2-[2-(3,4-dimethoxyphenyl)acetamido]benzoic acid

• ChemBase ID: 60506
• Molecular Formular: C17H17NO5
• Molecular Mass: 315.32058
• Monoisotopic Mass: 315.11067265
• SMILES: c1(c(NC(=O)Cc2cc(c(cc2)OC)OC)cccc1)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C17H17NO5/c1-22-14-8-7-11(9-15(14)23-2)10-16(19)18-13-6-4-3-5-12(13)17(20)21/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: TXHQHQSMOXLSFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethoxyphenyl)acetamido]benzoic acid
• IUPAC Traditional name: 2-[2-(3,4-dimethoxyphenyl)acetamido]benzoic acid
• Synonyms: 2-{[(3,4-Dimethoxyphenyl)acetyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD01003821
• PubChem SID: 162026247
• PubChem CID: 775572

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.31914854
• Log P: 3.0375364
• Molar Refractivity: 85.8255 cm^3
• Polarizability: 32.192333 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5596914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1033164

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false