3-amino-5-(methylcarbamoyl)benzoic acid

• ChemBase ID: 88422
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: O=C(c1cc(cc(c1)N)C(=O)NC)O
• Canonical SMILES: CNC(=O)c1cc(N)cc(c1)C(=O)O
• InChI: InChI=1S/C9H10N2O3/c1-11-8(12)5-2-6(9(13)14)4-7(10)3-5/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
• InChIKey: SIIWAVHOCVSSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(methylcarbamoyl)benzoic acid
• IUPAC Traditional name: 3-amino-5-(methylcarbamoyl)benzoic acid
• Synonyms: 3-Amino-5-(methylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 1954-96-7
• PubChem SID: 162075380
• PubChem CID: 74772

CALCULATED PROPERTIES

• Acid pKa: 4.5806293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0966656
• LogD (pH = 7.4): -2.8708081
• Log P: -0.12378087
• Molar Refractivity: 51.9897 cm^3
• Polarizability: 18.543015 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant