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220389-76-4 molecular structure
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2-ethoxy-1,3-thiazole-5-carbaldehyde

ChemBase ID: 59502
Molecular Formular: C6H7NO2S
Molecular Mass: 157.19028
Monoisotopic Mass: 157.01974947
SMILES and InChIs

SMILES:
c1(ncc(s1)C=O)OCC
Canonical SMILES:
CCOc1ncc(s1)C=O
InChI:
InChI=1S/C6H7NO2S/c1-2-9-6-7-3-5(4-8)10-6/h3-4H,2H2,1H3
InChIKey:
OMUBNKUNEFRWQE-UHFFFAOYSA-N

Cite this record

CBID:59502 http://www.chembase.cn/molecule-59502.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethoxy-1,3-thiazole-5-carbaldehyde
IUPAC Traditional name
2-ethoxy-1,3-thiazole-5-carbaldehyde
Synonyms
2-Ethoxy-1,3-thiazole-5-carbaldehyde
CAS Number
220389-76-4
MDL Number
MFCD09693783
PubChem SID
162064265
PubChem CID
11008181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 11008181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.360367  LogD (pH = 7.4) 1.3603671 
Log P 1.3603671  Molar Refractivity 38.3196 cm3
Polarizability 14.482014 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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