2-{4-[(ethoxycarbonyl)amino]phenyl}acetic acid

• ChemBase ID: 51188
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(Nc1ccc(CC(=O)O)cc1)OCC
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-2-16-11(15)12-9-5-3-8(4-6-9)7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: QVLGETWUPQPASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(ethoxycarbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: {4-[(ethoxycarbonyl)amino]phenyl}acetic acid
• Synonyms: 2-{4-[(Ethoxycarbonyl)amino]phenyl}acetic acid

Database IDs

• CAS Number: 91134-09-7
• MDL Number: MFCD09807246
• PubChem SID: 162055951
• PubChem CID: 20119424

CALCULATED PROPERTIES

• Acid pKa: 3.7443404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06883731
• LogD (pH = 7.4): -1.4622595
• Log P: 1.8248036
• Molar Refractivity: 58.6008 cm^3
• Polarizability: 21.98883 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%