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129865-52-7 molecular structure
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2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde

ChemBase ID: 18704
Molecular Formular: C9H12N2OS
Molecular Mass: 196.26938
Monoisotopic Mass: 196.06703401
SMILES and InChIs

SMILES:
c1(ncc(s1)C=O)N1CCCCC1
Canonical SMILES:
O=Cc1cnc(s1)N1CCCCC1
InChI:
InChI=1S/C9H12N2OS/c12-7-8-6-10-9(13-8)11-4-2-1-3-5-11/h6-7H,1-5H2
InChIKey:
NWOAHSDBLWFXAG-UHFFFAOYSA-N

Cite this record

CBID:18704 http://www.chembase.cn/molecule-18704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
IUPAC Traditional name
2-(piperidin-1-yl)-1,3-thiazole-5-carbaldehyde
Synonyms
2-(1-Piperidino)thiazole-5-carboxaldehyde
2-(1-Piperidinyl)thiazole-5-carboxaldehyde
2-Piperidin-1-yl-1,3-thiazole-5-carboxaldehyde 97%
2-Piperidino-1,3-thiazole-5-carbaldehyde
2-哌啶基噻唑-5-甲醛
CAS Number
129865-52-7
MDL Number
MFCD01568826
PubChem SID
160982011
PubChem CID
1479774

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1195817  LogD (pH = 7.4) 2.1196396 
Log P 2.1196404  Molar Refractivity 53.6784 cm3
Polarizability 19.662827 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)
Melting Point
47-50°C expand Show data source
48.5-49.5°C expand Show data source
63 - 64 °C expand Show data source
Storage Warning
Harmful 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
97% 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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