[(4-aminophenyl)carbamoyl]formic acid

• ChemBase ID: 84920
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: N(c1ccc(cc1)N)C(=O)C(=O)O
• Canonical SMILES: O=C(C(=O)O)Nc1ccc(cc1)N
• InChI: InChI=1S/C8H8N2O3/c9-5-1-3-6(4-2-5)10-7(11)8(12)13/h1-4H,9H2,(H,10,11)(H,12,13)
• InChIKey: HVAINFDIRWAPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-aminophenyl)carbamoyl]formic acid
• IUPAC Traditional name: [(4-aminophenyl)carbamoyl]formic acid
• Synonyms: NSC 36978; p-Aminooxanilic Acid; N-Oxalyl-4-aminoaniline, N-Oxalyl-p-phenylenediamine; N-(p-Aminophenyl)oxamic Acid; 2-(4-Aminoanilino)-2-oxoacetic acid

Database IDs

• CAS Number: 103-92-4
• MDL Number: MFCD00007852
• PubChem SID: 162072036
• PubChem CID: 66900

CALCULATED PROPERTIES

• Acid pKa: 2.5890555
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.155549
• LogD (pH = 7.4): -3.1361935
• Log P: -0.78440505
• Molar Refractivity: 47.4163 cm^3
• Polarizability: 16.939274 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Water
• Apperance: Light Purple Solid
• Melting Point: dec. >250°C

REFERENCES

• Sellstedt, J.H., et al.: J. Med. Chem., 18, 9, (1975)