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64987-03-7 molecular structure
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ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate

ChemBase ID: 85700
Molecular Formular: C8H8N2O4S
Molecular Mass: 228.22512
Monoisotopic Mass: 228.02047775
SMILES and InChIs

SMILES:
n1c(NC=O)scc1C(=O)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=O)c1csc(n1)NC=O
InChI:
InChI=1S/C8H8N2O4S/c1-2-14-7(13)6(12)5-3-15-8(10-5)9-4-11/h3-4H,2H2,1H3,(H,9,10,11)
InChIKey:
NTACMHVXGGGRQU-UHFFFAOYSA-N

Cite this record

CBID:85700 http://www.chembase.cn/molecule-85700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
IUPAC Traditional name
ethyl 2-(2-formamido-1,3-thiazol-4-yl)-2-oxoacetate
Synonyms
Ethyl 2-(formylamino)-4-thiazoleglyoxylate
N-{4-[Ethoxy(oxo)acetyl]-1,3-thiazol-2-yl}formamide
Ethyl [2-(formylamino)-1,3-thiazol-4-yl](oxo)acetate
ethyl 2-(2-formylamino-1,3-thiazol-4-yl)-2-oxoacetate
甲酰氨基噻唑乙醛酸乙酯
CAS Number
64987-03-7
EC Number
265-299-4
MDL Number
MFCD00010412
PubChem SID
162072816
PubChem CID
2733245

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2733245 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.94259  H Acceptors
H Donor LogD (pH = 5.5) 1.1444261 
LogD (pH = 7.4) 1.1443093  Log P 1.1444275 
Molar Refractivity 52.4556 cm3 Polarizability 19.608856 Å3
Polar Surface Area 85.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
232-234°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C8H8N2O4S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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