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

• ChemBase ID: 118725
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(nc2c(n1C)cccc2)CCO
• Canonical SMILES: OCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H12N2O/c1-12-9-5-3-2-4-8(9)11-10(12)6-7-13/h2-5,13H,6-7H2,1H3
• InChIKey: KGMYIIACRRXXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34734-29-7
• MDL Number: MFCD01727798
• PubChem SID: 162098680
• PubChem CID: 16767463

CALCULATED PROPERTIES

• Acid pKa: 15.729742
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.563439
• LogD (pH = 7.4): 1.0149467
• Log P: 1.0260094
• Molar Refractivity: 50.7075 cm^3
• Polarizability: 20.64134 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.278

Product Information

• Purity: 95+%