2-(1H-1,3-benzodiazol-2-yl)propan-2-ol

• ChemBase ID: 257977
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(nc2c([nH]1)cccc2)C(O)(C)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)(O)C
• InChI: InChI=1S/C10H12N2O/c1-10(2,13)9-11-7-5-3-4-6-8(7)12-9/h3-6,13H,1-2H3,(H,11,12)
• InChIKey: GRQAHHVRIFRTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08277421
• PubChem SID: 164313887
• PubChem CID: 12258664

CALCULATED PROPERTIES

• Acid pKa: 11.048366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5127227
• LogD (pH = 7.4): 1.5660363
• Log P: 1.5668508
• Molar Refractivity: 50.3186 cm^3
• Polarizability: 20.804348 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.235

Product Information

• Purity: 95%