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328275-97-4 molecular structure
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ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate

ChemBase ID: 11310
Molecular Formular: C10H12N2O4S
Molecular Mass: 256.27828
Monoisotopic Mass: 256.05177787
SMILES and InChIs

SMILES:
C1(CC(=O)OC1)(c1nc(sc1)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1(COC(=O)C1)c1csc(n1)N
InChI:
InChI=1S/C10H12N2O4S/c1-2-15-8(14)10(3-7(13)16-5-10)6-4-17-9(11)12-6/h4H,2-3,5H2,1H3,(H2,11,12)
InChIKey:
LYYVOYIVHCKYQX-UHFFFAOYSA-N

Cite this record

CBID:11310 http://www.chembase.cn/molecule-11310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate
IUPAC Traditional name
ethyl 3-(2-amino-1,3-thiazol-4-yl)-5-oxooxolane-3-carboxylate
Synonyms
3-(2-Amino-thiazol-4-yl)-5-oxo-tetrahydro-furan-3-carboxylic acid ethyl ester
CAS Number
328275-97-4
MDL Number
MFCD00442719
PubChem SID
160974617
PubChem CID
3143117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008256 external link Add to cart Please log in.
Data Source Data ID
PubChem 3143117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.660883  H Acceptors
H Donor LogD (pH = 5.5) 0.59498096 
LogD (pH = 7.4) 0.6203568  Log P 0.6206907 
Molar Refractivity 59.5178 cm3 Polarizability 23.125463 Å3
Polar Surface Area 91.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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