2-amino-4-(methoxycarbonyl)benzoic acid

• ChemBase ID: 88145
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: OC(=O)c1c(cc(cc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccc(c(c1)N)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: WOLYDIFKLNALLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 2-amino-4-(methoxycarbonyl)benzoic acid
• Synonyms: 2-Carboxy-5-(methoxycarbonyl)aniline; 2-Amino-4-(methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 85743-02-8
• PubChem SID: 162075177
• PubChem CID: 13349386

CALCULATED PROPERTIES

• Acid pKa: 4.2908883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20213066
• LogD (pH = 7.4): -1.5288243
• Log P: 1.4553797
• Molar Refractivity: 50.0399 cm^3
• Polarizability: 18.307598 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant