Home > Compound List > Compound details
104776-70-7 molecular structure
click picture or here to close

ethyl 5-acetyl-1,2-oxazole-3-carboxylate

ChemBase ID: 53790
Molecular Formular: C8H9NO4
Molecular Mass: 183.16136
Monoisotopic Mass: 183.05315777
SMILES and InChIs

SMILES:
o1c(cc(n1)C(=O)OCC)C(=O)C
Canonical SMILES:
CCOC(=O)c1noc(c1)C(=O)C
InChI:
InChI=1S/C8H9NO4/c1-3-12-8(11)6-4-7(5(2)10)13-9-6/h4H,3H2,1-2H3
InChIKey:
WHZRTVZOVQOWLG-UHFFFAOYSA-N

Cite this record

CBID:53790 http://www.chembase.cn/molecule-53790.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-acetyl-1,2-oxazole-3-carboxylate
IUPAC Traditional name
ethyl 5-acetyl-1,2-oxazole-3-carboxylate
Synonyms
5-Acetyl-isoxazole-3-carboxylic acid ethyl ester
Ethyl 5-acetylisoxazole-3-carboxylate
CAS Number
104776-70-7
MDL Number
MFCD00085046
PubChem SID
162058553
PubChem CID
2736353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.299292  H Acceptors
H Donor LogD (pH = 5.5) 0.3615751 
LogD (pH = 7.4) 0.36157456  Log P 0.3615751 
Molar Refractivity 44.1822 cm3 Polarizability 16.48466 Å3
Polar Surface Area 69.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
64-66°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
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

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