2-amino-4-acetamidobenzoic acid

• ChemBase ID: 16687
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(c(cc(cc1)NC(=O)C)N)C(=O)O
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c1-5(12)11-6-2-3-7(9(13)14)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
• InChIKey: IFQWBWVICSDDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-acetamidobenzoic acid
• IUPAC Traditional name: 2-amino-4-acetamidobenzoic acid
• Synonyms: 4-Acetylamino-2-amino-benzoic acid

Database IDs

• CAS Number: 43134-76-5
• MDL Number: MFCD03768922
• PubChem SID: 160979994
• PubChem CID: 162069

CALCULATED PROPERTIES

• Acid pKa: 4.8609896
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.0885002
• LogD (pH = 7.4): -1.8534518
• Log P: 0.68961316
• Molar Refractivity: 52.8776 cm^3
• Polarizability: 18.73844 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false