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478030-49-8 molecular structure
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ethyl 3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate

ChemBase ID: 54120
Molecular Formular: C11H9ClN2O3
Molecular Mass: 252.65376
Monoisotopic Mass: 252.03016984
SMILES and InChIs

SMILES:
c1(c2cc(ccc2)Cl)nc(on1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1onc(n1)c1cccc(c1)Cl
InChI:
InChI=1S/C11H9ClN2O3/c1-2-16-11(15)10-13-9(14-17-10)7-4-3-5-8(12)6-7/h3-6H,2H2,1H3
InChIKey:
WIJSONSWHMEIAC-UHFFFAOYSA-N

Cite this record

CBID:54120 http://www.chembase.cn/molecule-54120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
IUPAC Traditional name
ethyl 3-(3-chlorophenyl)-1,2,4-oxadiazole-5-carboxylate
Synonyms
Ethyl 3-(3-chlorophenyl)-[1,2,4]oxadiazole-5-carboxylate
CAS Number
478030-49-8
MDL Number
MFCD02102655
PubChem SID
162058883
PubChem CID
1472624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 1472624 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.112806  LogD (pH = 7.4) 3.112806 
Log P 3.112806  Molar Refractivity 73.1411 cm3
Polarizability 23.94335 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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