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

• ChemBase ID: 77064
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: [nH]1c2ccc(cc2nc1c1cc(c(cc1OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)c(cc1c1nc2c([nH]1)ccc(c2)C(=O)O)OC
• InChI: InChI=1S/C17H16N2O5/c1-22-13-8-15(24-3)14(23-2)7-10(13)16-18-11-5-4-9(17(20)21)6-12(11)19-16/h4-8H,1-3H3,(H,18,19)(H,20,21)
• InChIKey: TUTIMRMHFNTNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103870
• PubChem CID: 26370458

CALCULATED PROPERTIES

• Acid pKa: 3.2691917
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.76321894
• LogD (pH = 7.4): -0.7892866
• Log P: 1.8220247
• Molar Refractivity: 96.7159 cm^3
• Polarizability: 34.796124 Å^3
• Polar Surface Area: 93.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant