2-[4-chloro(2H4)phenoxy]-2-methylpropanoic acid

• ChemBase ID: 164869
• Molecular Formular: C10H11ClO3
• Molecular Mass: 214.64554
• Monoisotopic Mass: 214.03967189
• SMILES: c1c(ccc(c1)OC(C)(C)C(=O)O)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
• InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro(^2H₄)phenoxy]-2-methylpropanoic acid
• IUPAC Traditional name: 2-[4-chloro(^2H₄)phenoxy]-2-methylpropanoic acid
• Synonyms: 2-(4-Chlorophenoxy-d4)-2-methylpropanoic Acid; 2-(p-Chlorophenoxy-d4)-2-methylpropionic Acid; α-(p-Chlorophenoxy-d4)isobutyric Acid; Chlorophibrinic-d4 Acid; Clofibric-d4 Acid

Database IDs

• CAS Number: 1184991-14-7
• PubChem SID: 162259003
• PubChem CID: 57369444

CALCULATED PROPERTIES

• Acid pKa: 3.3717146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7845361
• LogD (pH = 7.4): -0.51076025
• Log P: 2.8991327
• Molar Refractivity: 52.6178 cm^3
• Polarizability: 20.805944 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 108-110°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C586932

Antilipemic.

REFERENCES

• Chang, et al.: Biochem. Pharmacol., 16, 2053 (1967)
• Walsh, et al.: Arch. Biochem. Biophys., 130, 7 (1967)
• Witiak, et al.: J. Med. Chem., 14, 754 (1967)