2-{3-[(ethoxycarbonyl)amino]phenyl}acetic acid

• ChemBase ID: 51810
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(Nc1cc(CC(=O)O)ccc1)OCC
• Canonical SMILES: CCOC(=O)Nc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C11H13NO4/c1-2-16-11(15)12-9-5-3-4-8(6-9)7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)
• InChIKey: OCSQVCLXVJHQIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(ethoxycarbonyl)amino]phenyl}acetic acid
• IUPAC Traditional name: {3-[(ethoxycarbonyl)amino]phenyl}acetic acid
• Synonyms: (3-Ethoxycarbonylaminophenyl)acetic acid

Database IDs

• CAS Number: 741254-28-4
• MDL Number: MFCD16710301
• PubChem SID: 162056573
• PubChem CID: 20794200

CALCULATED PROPERTIES

• Acid pKa: 3.8567016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17734995
• LogD (pH = 7.4): -1.4106196
• Log P: 1.8248036
• Molar Refractivity: 58.6008 cm^3
• Polarizability: 21.988867 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%