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

• ChemBase ID: 113414
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1(c(nc2c1cccc2)CO)Cc1ccc(cc1)C
• Canonical SMILES: OCc1nc2c(n1Cc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C16H16N2O/c1-12-6-8-13(9-7-12)10-18-15-5-3-2-4-14(15)17-16(18)11-19/h2-9,19H,10-11H2,1H3
• InChIKey: HGWWVTNFOCMXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 428856-23-9
• MDL Number: MFCD02858822
• PubChem SID: 162098389
• PubChem CID: 755513

CALCULATED PROPERTIES

• Molar Refractivity: 75.6619 cm^3
• Polarizability: 30.275137 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.969608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9804943
• LogD (pH = 7.4): 3.0262725
• Log P: 3.0268912

PROPERTIES

Physical Property

• Partition Coefficient: 3.276
• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%; 95+%