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7210-77-7 molecular structure
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dimethyl-1,3-thiazol-5-yl propanoate

ChemBase ID: 295650
Molecular Formular: C8H11NO2S
Molecular Mass: 185.24344
Monoisotopic Mass: 185.0510496
SMILES and InChIs

SMILES:
CCC(=O)Oc1c(nc(s1)C)C
Canonical SMILES:
CCC(=O)Oc1sc(nc1C)C
InChI:
InChI=1S/C8H11NO2S/c1-4-7(10)11-8-5(2)9-6(3)12-8/h4H2,1-3H3
InChIKey:
PEMGSWBNOOUPHK-UHFFFAOYSA-N

Cite this record

CBID:295650 http://www.chembase.cn/molecule-295650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethyl-1,3-thiazol-5-yl propanoate
IUPAC Traditional name
dimethyl-1,3-thiazol-5-yl propanoate
Synonyms
2,4-Dimethylthiazole-5-carboxylic acid ethyl ester
Ethyl 2,4-dimethylthiazole-5-carboxylate
2,4-二甲基噻唑-5-甲酸乙酯
CAS Number
7210-77-7
MDL Number
MFCD00052874
PubChem SID
180681181
PubChem CID
42552778

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 42552778 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3601396  LogD (pH = 7.4) 1.3602647 
Log P 1.3602663  Molar Refractivity 45.2178 cm3
Polarizability 17.97003 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-50°C expand Show data source
TSCA Listed
expand Show data source
Purity
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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