3,4-diacetamidobenzoic acid

• ChemBase ID: 73963
• Molecular Formular: C11H12N2O4
• Molecular Mass: 236.22398
• Monoisotopic Mass: 236.07970687
• SMILES: OC(=O)c1cc(c(cc1)NC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
• InChI: InChI=1S/C11H12N2O4/c1-6(14)12-9-4-3-8(11(16)17)5-10(9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)
• InChIKey: GHTLCMPYQOFKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diacetamidobenzoic acid
• IUPAC Traditional name: 3,4-diacetamidobenzoic acid
• Synonyms: 3,4-Bis(acetamido)benzoic acid; 3,4-Diacetamidobenzoic acid; 3,4-Diacetamidobenzoic acid; 3,4-二乙酰氨基苯甲酸

Database IDs

• CAS Number: 205873-56-9
• MDL Number: MFCD00238577
• PubChem SID: 162038882
• PubChem CID: 2735923

CALCULATED PROPERTIES

• Acid pKa: 4.023541
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3806443
• LogD (pH = 7.4): -3.0391638
• Log P: 0.10624946
• Molar Refractivity: 63.0402 cm^3
• Polarizability: 22.508705 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-228°C; 226-228°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%