2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole

• ChemBase ID: 255796
• Molecular Formular: C16H16N2O2
• Molecular Mass: 268.31044
• Monoisotopic Mass: 268.12117776
• SMILES: n1c([nH]c2c1cccc2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N2O2/c1-19-14-8-7-11(9-15(14)20-2)10-16-17-12-5-3-4-6-13(12)18-16/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: SRWWUKJFRDQIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
• Synonyms: 2-(3,4-dimethoxybenzyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD00612447
• PubChem SID: 164311706
• PubChem CID: 393989

CALCULATED PROPERTIES

• Acid pKa: 12.249873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4081013
• LogD (pH = 7.4): 2.8891635
• Log P: 2.901566
• Molar Refractivity: 77.0575 cm^3
• Polarizability: 31.054327 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.29

Product Information

• Purity: 95%