2-formamidobenzoic acid

• ChemBase ID: 53603
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(C(=O)O)c(NC=O)cccc1
• Canonical SMILES: O=CNc1ccccc1C(=O)O
• InChI: InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)
• InChIKey: LLLPDUXGHXIXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formamidobenzoic acid
• IUPAC Traditional name: N-formylanthranilic acid
• Synonyms: 2-(Formylamino)benzoic acid

Database IDs

• CAS Number: 3342-77-6
• MDL Number: MFCD00088808
• PubChem SID: 162058366
• PubChem CID: 101399

CALCULATED PROPERTIES

• Acid pKa: 3.5662813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4580292
• LogD (pH = 7.4): -1.8846707
• Log P: 1.4698404
• Molar Refractivity: 43.6867 cm^3
• Polarizability: 15.748798 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