2-[(2-{2-[(2,6-dichlorophenyl)amino](2H4)phenyl}acetyl)oxy](1,2-13C2)acetic acid

• ChemBase ID: 158830
• Molecular Formular: C16H13Cl2NO4
• Molecular Mass: 356.17002968
• Monoisotopic Mass: 355.02887294
• SMILES: c1(ccccc1CC(=O)O[13CH2][13C](=O)O)Nc1c(cccc1Cl)Cl
• Canonical SMILES: O[13C](=O)[13CH2]OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)/i9+1,14+1
• InChIKey: MNIPYSSQXLZQLJ-BSNZMWLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{2-[(2,6-dichlorophenyl)amino](^2H₄)phenyl}acetyl)oxy](1,2-^1^3C₂)acetic acid
• IUPAC Traditional name: [(2-{2-[(2,6-dichlorophenyl)amino](^2H₄)phenyl}acetyl)oxy](^1^3C₂)acetic acid
• Synonyms: Zerodol-d4,13C2; Aceclofenac-d4,13C2 (major); 2-[(2,6-Dichlorophenyl)-amino]benzeneacetic Acid Carboxymethyl-d4,13C2 Ester; Glycolic Acid [o-(2,6-Dichloroanilino)phenyl]acetate-d4,13C2 Ester; PR-82/3-d4,13C2; Airtal-d4,13C2; Aceclofar-d4,13C2; Falcol-d4,13C2; Gerbin-d4,13C2; Preservex-d4,13C2; Tresquim-d4,13C2

Database IDs

• PubChem SID: 162252965
• PubChem CID: 71312707

CALCULATED PROPERTIES

• Acid pKa: 3.4446704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8380795
• LogD (pH = 7.4): 0.49170047
• Log P: 3.8828866
• Molar Refractivity: 86.3151 cm^3
• Polarizability: 33.568653 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A130402

Labelled Aceclofenac (A130400). Aceclofenac is an anti-inflammatory and analgesic drug.

REFERENCES

• Yscla, A., et al.: Drugs Exp. Clin. Res., 14, 491 (1988)
• Ballesteros, R., et al.: Clin. Trials J., 27, 12 (1990)