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842130-48-7 molecular structure
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ethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate

ChemBase ID: 180201
Molecular Formular: C7H8ClNO2S
Molecular Mass: 205.66192
Monoisotopic Mass: 204.99642718
SMILES and InChIs

SMILES:
c1(nc(sc1)CCl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1csc(n1)CCl
InChI:
InChI=1S/C7H8ClNO2S/c1-2-11-7(10)5-4-12-6(3-8)9-5/h4H,2-3H2,1H3
InChIKey:
JFAHIGKQDWEJJP-UHFFFAOYSA-N

Cite this record

CBID:180201 http://www.chembase.cn/molecule-180201.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2-(chloromethyl)thiazole-4-carboxylate
CAS Number
842130-48-7
PubChem SID
164236111
PubChem CID
24715135

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHH17014 external link Add to cart Please log in.
Data Source Data ID
PubChem 24715135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.838582  LogD (pH = 7.4) 1.8385824 
Log P 1.8385824  Molar Refractivity 46.8622 cm3
Polarizability 18.211088 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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