Home > Compound List > Compound details
446276-12-6 molecular structure
click picture or here to close

ethyl 5-amino-3-(2-hydroxyethoxy)-1,2-oxazole-4-carboxylate

ChemBase ID: 39704
Molecular Formular: C8H12N2O5
Molecular Mass: 216.19128
Monoisotopic Mass: 216.07462149
SMILES and InChIs

SMILES:
c1(c(onc1OCCO)N)C(=O)OCC
Canonical SMILES:
OCCOc1noc(c1C(=O)OCC)N
InChI:
InChI=1S/C8H12N2O5/c1-2-13-8(12)5-6(9)15-10-7(5)14-4-3-11/h11H,2-4,9H2,1H3
InChIKey:
OSFQPGHNHVDYKE-UHFFFAOYSA-N

Cite this record

CBID:39704 http://www.chembase.cn/molecule-39704.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-amino-3-(2-hydroxyethoxy)-1,2-oxazole-4-carboxylate
IUPAC Traditional name
ethyl 5-amino-3-(2-hydroxyethoxy)-1,2-oxazole-4-carboxylate
Synonyms
Ethyl 5-amino-3-(2-hydroxyethoxy)-4-isoxazolecarboxylate
CAS Number
446276-12-6
MDL Number
MFCD00172362
PubChem SID
161003011
PubChem CID
2766722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2766722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.664333  H Acceptors
H Donor LogD (pH = 5.5) 0.3551252 
LogD (pH = 7.4) 0.35512322  Log P 0.35512543 
Molar Refractivity 51.2966 cm3 Polarizability 18.94605 Å3
Polar Surface Area 107.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128 - 130 °C expand Show data source
128-130°C expand Show data source
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

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