3,5-diacetamidobenzoic acid

• ChemBase ID: 231348
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: c1(C(=O)O)cc(NC(=O)C)cc(NC(=O)C)c1
• Canonical SMILES: CC(=O)Nc1cc(NC(=O)C)cc(c1)C(=O)O
• InChI: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)
• InChIKey: GEDTXYBZWNEYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diacetamidobenzoic acid
• IUPAC Traditional name: 3,5-diacetamidobenzoic acid
• Synonyms: 3,5-bis(acetylamino)benzoic acid; 3,5-Bis-acetylamino-benzoic acid

Database IDs

• CAS Number: 7743-39-7
• MDL Number: MFCD00026136
• PubChem SID: 164287258
• PubChem CID: 49351

CALCULATED PROPERTIES

• Acid pKa: 3.7644804
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6302582
• LogD (pH = 7.4): -3.1720858
• Log P: 0.10624946
• Molar Refractivity: 63.0402 cm^3
• Polarizability: 22.507904 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.306

Product Information

• Purity: 95%