3-[(dimethylcarbamoyl)amino]benzoic acid

• ChemBase ID: 75066
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: N(c1cccc(c1)C(=O)O)C(=O)N(C)C
• Canonical SMILES: O=C(N(C)C)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H12N2O3/c1-12(2)10(15)11-8-5-3-4-7(6-8)9(13)14/h3-6H,1-2H3,(H,11,15)(H,13,14)
• InChIKey: DKSNZGIASOHSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(dimethylcarbamoyl)amino]benzoic acid
• Synonyms: 3-(3,3-Dimethylureido)benzoic acid; 3-[(dimethylcarbamoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD03411196
• PubChem SID: 162039984
• PubChem CID: 2773863

CALCULATED PROPERTIES

• Acid pKa: 3.9158006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60812354
• LogD (pH = 7.4): -2.223011
• Log P: 0.9823457
• Molar Refractivity: 56.6473 cm^3
• Polarizability: 20.558882 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.066

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%