3-(carbamoylamino)benzoic acid

• ChemBase ID: 249303
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)N
• Canonical SMILES: NC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c9-8(13)10-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)
• InChIKey: RWDCBLOFRYIIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(carbamoylamino)benzoic acid
• IUPAC Traditional name: 3-(carbamoylamino)benzoic acid
• Synonyms: 3-[(aminocarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 20632-43-3
• MDL Number: MFCD02379821
• PubChem SID: 164305213
• PubChem CID: 295979

CALCULATED PROPERTIES

• Acid pKa: 3.9159367
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0553446
• LogD (pH = 7.4): -2.6702914
• Log P: 0.5349935
• Molar Refractivity: 46.8539 cm^3
• Polarizability: 16.908318 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%