(2-hydroxyethyl)trimethylazanium 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate

• ChemBase ID: 164737
• Molecular Formular: C22H28ClNO5
• Molecular Mass: 421.91442
• Monoisotopic Mass: 421.16560068
• SMILES: c1c(ccc(c1)C(=O)c1ccc(cc1)OC(C)(C)C(=O)[O-])Cl.OCC[N+](C)(C)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1ccc(cc1)OC(C(=O)[O-])(C)C.OCC[N+](C)(C)C
• InChI: InChI=1S/C17H15ClO4.C5H14NO/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11;1-6(2,3)4-5-7/h3-10H,1-2H3,(H,20,21);7H,4-5H2,1-3H3/q;+1/p-1
• InChIKey: JWAZHODZSADEHB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyethyl)trimethylazanium 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
• IUPAC Traditional name: choline 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
• Synonyms: 2-Hydroxy-N,N,N-trimethylethanaminium 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate; ABT 335; Trilipix; Choline Fenofibrate

Database IDs

• CAS Number: 856676-23-8
• PubChem SID: 162258872
• PubChem CID: 11350701

CALCULATED PROPERTIES

• Acid pKa: 3.103493
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9910928
• LogD (pH = 7.4): 0.89754784
• Log P: 4.3584857
• Molar Refractivity: 94.0304 cm^3
• Polarizability: 32.3064 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 210-212°C

Safety Information

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

DETAILS

Toronto Research Chemicals - C432665

A new formulation of fenofibric acid, ABT-335, co-administered with statins.

REFERENCES

• Athyros, V., et al.: Diabetes Care, 25, 1198 (2002)
• Sacks, F., et al.: Am. J. Cardiol., 90, 139 (2002)
• Wierzbicki, A., et al.: Curr. Med. Res. Opin., 19, 155 (2002)
• Sarwar, N., et al.: Circulation, 115, 450 (2002)