2-[(methoxycarbonyl)amino]benzoic acid

• ChemBase ID: 270685
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c(NC(=O)OC)cccc1)C(=O)O
• Canonical SMILES: COC(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-14-9(13)10-7-5-3-2-4-6(7)8(11)12/h2-5H,1H3,(H,10,13)(H,11,12)
• InChIKey: VRBXNTUDJOJJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(methoxycarbonyl)amino]benzoic acid
• Synonyms: 2-[(methoxycarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00584138
• PubChem SID: 164326595
• PubChem CID: 235160

CALCULATED PROPERTIES

• Acid pKa: 3.2037778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78591335
• LogD (pH = 7.4): -1.9569468
• Log P: 1.4878303
• Molar Refractivity: 49.8008 cm^3
• Polarizability: 18.31695 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.224

Product Information

• Purity: 95%