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1009620-97-6 molecular structure
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ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate

ChemBase ID: 54118
Molecular Formular: C6H7ClN2O3
Molecular Mass: 190.58438
Monoisotopic Mass: 190.01451977
SMILES and InChIs

SMILES:
c1(C(=O)OCC)nc(on1)CCl
Canonical SMILES:
CCOC(=O)c1noc(n1)CCl
InChI:
InChI=1S/C6H7ClN2O3/c1-2-11-6(10)5-8-4(3-7)12-9-5/h2-3H2,1H3
InChIKey:
AUTFGCQEAOOQAR-UHFFFAOYSA-N

Cite this record

CBID:54118 http://www.chembase.cn/molecule-54118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
IUPAC Traditional name
ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
Synonyms
Ethyl 5-chloromethyl-[1,2,4]oxadiazole-3-carboxylate
Ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
CAS Number
1009620-97-6
MDL Number
MFCD11052346
PubChem SID
162058881
PubChem CID
42605226

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 15.665429 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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