2-[4-(2-methylpropyl)phenyl](3,3,4,4,4-2H5)butanoic acid

• ChemBase ID: 163119
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: c1c(ccc(c1)C(CC)C(=O)O)CC(C)C
• Canonical SMILES: CCC(c1ccc(cc1)CC(C)C)C(=O)O
• InChI: InChI=1S/C14H20O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,15,16)
• InChIKey: UULSXYSSHHRCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)phenyl](3,3,4,4,4-^2H₅)butanoic acid
• IUPAC Traditional name: 2-[4-(2-methylpropyl)phenyl](3,3,4,4,4-^2H₅)butanoic acid
• Synonyms: α-(Ethyl-d5)-4-(2-methylpropyl)benzeneacetic Acid; 2-(4-Isobutylphenyl)butyric Acid-d5; DF 1903Y-d5; Butibufen-d5

Database IDs

• CAS Number: 1346603-83-5
• PubChem SID: 162257254
• PubChem CID: 71314317

CALCULATED PROPERTIES

• Acid pKa: 4.8873963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.581227
• LogD (pH = 7.4): 1.8140774
• Log P: 4.288127
• Molar Refractivity: 65.3329 cm^3
• Polarizability: 25.491995 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Colourless Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B689962

Labelled Butibufen (B689960). Anti-inflammatory.

REFERENCES

• Carretero, J.M., et al.: Eur. J. Med. Chem., 13, 77 (1978)