(4-methyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 25155
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c([nH]c2c1cccc2C)CO
• Canonical SMILES: OCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C9H10N2O/c1-6-3-2-4-7-9(6)11-8(5-12)10-7/h2-4,12H,5H2,1H3,(H,10,11)
• InChIKey: YEBKEULJXVMWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1H-1,3-benzodiazol-2-yl)methanol; (7-methyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (4-methyl-1H-1,3-benzodiazol-2-yl)methanol; (4-methyl-3H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (4-methyl-1H-benzimidazol-2-yl)methanol; (7-Methyl-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 191794-20-4
• MDL Number: MFCD09971880
• PubChem SID: 160988462
• PubChem CID: 17027744

CALCULATED PROPERTIES

• Acid pKa: 11.577909
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9374202
• LogD (pH = 7.4): 1.0765945
• Log P: 1.078742
• Molar Refractivity: 46.1526 cm^3
• Polarizability: 18.878439 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false