{1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol

• ChemBase ID: 113491
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: n1(c(nc2c1cccc2)CO)Cc1ccc(Cl)cc1
• Canonical SMILES: OCc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C15H13ClN2O/c16-12-7-5-11(6-8-12)9-18-14-4-2-1-3-13(14)17-15(18)10-19/h1-8,19H,9-10H2
• InChIKey: VUZVSFJBGRTRQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {1-[(4-chlorophenyl)methyl]-1,3-benzodiazol-2-yl}methanol
• Synonyms: [1-(4-Chlorobenzyl)-1H-benzimidazol-2-yl]methanol

Database IDs

• MDL Number: MFCD00425724
• PubChem SID: 162098419
• PubChem CID: 743896

CALCULATED PROPERTIES

• Acid pKa: 13.969608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0711174
• LogD (pH = 7.4): 3.1168957
• Log P: 3.1175146
• Molar Refractivity: 75.4255 cm^3
• Polarizability: 30.320654 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.57
• Hydrophobicity(logP): 3.024

Product Information

• Purity: 95%; 95+%