2-[4-(2-methylpropyl)phenyl](3,3,3-2H3)propan-1-ol

• ChemBase ID: 171501
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: c1cc(ccc1CC(C)C)C(CO)C
• Canonical SMILES: OCC(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C13H20O/c1-10(2)8-12-4-6-13(7-5-12)11(3)9-14/h4-7,10-11,14H,8-9H2,1-3H3
• InChIKey: IZXWIWYERZDWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)phenyl](3,3,3-^2H₃)propan-1-ol
• IUPAC Traditional name: 2-[4-(2-methylpropyl)phenyl](3,3,3-^2H₃)propan-1-ol
• Synonyms: β-(Methyl-d3)-4-(2-methylpropyl)benzeneethanol; 2-(4-Isobutylphenyl)propanol-d3; 2-(4-Isobutylphenyl)propyl-d3 Alcohol; Ibuprofen-d3 Alcohol

Database IDs

• PubChem SID: 164227411
• PubChem CID: 71749439

CALCULATED PROPERTIES

• Acid pKa: 15.401177
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5491078
• LogD (pH = 7.4): 3.5491078
• Log P: 3.5491078
• Molar Refractivity: 60.8923 cm^3
• Polarizability: 23.714752 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I140047

Labelled Ibuprofen alcohol (I140045). Ibuprofen alcohol is an impurity of Ibuprofen (I140000). Ibuprofen impurity P as per EP.

REFERENCES

• Haikala, V., et al.: J. Pharm. Sci., 80, 456 (1991)
• Zhao, J., et al.: Anal. Chem., 72, 302 (1991)
• Kucera, R., et al.: J. Pharm. Biomed. Anal., 38, 609 (1991)