Home > Compound List > Compound details
25977-19-9 molecular structure
click picture or here to close

ethyl 3-(chloromethyl)-1,2,4-oxadiazole-5-carboxylate

ChemBase ID: 54117
Molecular Formular: C6H7ClN2O3
Molecular Mass: 190.58438
Monoisotopic Mass: 190.01451977
SMILES and InChIs

SMILES:
c1(CCl)nc(on1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1onc(n1)CCl
InChI:
InChI=1S/C6H7ClN2O3/c1-2-11-6(10)5-8-4(3-7)9-12-5/h2-3H2,1H3
InChIKey:
JIKCEFWHWIEUHQ-UHFFFAOYSA-N

Cite this record

CBID:54117 http://www.chembase.cn/molecule-54117.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(chloromethyl)-1,2,4-oxadiazole-5-carboxylate
IUPAC Traditional name
ethyl 3-(chloromethyl)-1,2,4-oxadiazole-5-carboxylate
Synonyms
Ethyl 3-chloromethyl-[1,2,4]oxadiazole-5-carboxylate
CAS Number
25977-19-9
MDL Number
MFCD09749852
PubChem SID
162058880
PubChem CID
27282007

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
059030 external link Add to cart Please log in.
Data Source Data ID
PubChem 27282007 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2824589  LogD (pH = 7.4) 1.2824589 
Log P 1.2824589  Molar Refractivity 42.3028 cm3
Polarizability 15.665373 Å3 Polar Surface Area 65.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle