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

• ChemBase ID: 77067
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: [nH]1c2ccc(cc2nc1c1ccc(c(c1)OCC)OC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OC)c1nc2c([nH]1)ccc(c2)C(=O)O
• InChI: InChI=1S/C17H16N2O4/c1-3-23-15-9-10(5-7-14(15)22-2)16-18-12-6-4-11(17(20)21)8-13(12)19-16/h4-9H,3H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: PHPRGXDXXVQICU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103872
• PubChem CID: 26370466

CALCULATED PROPERTIES

• Acid pKa: 2.3332915
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2982832
• LogD (pH = 7.4): -0.13068138
• Log P: 1.6108967
• Molar Refractivity: 95.0013 cm^3
• Polarizability: 34.110977 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant