3-[(methoxycarbonyl)amino]benzoic acid

• ChemBase ID: 269932
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)OC
• Canonical SMILES: COC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-14-9(13)10-7-4-2-3-6(5-7)8(11)12/h2-5H,1H3,(H,10,13)(H,11,12)
• InChIKey: RSYCKKXDNGADCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methoxycarbonyl)amino]benzoic acid
• IUPAC Traditional name: 3-[(methoxycarbonyl)amino]benzoic acid
• Synonyms: 3-[(methoxycarbonyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00592125
• PubChem SID: 164325842
• PubChem CID: 17123940

CALCULATED PROPERTIES

• Acid pKa: 3.9121864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.106121056
• LogD (pH = 7.4): -1.7194233
• Log P: 1.4878303
• Molar Refractivity: 49.8008 cm^3
• Polarizability: 18.314852 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%