4-[(carbamoylamino)methyl]benzoic acid

• ChemBase ID: 249825
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(NCc1ccc(C(=O)O)cc1)N
• Canonical SMILES: NC(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c10-9(14)11-5-6-1-3-7(4-2-6)8(12)13/h1-4H,5H2,(H,12,13)(H3,10,11,14)
• InChIKey: UZGDNWPABVDRGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carbamoylamino)methyl]benzoic acid
• IUPAC Traditional name: 4-[(carbamoylamino)methyl]benzoic acid
• Synonyms: 4-{[(aminocarbonyl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD07324841
• PubChem SID: 164305735
• PubChem CID: 4962714

CALCULATED PROPERTIES

• Acid pKa: 4.065224
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2050723
• LogD (pH = 7.4): -2.8785746
• Log P: 0.24189822
• Molar Refractivity: 49.9081 cm^3
• Polarizability: 18.740486 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 0.477

Product Information

• Purity: 95%