2-(4-ethylphenyl)(3,3,3-2H3)propanoic acid

• ChemBase ID: 168596
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: c1c(ccc(c1)C(C(=O)O)C)CC
• Canonical SMILES: CCc1ccc(cc1)C(C(=O)O)C
• InChI: InChI=1S/C11H14O2/c1-3-9-4-6-10(7-5-9)8(2)11(12)13/h4-8H,3H2,1-2H3,(H,12,13)
• InChIKey: VGMCZELQCNPMQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylphenyl)(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: 2-(4-ethylphenyl)(3,3,3-^2H₃)propanoic acid
• Synonyms: 2-(4-Ethylphenyl)propionic Acid-d3; 2-(p-Ethylphenyl)propionic Acid-d3; p-Ethylhydratropic Acid-d3; 4-Ethyl-α-(methyl-d3)benzeneacetic Acid

Database IDs

• PubChem SID: 162262728
• PubChem CID: 71316602

CALCULATED PROPERTIES

• Acid pKa: 4.7581596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2985141
• LogD (pH = 7.4): 0.5220386
• Log P: 3.1119704
• Molar Refractivity: 51.5823 cm^3
• Polarizability: 19.962822 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E918822

Labelled analogue of p-Ethylhydratropic Acid, a phenylacetic acid with potential antiinflammatory activities. p-Ethylhydratropic Acid is an impurity of Ibuprofen (I140000).

REFERENCES

• Kuchar, M. et al.: Eur. J. Med. Chem., 13, 363 (1978)
• Sonawane, H, et al.: Tetrahedron, 50, 1243 (1978)