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61323-26-0 molecular structure
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ethyl 5-methyl-1,3-thiazole-4-carboxylate

ChemBase ID: 64630
Molecular Formular: C7H9NO2S
Molecular Mass: 171.21686
Monoisotopic Mass: 171.03539953
SMILES and InChIs

SMILES:
s1c(c(nc1)C(=O)OCC)C
Canonical SMILES:
CCOC(=O)c1ncsc1C
InChI:
InChI=1S/C7H9NO2S/c1-3-10-7(9)6-5(2)11-4-8-6/h4H,3H2,1-2H3
InChIKey:
SNOLCJGSEPTCMD-UHFFFAOYSA-N

Cite this record

CBID:64630 http://www.chembase.cn/molecule-64630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-methyl-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 5-methyl-1,3-thiazole-4-carboxylate
Synonyms
5-Methylthiazole-4-carboxylic acid ethyl ester
Ethyl 5-methylthiazole-4-carboxylate
CAS Number
61323-26-0
MDL Number
MFCD18427704
PubChem SID
162030369
PubChem CID
12300671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12300671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8240279  LogD (pH = 7.4) 1.8240346 
Log P 1.8240347  Molar Refractivity 42.7246 cm3
Polarizability 16.223803 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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