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

• ChemBase ID: 167172
• Molecular Formular: C15H13Cl2NO2
• Molecular Mass: 310.17522
• Monoisotopic Mass: 309.03233402
• SMILES: c1ccc(c(c1Cl)Nc1ccccc1CC(=O)OC)Cl
• Canonical SMILES: COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H13Cl2NO2/c1-20-14(19)9-10-5-2-3-8-13(10)18-15-11(16)6-4-7-12(15)17/h2-8,18H,9H2,1H3
• InChIKey: VETACGBDFVVKGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15307-78-5
• PubChem SID: 162261305
• PubChem CID: 519102

CALCULATED PROPERTIES

• Acid pKa: 16.401794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4049034
• LogD (pH = 7.4): 4.4049034
• Log P: 4.4049034
• Molar Refractivity: 80.2305 cm^3
• Polarizability: 31.113424 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 96-99°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D436500

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)