(1-benzyl-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 257109
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1(c(nc2c1cccc2)CO)Cc1ccccc1
• Canonical SMILES: OCc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C15H14N2O/c18-11-15-16-13-8-4-5-9-14(13)17(15)10-12-6-2-1-3-7-12/h1-9,18H,10-11H2
• InChIKey: BMKLUFBUYHXGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6646-70-4
• MDL Number: MFCD00182174
• PubChem SID: 164313019
• PubChem CID: 763580

CALCULATED PROPERTIES

• Acid pKa: 13.969608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4670727
• LogD (pH = 7.4): 2.512851
• Log P: 2.51347
• Molar Refractivity: 70.6207 cm^3
• Polarizability: 28.509546 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.311

Product Information

• Purity: 95%