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82258-36-4 molecular structure
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ethyl 2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate

ChemBase ID: 168812
Molecular Formular: C17H23ClO4
Molecular Mass: 326.81512
Monoisotopic Mass: 326.1284869
SMILES and InChIs

SMILES:
C1(CCCCCCOc2ccc(cc2)Cl)(OC1)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1(CCCCCCOc2ccc(cc2)Cl)OC1
InChI:
InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3
InChIKey:
DZLOHEOHWICNIL-UHFFFAOYSA-N

Cite this record

CBID:168812 http://www.chembase.cn/molecule-168812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate
IUPAC Traditional name
ethyl 2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate
Synonyms
2-[6-(4-Chlorophenoxy)hexyl]oxiranecarboxylic Acid, Ethyl Ester
rac- Etomoxir
CAS Number
82258-36-4
PubChem SID
162262944
PubChem CID
123823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E933500 external link Add to cart
PubChem 123823 external link
Data Source Data ID Price
TRC
E933500 external link Add to cart Please log in.
Data Source Data ID
PubChem 123823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.380747  LogD (pH = 7.4) 4.380747 
Log P 4.380747  Molar Refractivity 85.0258 cm3
Polarizability 33.875507 Å3 Polar Surface Area 48.06 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Low Melting amorphous Solid expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E933500 external link
An inhibitor of carnitine palmitoyltransferase A (CPT1), which is required for the oexidation of long-chain acyl CoA esters. A strong inhibitor of mitochondrial CPT1 and is a candidate as an anti-diabetic drug.

REFERENCES

REFERENCES

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  • • Lopaschuk, G., et al.: Mol. Cell. Biochem., 88, 175 (1989)
  • • Reinauer, H., et al.: J. Clin. Chem .Clin. Biochem., 28, 335 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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