(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 25089
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c2c([nH]c1CO)c(c(cc2)C)C
• Canonical SMILES: OCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C10H12N2O/c1-6-3-4-8-10(7(6)2)12-9(5-13)11-8/h3-4,13H,5H2,1-2H3,(H,11,12)
• InChIKey: DXIFJQQSMWQYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methanol
• Synonyms: (6,7-Dimethyl-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 915921-59-4
• MDL Number: MFCD09701677; MFCD08691516
• PubChem SID: 160988396
• PubChem CID: 25219065

CALCULATED PROPERTIES

• Acid pKa: 11.787198
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2731732
• LogD (pH = 7.4): 1.5860071
• Log P: 1.5921634
• Molar Refractivity: 51.1938 cm^3
• Polarizability: 20.642288 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