3-amino-4-(ethoxycarbonyl)benzoic acid

• ChemBase ID: 292466
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: CCOC(=O)c1c(N)cc(cc1)C(=O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1N)C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-2-15-10(14)7-4-3-6(9(12)13)5-8(7)11/h3-5H,2,11H2,1H3,(H,12,13)
• InChIKey: ZDOVYBLUBPFNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(ethoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(ethoxycarbonyl)benzoic acid
• Synonyms: 3-Amino-4-(ethoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 218590-81-9
• PubChem SID: 180677997
• PubChem CID: 21505195

CALCULATED PROPERTIES

• Acid pKa: 4.3037963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.59024453
• LogD (pH = 7.4): -1.1487365
• Log P: 1.8121877
• Molar Refractivity: 54.7885 cm^3
• Polarizability: 20.130648 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%