2-[4-(2-chlorobenzoyl)phenoxy]-2-(2H3)methyl(2H3)propanoic acid

• ChemBase ID: 164106
• Molecular Formular: C17H15ClO4
• Molecular Mass: 318.7516
• Monoisotopic Mass: 318.06588664
• SMILES: c1cccc(c1Cl)C(=O)c1ccc(cc1)OC(C)(C)C(=O)O
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)C(=O)c1ccccc1Cl)(C)C
• InChI: InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-12-9-7-11(8-10-12)15(19)13-5-3-4-6-14(13)18/h3-10H,1-2H3,(H,20,21)
• InChIKey: OTLZAXXVHHHGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chlorobenzoyl)phenoxy]-2-(^2H₃)methyl(^2H₃)propanoic acid
• IUPAC Traditional name: 2-[4-(2-chlorobenzoyl)phenoxy]-2-(^2H₃)methyl(^2H₃)propanoic acid
• Synonyms: 2-[4-(2-Chlorobenzoyl)phenoxy]-2-methylpropanoic Acid-d6; LF 590-d6; 2-Chloro Fenofibric Acid-d6

Database IDs

• PubChem SID: 162258241
• PubChem CID: 71314691

CALCULATED PROPERTIES

• Acid pKa: 3.0278702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9213759
• LogD (pH = 7.4): 0.88729686
• Log P: 4.3584857
• Molar Refractivity: 83.1933 cm^3
• Polarizability: 32.430378 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 104-107°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C364677

A labelled impurity of Fenofibric Acid (F248650).

REFERENCES

• Stillinger, F.H., et al.: Science, 267, 1935 (1995)