3-carbamoylbenzoic acid

• ChemBase ID: 254704
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)(c1cc(C(=O)O)ccc1)N
• Canonical SMILES: NC(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
• InChIKey: FVUKYCZRWSQGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoylbenzoic acid
• IUPAC Traditional name: 3-carbamoylbenzoic acid
• Synonyms: 3-(aminocarbonyl)benzoic acid

Database IDs

• CAS Number: 4481-28-1
• MDL Number: MFCD04118098
• PubChem SID: 164310614
• PubChem CID: 3014284

CALCULATED PROPERTIES

• Acid pKa: 3.8846092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1390679
• LogD (pH = 7.4): -2.7400074
• Log P: 0.481469
• Molar Refractivity: 42.3926 cm^3
• Polarizability: 15.553149 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.702

Product Information

• Purity: 95%