2-[(phenylcarbamoyl)amino]acetic acid

• ChemBase ID: 252617
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(Nc1ccccc1)NCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)NCC(=O)O
• InChI: InChI=1S/C9H10N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)
• InChIKey: FLQZMUXFJLKXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylcarbamoyl)amino]acetic acid
• IUPAC Traditional name: phenylureido-acetic acid
• Synonyms: [(anilinocarbonyl)amino]acetic acid

Database IDs

• CAS Number: 3016-39-5
• MDL Number: MFCD00099343
• PubChem SID: 164308527
• PubChem CID: 230718

CALCULATED PROPERTIES

• Acid pKa: 3.765565
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.15639
• LogD (pH = 7.4): -2.698789
• Log P: 0.57907003
• Molar Refractivity: 50.579 cm^3
• Polarizability: 18.760118 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.793

Product Information

• Purity: 95%