4-[(carbamoylmethyl)amino]benzoic acid

• ChemBase ID: 260338
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(=O)(c1ccc(NCC(=O)N)cc1)O
• Canonical SMILES: NC(=O)CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c10-8(12)5-11-7-3-1-6(2-4-7)9(13)14/h1-4,11H,5H2,(H2,10,12)(H,13,14)
• InChIKey: XOMZHUGJFNYGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carbamoylmethyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(carbamoylmethyl)amino]benzoic acid
• Synonyms: 4-[(carbamoylmethyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD12197178
• PubChem SID: 164316248
• PubChem CID: 437187

CALCULATED PROPERTIES

• Acid pKa: 4.716776
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0745016
• LogD (pH = 7.4): -2.8520446
• Log P: -0.22535245
• Molar Refractivity: 51.4148 cm^3
• Polarizability: 18.747704 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.359

Product Information

• Purity: 95%