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

• ChemBase ID: 35790
• Molecular Formular: C17H16N2O5
• Molecular Mass: 328.31934
• Monoisotopic Mass: 328.10592162
• SMILES: n1(c2cc(c(c(c2)OC)OC)OC)cnc2c1ccc(C(=O)O)c2
• Canonical SMILES: COc1cc(cc(c1OC)OC)n1cnc2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C17H16N2O5/c1-22-14-7-11(8-15(23-2)16(14)24-3)19-9-18-12-6-10(17(20)21)4-5-13(12)19/h4-9H,1-3H3,(H,20,21)
• InChIKey: LGPHTQYXNVUDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03021473
• PubChem SID: 160999097
• PubChem CID: 5147219

CALCULATED PROPERTIES

• Acid pKa: 2.3197434
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.104230374
• LogD (pH = 7.4): -1.5611955
• Log P: 0.16043872
• Molar Refractivity: 96.6079 cm^3
• Polarizability: 34.80125 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false