2-[(4-carbamoylphenyl)amino]acetic acid

• ChemBase ID: 279526
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(c1ccc(NCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)CNc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C9H10N2O3/c10-9(14)6-1-3-7(4-2-6)11-5-8(12)13/h1-4,11H,5H2,(H2,10,14)(H,12,13)
• InChIKey: VYFGVOMFCZSJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-carbamoylphenyl)amino]acetic acid
• IUPAC Traditional name: [(4-carbamoylphenyl)amino]acetic acid
• Synonyms: 2-[(4-carbamoylphenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD00461104
• PubChem SID: 164335436
• PubChem CID: 4366776

CALCULATED PROPERTIES

• Acid pKa: 2.203626
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8903643
• LogD (pH = 7.4): -3.4521449
• Log P: -0.8259474
• Molar Refractivity: 51.4148 cm^3
• Polarizability: 18.568924 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): -0.035

Product Information

• Purity: 95%