2-(7-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase ID: 25115
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: n1c([nH]c2c1cccc2C)CCO
• Canonical SMILES: OCCc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C10H12N2O/c1-7-3-2-4-8-10(7)12-9(11-8)5-6-13/h2-4,13H,5-6H2,1H3,(H,11,12)
• InChIKey: LPWDVWJTYGUIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915921-55-0
• MDL Number: MFCD08691508; MFCD09701683
• PubChem SID: 160988422
• PubChem CID: 25219059

CALCULATED PROPERTIES

• Acid pKa: 12.688743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.40158772
• LogD (pH = 7.4): 1.2646009
• Log P: 1.3157548
• Molar Refractivity: 50.852 cm^3
• Polarizability: 20.643871 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false