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

• ChemBase ID: 191871
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: n1(c(nc2c1cccc2)CO)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1c(CO)nc2c1cccc2
• InChI: InChI=1S/C16H16N2O2/c1-20-15-9-5-2-6-12(15)10-18-14-8-4-3-7-13(14)17-16(18)11-19/h2-9,19H,10-11H2,1H3
• InChIKey: VQAOBKHLDSXVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-2-yl}methanol
• IUPAC Traditional name: {1-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-2-yl}methanol

Database IDs

• PubChem SID: 164247781
• PubChem CID: 755585

CALCULATED PROPERTIES

• Acid pKa: 13.969521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3094711
• LogD (pH = 7.4): 2.3551807
• Log P: 2.3557985
• Molar Refractivity: 77.0839 cm^3
• Polarizability: 30.994524 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds