10-8-3-2-7(5-12)4-9(8)11/h2-4,6,12H,5H2,1H3
• InChIKey: SNHZKRHWKTVKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-1,3-benzodiazol-6-yl)methanol
• IUPAC Traditional name: (3-methyl-1,3-benzodiazol-5-yl)methanol
• Synonyms: (1-Methyl-1H-benzo[d]imidazol-6-yl)methanol

Database IDs

• CAS Number: 181867-18-5
• MDL Number: MFCD11977685
• PubChem SID: 162036584
• PubChem CID: 22926713

CALCULATED PROPERTIES

• Acid pKa: 14.864885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40802354
• LogD (pH = 7.4): 0.70939744
• Log P: 0.7158303
• Molar Refractivity: 46.6811 cm^3
• Polarizability: 18.871933 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%