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912761-48-9 molecular structure
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4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidine

ChemBase ID: 297657
Molecular Formular: C9H15N3O
Molecular Mass: 181.2349
Monoisotopic Mass: 181.12151212
SMILES and InChIs

SMILES:
CCc1nc(on1)C1CCNCC1
Canonical SMILES:
CCc1noc(n1)C1CCNCC1
InChI:
InChI=1S/C9H15N3O/c1-2-8-11-9(13-12-8)7-3-5-10-6-4-7/h7,10H,2-6H2,1H3
InChIKey:
PTQDWAPTOMWGGM-UHFFFAOYSA-N

Cite this record

CBID:297657 http://www.chembase.cn/molecule-297657.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidine
IUPAC Traditional name
4-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidine
Synonyms
4-(3-Ethyl-1,2,4-oxadiazol-5-yl)piperidine
4-(3-乙基-1,2,4-氧杂二唑)-5-哌啶
CAS Number
912761-48-9
MDL Number
MFCD08061039
PubChem SID
180683188
PubChem CID
24208846

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24208846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.135825  LogD (pH = 7.4) -1.1273061 
Log P 1.1788391  Molar Refractivity 50.7977 cm3
Polarizability 18.983706 Å3 Polar Surface Area 50.95 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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