4-(methylcarbamoyl)benzoic acid

• ChemBase ID: 29681
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: C(=O)(c1ccc(cc1)C(=O)NC)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H9NO3/c1-10-8(11)6-2-4-7(5-3-6)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: ZYTCRZMJZJPYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylcarbamoyl)benzoic acid
• IUPAC Traditional name: 4-(methylcarbamoyl)benzoic acid
• Synonyms: 4-[(Methylamino)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD10688269
• PubChem SID: 160992988
• PubChem CID: 506058

CALCULATED PROPERTIES

• Acid pKa: 3.7470055
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0482559
• LogD (pH = 7.4): -2.5807796
• Log P: 0.70514506
• Molar Refractivity: 47.2893 cm^3
• Polarizability: 17.378199 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false