3-[(ethoxycarbonyl)amino]benzoic acid

• ChemBase ID: 250157
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1)OCC
• Canonical SMILES: CCOC(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-2-15-10(14)11-8-5-3-4-7(6-8)9(12)13/h3-6H,2H2,1H3,(H,11,14)(H,12,13)
• InChIKey: ZLDHVJVKFNDXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5180-76-7
• MDL Number: MFCD02223127
• PubChem SID: 164306067
• PubChem CID: 717662

CALCULATED PROPERTIES

• Acid pKa: 3.9121814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.250682
• LogD (pH = 7.4): -1.362618
• Log P: 1.8446382
• Molar Refractivity: 54.5494 cm^3
• Polarizability: 20.137993 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%