2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 113339
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2O2/c1-18-13-8-7-10(9-14(13)19-2)15-16-11-5-3-4-6-12(11)17-15/h3-9H,1-2H3,(H,16,17)
• InChIKey: IGZWNUGQABGXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(3,4-Dimethoxy-phenyl)-1H-benzoimidazole

Database IDs

• CAS Number: 2620-85-1
• MDL Number: MFCD00761684
• PubChem SID: 162098371
• PubChem CID: 345698

CALCULATED PROPERTIES

• Acid pKa: 11.51573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8137662
• LogD (pH = 7.4): 2.9665222
• Log P: 2.9689317
• Molar Refractivity: 82.9965 cm^3
• Polarizability: 29.98471 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.98074

Product Information

• Purity: 95+%