ethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate

• ChemBase ID: 167171
• Molecular Formular: C16H15Cl2NO2
• Molecular Mass: 324.2018
• Monoisotopic Mass: 323.04798409
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H15Cl2NO2/c1-2-21-15(20)10-11-6-3-4-9-14(11)19-16-12(17)7-5-8-13(16)18/h3-9,19H,2,10H2,1H3
• InChIKey: YPBCAMNSNFVYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
• IUPAC Traditional name: ethyl 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetate
• Synonyms: 2-[(2,6-Dichlorophenyl)amino]benzeneacetic Acid Ethyl Ester; [o-(2,6-Dichloroanilino)phenyl]acetic Acid Ethyl Ester; Ethyl 2-(2,6-Dichloroanilino)phenylacetate; Diclofenac Ethyl Ester

Database IDs

• CAS Number: 15307-77-4
• PubChem SID: 162261304
• PubChem CID: 11381728

CALCULATED PROPERTIES

• Acid pKa: 16.401793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.761711
• LogD (pH = 7.4): 4.761711
• Log P: 4.761711
• Molar Refractivity: 84.9791 cm^3
• Polarizability: 32.948563 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Light Tan Solid
• Melting Point: 67-69°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D436495

Diclofenac-13C6 Sodium Salt13C Labelled Diclofenac Sodium Salt is a known nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor.

REFERENCES

• Dannhardt, G., et al.: Eur. J. Med. Chem., 36, 109 (2001)
• Sorbera, L., et al.: Drug Future, 26, 133 (2001)
• Sorbera, L., et al.: Drug Future, 26, 133 (2001)