4-[(ethoxycarbonyl)amino]benzoic acid

• ChemBase ID: 250200
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)OCC
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-2-15-10(14)11-8-5-3-7(4-6-8)9(12)13/h3-6H,2H2,1H3,(H,11,14)(H,12,13)
• InChIKey: LRQYSIQVFJYQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(ethoxycarbonyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(ethoxycarbonyl)amino]benzoic acid
• Synonyms: 4-[(ethoxycarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 5180-75-6
• MDL Number: MFCD00610504
• PubChem SID: 164306110
• PubChem CID: 610598

CALCULATED PROPERTIES

• Acid pKa: 4.116888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4470024
• LogD (pH = 7.4): -1.2436095
• Log P: 1.8446382
• Molar Refractivity: 54.5494 cm^3
• Polarizability: 20.138058 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%