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163719-73-1 molecular structure
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ethyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate

ChemBase ID: 802877
Molecular Formular: C9H14N2O3
Molecular Mass: 198.21906
Monoisotopic Mass: 198.10044232
SMILES and InChIs

SMILES:
o1nc(nc1C(=O)OCC)C(C)(C)C
Canonical SMILES:
CCOC(=O)c1onc(n1)C(C)(C)C
InChI:
InChI=1S/C9H14N2O3/c1-5-13-7(12)6-10-8(11-14-6)9(2,3)4/h5H2,1-4H3
InChIKey:
VZDMDNVKCBYOAD-UHFFFAOYSA-N

Cite this record

CBID:802877 http://www.chembase.cn/molecule-802877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate
IUPAC Traditional name
ethyl 3-tert-butyl-1,2,4-oxadiazole-5-carboxylate
Synonyms
ETHYL 3-TERT-BUTYL-1,2,4-OXADIAZOLE-5-CARBOXYLATE
CAS Number
163719-73-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19479 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19479 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8808239  LogD (pH = 7.4) 2.8808239 
Log P 2.480824  Molar Refractivity 51.252 cm3
Polarizability 19.097149 Å3 Polar Surface Area 65.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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