4-[(dimethylcarbamoyl)amino]benzoic acid

• ChemBase ID: 51808
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)N(C)C
• Canonical SMILES: CN(C(=O)Nc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H12N2O3/c1-12(2)10(15)11-8-5-3-7(4-6-8)9(13)14/h3-6H,1-2H3,(H,11,15)(H,13,14)
• InChIKey: IIWJGCYPFFTHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(dimethylcarbamoyl)amino]benzoic acid
• Synonyms: 4-(3,3-Dimethylureido)benzoic acid; 4-[(Dimethylcarbamoyl)amino]benzoic acid

Database IDs

• CAS Number: 91880-51-2
• MDL Number: MFCD03411197
• PubChem SID: 162056571
• PubChem CID: 350217

CALCULATED PROPERTIES

• Acid pKa: 4.1394606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39379317
• LogD (pH = 7.4): -2.0913744
• Log P: 0.9823457
• Molar Refractivity: 56.6473 cm^3
• Polarizability: 20.558842 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%