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874827-32-4 molecular structure
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ethyl 2-oxo-2,3-dihydro-1,3-oxazole-4-carboxylate

ChemBase ID: 291379
Molecular Formular: C6H7NO4
Molecular Mass: 157.12408
Monoisotopic Mass: 157.03750771
SMILES and InChIs

SMILES:
O=C(c1coc(=O)[nH]1)OCC
Canonical SMILES:
CCOC(=O)c1coc(=O)[nH]1
InChI:
InChI=1S/C6H7NO4/c1-2-10-5(8)4-3-11-6(9)7-4/h3H,2H2,1H3,(H,7,9)
InChIKey:
QWJPLUWNLLBZCY-UHFFFAOYSA-N

Cite this record

CBID:291379 http://www.chembase.cn/molecule-291379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxo-2,3-dihydro-1,3-oxazole-4-carboxylate
IUPAC Traditional name
ethyl 2-oxo-3H-1,3-oxazole-4-carboxylate
Synonyms
Ethyl 2-oxo-2,3-dihydrooxazole-4-carboxylate
CAS Number
874827-32-4
MDL Number
MFCD09878408
PubChem SID
180676910
PubChem CID
46738668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD231206 Please log in.
Data Source Data ID
PubChem 46738668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.6877875  H Acceptors
H Donor LogD (pH = 5.5) 0.36059263 
LogD (pH = 7.4) 0.20733806  Log P 0.3630806 
Molar Refractivity 35.2178 cm3 Polarizability 13.653312 Å3
Polar Surface Area 64.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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