2-[4-(carbamoylamino)phenyl]acetic acid

• ChemBase ID: 251427
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)N
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C9H10N2O3/c10-9(14)11-7-3-1-6(2-4-7)5-8(12)13/h1-4H,5H2,(H,12,13)(H3,10,11,14)
• InChIKey: JNIAIQHNSULCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(carbamoylamino)phenyl]acetic acid
• IUPAC Traditional name: [4-(carbamoylamino)phenyl]acetic acid
• Synonyms: {4-[(aminocarbonyl)amino]phenyl}acetic acid

Database IDs

• MDL Number: MFCD09945533
• PubChem SID: 164307337
• PubChem CID: 155195

CALCULATED PROPERTIES

• Acid pKa: 4.068274
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9288947
• LogD (pH = 7.4): -2.603452
• Log P: 0.51515895
• Molar Refractivity: 50.9053 cm^3
• Polarizability: 18.756216 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 182°C
• Hydrophobicity(logP): 0.117

Product Information

• Purity: 95%