2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole

• ChemBase ID: 256541
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H16N2O3/c1-19-13-8-10(9-14(20-2)15(13)21-3)16-17-11-6-4-5-7-12(11)18-16/h4-9H,1-3H3,(H,17,18)
• InChIKey: FBZJKGVFZOUCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole

Database IDs

• CAS Number: 175714-45-1
• MDL Number: MFCD01159102
• PubChem SID: 164312451
• PubChem CID: 755544

CALCULATED PROPERTIES

• Acid pKa: 11.463056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6702278
• LogD (pH = 7.4): 2.809104
• Log P: 2.8112605
• Molar Refractivity: 89.4597 cm^3
• Polarizability: 32.477364 Å^3
• Polar Surface Area: 56.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.077

Product Information

• Purity: 95%