2-(2H-1,3-benzodioxole-5-amido)benzoic acid

• ChemBase ID: 60507
• Molecular Formular: C15H11NO5
• Molecular Mass: 285.25154
• Monoisotopic Mass: 285.06372246
• SMILES: c1(c(NC(=O)c2cc3c(OCO3)cc2)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C15H11NO5/c17-14(9-5-6-12-13(7-9)21-8-20-12)16-11-4-2-1-3-10(11)15(18)19/h1-7H,8H2,(H,16,17)(H,18,19)
• InChIKey: KHNDNNLPWSGSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxole-5-amido)benzoic acid
• IUPAC Traditional name: 2-(2H-1,3-benzodioxole-5-amido)benzoic acid
• Synonyms: 2-[(1,3-Benzodioxol-5-ylcarbonyl)amino]-benzoic acid

Database IDs

• MDL Number: MFCD09045670
• PubChem SID: 162026248
• PubChem CID: 16489185

CALCULATED PROPERTIES

• Acid pKa: 3.5513818
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0537215
• LogD (pH = 7.4): -0.36345413
• Log P: 2.995947
• Molar Refractivity: 74.6146 cm^3
• Polarizability: 27.78801 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false