5-(2,5-dimethylphenoxy)-2,2-bis(2H3)methylpentanoic acid

• ChemBase ID: 169596
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: c1cc(cc(c1C)OCCCC(C)(C)C(=O)O)C
• Canonical SMILES: Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C
• InChI: InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
• InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,5-dimethylphenoxy)-2,2-bis(^2H₃)methylpentanoic acid
• IUPAC Traditional name: 5-(2,5-dimethylphenoxy)-2,2-bis(^2H₃)methylpentanoic acid
• Synonyms: 5-(2,5-Dimethylphenoxy)-2,2-(dimethyl-d6)-pentanoic Acid; 2,2-(Dimethyl-d6)-5-(2,5-xylyloxy)valeric Acid; CI-7-d6; Decrelip-d6; Genlip-d6; Gevilon-d6; Lipozid-d6; Lopid-d6; Gemfibrozil-d6

Database IDs

• PubChem SID: 162263728
• PubChem CID: 45039338

CALCULATED PROPERTIES

• Acid pKa: 4.4168005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2735415
• LogD (pH = 7.4): 1.5146497
• Log P: 4.3896437
• Molar Refractivity: 71.8191 cm^3
• Polarizability: 27.933592 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Hexane; Methanol
• Apperance: White Solid
• Melting Point: 59-60°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - G305752

An isotopically labelled analog of a serum lipid regulating agent used as an antihyperlipoproteinemic.

REFERENCES

• Kissebach, A.H., et al.: Atherosclerosis, 24, 199 (1976)
• Lewis, J.E., et al.: Pract. Cardiol., 9, 99 (1976)
• Rubins, H.B., et al.: N. Engl. J. Med., 341, 410 (1999)