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

• ChemBase ID: 163446
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: c1c(ccc(c1)C(C(=O)O)C)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)C(C(=O)O)C
• InChI: InChI=1S/C13H18O2/c1-3-4-5-11-6-8-12(9-7-11)10(2)13(14)15/h6-10H,3-5H2,1-2H3,(H,14,15)
• InChIKey: FEFPDZIYEWFQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-butylphenyl)(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: 2-(4-butylphenyl)(3,3,3-^2H₃)propanoic acid
• Synonyms: 4-Butyl-α-(methyl-d3)benzeneacetic Acid; p-Butylhydratropic Acid-d3; 2-(4-n-Butylphenyl)propionic Acid; 2-(p-Butylphenyl)propionic Acid; 4-Butyl-α-methylbenzeneacetic Acid; p-Butyl Ibuprofen-d3

Database IDs

• PubChem SID: 162257581
• PubChem CID: 71314436

CALCULATED PROPERTIES

• Acid pKa: 4.6119246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0611763
• LogD (pH = 7.4): 1.284718
• Log P: 4.0011077
• Molar Refractivity: 60.7843 cm^3
• Polarizability: 23.648497 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B692202

A labelled Ibuprofen (I140000) impurity.

REFERENCES

• Kalafut, P. et al.: J. Pharm. Biomed. Anal., 49, 1150 (2009)
• Kucera, R. et al.: J. Pharm. Biomed. Anal., 38, 609 (2009)