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31637-97-5 molecular structure
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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 and InChIs

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

Cite this record

CBID:168810 http://www.chembase.cn/molecule-168810.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
31637-97-5
PubChem SID
162262942
PubChem CID
65777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6304083  LogD (pH = 7.4) 3.632525 
Log P 3.6325521  Molar Refractivity 91.3443 cm3
Polarizability 36.01947 Å3 Polar Surface Area 74.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
42-44°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Target
Others expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E933150 external link
Antilipemic; reducing lipid levels in the blood.

REFERENCES

REFERENCES

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  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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