2-(pyridine-3-carbonyloxy)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

• ChemBase ID: 168810
• Molecular Formular: C18H18ClNO5
• Molecular Mass: 363.79222
• Monoisotopic Mass: 363.08735036
• SMILES: c1ccc(cn1)C(=O)OCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C
• Canonical SMILES: Clc1ccc(cc1)OC(C(=O)OCCOC(=O)c1cccnc1)(C)C
• InChI: InChI=1S/C18H18ClNO5/c1-18(2,25-15-7-5-14(19)6-8-15)17(22)24-11-10-23-16(21)13-4-3-9-20-12-13/h3-9,12H,10-11H2,1-2H3
• InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-3-carbonyloxy)ethyl 2-(4-chlorophenoxy)-2-methylpropanoate
• IUPAC Traditional name: etofibrate
• Synonyms: 3-Pyridinecarboxylic Acid 2-[2-(4-Chlorophenoxy)-2-methyl-1-oxopropoxy]ethyl Ester; Ethofibrate; Lipo-Merz; Tricerol; Etofibrate

Database IDs

• CAS Number: 31637-97-5
• PubChem SID: 162262942
• PubChem CID: 65777

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6304083
• LogD (pH = 7.4): 3.632525
• Log P: 3.6325521
• Molar Refractivity: 91.3443 cm^3
• Polarizability: 36.01947 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 42-44°C

Safety Information

• Storage Condition: Refrigerator

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base

DETAILS

Toronto Research Chemicals - E933150

Antilipemic; reducing lipid levels in the blood.

REFERENCES

• Webb, S., et al.: Toxicol. Lett., 142, 157 (2003)
• Calabuig, C., et al.: Int. J. Pharm., 278, 111 (2003)
• El-Gindy, A., et al.: J. Pharm. Biomed. Anal., 43, 196 (2003)