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92940-24-4 molecular structure
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2-(diethylamino)-1,3-thiazole-5-carbaldehyde

ChemBase ID: 18582
Molecular Formular: C8H12N2OS
Molecular Mass: 184.25868
Monoisotopic Mass: 184.06703401
SMILES and InChIs

SMILES:
c1(ncc(s1)C=O)N(CC)CC
Canonical SMILES:
CCN(c1ncc(s1)C=O)CC
InChI:
InChI=1S/C8H12N2OS/c1-3-10(4-2)8-9-5-7(6-11)12-8/h5-6H,3-4H2,1-2H3
InChIKey:
KMNXYBHVYDCCNC-UHFFFAOYSA-N

Cite this record

CBID:18582 http://www.chembase.cn/molecule-18582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(diethylamino)-1,3-thiazole-5-carbaldehyde
IUPAC Traditional name
2-(diethylamino)-1,3-thiazole-5-carbaldehyde
Synonyms
2-Diethylamino-thiazole-5-carbaldehyde
2-(Diethylamino)-1,3-thiazole-5-carboxaldehyde
2-(Diethylamino)thiazole-5-carboxaldehyde
2-(Diethylamino)-1,3-thiazole-5-carbaldehyde
2-(二乙基氨基)噻唑-5-甲醛
CAS Number
92940-24-4
MDL Number
MFCD01568828
PubChem SID
160981889
PubChem CID
2785412

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.982831  LogD (pH = 7.4) 1.9828894 
Log P 1.9828901  Molar Refractivity 51.0336 cm3
Polarizability 18.546606 Å3 Polar Surface Area 33.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120 °C @ 0.1 mBar expand Show data source
120°C/0.08mm expand Show data source
Partition Coefficient
1.324 expand Show data source
Hydrophobicity(logP)
2.193 expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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