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141704-11-2 molecular structure
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ethyl 2-(1,3-thiazol-2-yl)acetate

ChemBase ID: 68334
Molecular Formular: C7H9NO2S
Molecular Mass: 171.21686
Monoisotopic Mass: 171.03539953
SMILES and InChIs

SMILES:
C(=O)(Cc1sccn1)OCC
Canonical SMILES:
CCOC(=O)Cc1nccs1
InChI:
InChI=1S/C7H9NO2S/c1-2-10-7(9)5-6-8-3-4-11-6/h3-4H,2,5H2,1H3
InChIKey:
OTMKLBXQEYBHJE-UHFFFAOYSA-N

Cite this record

CBID:68334 http://www.chembase.cn/molecule-68334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(1,3-thiazol-2-yl)acetate
IUPAC Traditional name
ethyl 2-(1,3-thiazol-2-yl)acetate
Synonyms
Ethyl 2-(thiazol-2-yl)acetate
CAS Number
141704-11-2
MDL Number
MFCD12114489
PubChem SID
162034065
PubChem CID
21835228

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.466808  H Acceptors
H Donor LogD (pH = 5.5) 1.14978 
LogD (pH = 7.4) 1.1500306  Log P 1.1500338 
Molar Refractivity 41.5689 cm3 Polarizability 16.30471 Å3
Polar Surface Area 39.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

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PATENTS

PATENTS

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INTERNET

INTERNET

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