2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino](1,2,3,4,5,6-13C6)phenyl}acetic acid

• ChemBase ID: 170189
• Molecular Formular: C14H11Cl2NO3
• Molecular Mass: 318.10396903
• Monoisotopic Mass: 317.03172761
• SMILES: c1c(cc(c(c1Cl)N[13c]1[13cH][13cH][13cH][13cH][13c]1CC(=O)O)Cl)O
• Canonical SMILES: OC(=O)C[13c]1[13cH][13cH][13cH][13cH][13c]1Nc1c(Cl)cc(cc1Cl)O
• InChI: InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)/i1+1,2+1,3+1,4+1,8+1,12+1
• InChIKey: KGVXVPRLBMWZLG-OLWCKNASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino](1,2,3,4,5,6-^1^3C₆)phenyl}acetic acid
• IUPAC Traditional name: {2-[(2,6-dichloro-4-hydroxyphenyl)amino](1,2,3,4,5,6-^1^3C₆)phenyl}acetic acid
• Synonyms: 2-[(2,6-Dichloro-4-hydroxyphenyl)amino](benzene-13C6)acetic Acid; 4'-Hydroxy Diclofenac-13C6(Contain 3% unlabeled)

Database IDs

• PubChem SID: 164226099
• PubChem CID: 46781729

CALCULATED PROPERTIES

• Acid pKa: 3.7610223
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.215171
• LogD (pH = 7.4): 0.64987373
• Log P: 3.9554439
• Molar Refractivity: 77.4423 cm^3
• Polarizability: 29.690742 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale-Grey Solid
• Melting Point: 150-152°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H825228

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

REFERENCES

• Kretz-Rommel, A., et al.: Toxicol. Appl. Pharmacol., 120, 155 (1993)
• Petronilli, V., et al.: J. Biol. Chem., 269, 16638 (1993)
• Bort, R., et al.: J. Pharmacol. Exp. Ther., 288, 65 (1993)
• Poon, G., et al.: Drug Metab. Dispos., 29, 1608 (1993)