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828934-41-4(anhydrous) molecular structure
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sodium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate hydrate

ChemBase ID: 154187
Molecular Formular: C15H20ClNaO5
Molecular Mass: 338.75907
Monoisotopic Mass: 338.0896957
SMILES and InChIs

SMILES:
c1cc(ccc1OCCCCCC[C@@]1(CO1)C(=O)[O-])Cl.O.[Na+]
Canonical SMILES:
Clc1ccc(cc1)OCCCCCC[C@@]1(CO1)C(=O)[O-].O.[Na+]
InChI:
InChI=1S/C15H19ClO4.Na.H2O/c16-12-5-7-13(8-6-12)19-10-4-2-1-3-9-15(11-20-15)14(17)18;;/h5-8H,1-4,9-11H2,(H,17,18);;1H2/q;+1;/p-1/t15-;;/m1../s1
InChIKey:
WENJLJJSJDAJDN-QCUBGVIVSA-M

Cite this record

CBID:154187 http://www.chembase.cn/molecule-154187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate hydrate
IUPAC Traditional name
sodium (2R)-2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate hydrate
Synonyms
R(+)-2-[6-(4-Chlorophenoxy)hexyl]-oxirane-2-carboxylic acid sodium salt hydrate
(+)-Etomoxir sodium salt hydrate
CAS Number
828934-41-4(anhydrous)
MDL Number
MFCD11044452
PubChem SID
24724474
162248326
PubChem CID
23675376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E1905 external link Add to cart Please log in.
Data Source Data ID
PubChem 23675376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7363098  H Acceptors
H Donor LogD (pH = 5.5) 2.1143193 
LogD (pH = 7.4) 0.58756644  Log P 3.8780446 
Molar Refractivity 86.3452 cm3 Polarizability 29.850824 Å3
Polar Surface Area 61.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: freely soluble expand Show data source
Apperance
white powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H18ClO4 · Na · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E1905 external link
Biochem/physiol Actions
Irreversible O-carnitine palmitoyltransferase-1 (CPT-1) inhibitor; PPARα activator
Packaging
Store tightly sealed, protected from exposure to light

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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