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

• ChemBase ID: 121609
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c1(nc2c([nH]1)cccc2)C(O)CCl
• Canonical SMILES: ClCC(c1nc2c([nH]1)cccc2)O
• InChI: InChI=1S/C9H9ClN2O/c10-5-8(13)9-11-6-3-1-2-4-7(6)12-9/h1-4,8,13H,5H2,(H,11,12)
• InChIKey: JIPNJBGVSHUMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,3-benzodiazol-2-yl)-2-chloroethan-1-ol
• IUPAC Traditional name: 1-(1H-1,3-benzodiazol-2-yl)-2-chloroethanol
• Synonyms: 1-(1H-benzo[d]imidazol-2-yl)-2-chloroethanol

Database IDs

• PubChem SID: 162215962
• PubChem CID: 590166

CALCULATED PROPERTIES

• Acid pKa: 11.076468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3833437
• LogD (pH = 7.4): 1.4408954
• Log P: 1.4417669
• Molar Refractivity: 50.2 cm^3
• Polarizability: 20.756435 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true