2-(acetyloxy)-4-(trifluoromethyl)(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 179122
• Molecular Formular: C10H7F3O4
• Molecular Mass: 254.11131863
• Monoisotopic Mass: 254.04977239
• SMILES: [13cH]1[13cH][13c]([13cH][13c]([13c]1C(=O)O)OC(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)O[13c]1[13cH][13c]([13cH][13cH][13c]1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16)/i2+1,3+1,4+1,6+1,7+1,8+1
• InChIKey: RMWVZGDJPAKBDE-BOCFXHSMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(acetyloxy)-4-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 2-(acetyloxy)-4-(trifluoromethyl)(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 2-(Acetyloxy)-4-(trifluoromethyl)benzoic Acid-13C6; α,α,α-Trifluoro-2,4-cresotic Acid Acetate-13C6; 2-Acetoxy-4-(trifluoromethyl)benzoic Acid-13C6; 2-Carboxy-5-(trifluoromethyl)phenyl Acetate-13C6; Disgren-13C6; UR 1501-13C6; Triflusal-13C6

Database IDs

• PubChem SID: 164235032
• PubChem CID: 71752776

CALCULATED PROPERTIES

• Acid pKa: 3.385732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.014726669
• LogD (pH = 7.4): -1.2905399
• Log P: 2.1159382
• Molar Refractivity: 50.4203 cm^3
• Polarizability: 18.585535 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T793602

Labelled Triflusal. An analog of Aspirin; inhibits platelet aggregation. Antithrombotic.

REFERENCES

• Morell, J., et al.: Therapie, 32, 337 (1977)
• Rutllant, M., et al.: Curr. Ther. Res., 22, 510 (1977)