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14527-43-6 molecular structure
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1-(1,3-thiazol-4-yl)propan-1-one

ChemBase ID: 148088
Molecular Formular: C6H7NOS
Molecular Mass: 141.19088
Monoisotopic Mass: 141.02483485
SMILES and InChIs

SMILES:
CCC(=O)c1cscn1
Canonical SMILES:
CCC(=O)c1cscn1
InChI:
InChI=1S/C6H7NOS/c1-2-6(8)5-3-9-4-7-5/h3-4H,2H2,1H3
InChIKey:
FRDBSJNXMBGYRA-UHFFFAOYSA-N

Cite this record

CBID:148088 http://www.chembase.cn/molecule-148088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,3-thiazol-4-yl)propan-1-one
IUPAC Traditional name
1-(1,3-thiazol-4-yl)propan-1-one
Synonyms
Thiazole-4-carboxylic acid ethyl ester
Ethyl 4-thiazolecarboxylate
噻唑-4-羧酸乙酯
噻唑-4-甲酸乙酯
CAS Number
14527-43-6
MDL Number
MFCD03788566
PubChem SID
162242265
PubChem CID
15050021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
707112 external link Add to cart Please log in.
Data Source Data ID
PubChem 15050021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.06942  H Acceptors
H Donor LogD (pH = 5.5) 1.2760656 
LogD (pH = 7.4) 1.2760721  Log P 1.2760723 
Molar Refractivity 35.9241 cm3 Polarizability 13.732259 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
51-55 °C expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H7NO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 707112 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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