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220290-68-6 molecular structure
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2-oxa-6-azaspiro[3.4]octane

ChemBase ID: 61785
Molecular Formular: C6H11NO
Molecular Mass: 113.15764
Monoisotopic Mass: 113.08406398
SMILES and InChIs

SMILES:
C1OCC21CNCC2
Canonical SMILES:
C1NCC2(C1)COC2
InChI:
InChI=1S/C6H11NO/c1-2-7-3-6(1)4-8-5-6/h7H,1-5H2
InChIKey:
ZHAIMJRKJKQNQI-UHFFFAOYSA-N

Cite this record

CBID:61785 http://www.chembase.cn/molecule-61785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxa-6-azaspiro[3.4]octane
IUPAC Traditional name
2-oxa-6-azaspiro[3.4]octane
Synonyms
2-Oxa-6-azaspiro[3.4]octane
2-Oxa-6-azaspiro[3.4]octane
CAS Number
220290-68-6
MDL Number
MFCD14586455
PubChem SID
162027524
PubChem CID
53438323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53438323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.6830788  LogD (pH = 7.4) -3.5012794 
Log P -0.44394606  Molar Refractivity 31.1434 cm3
Polarizability 12.542403 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
187°C expand Show data source
Flash Point
63°C(145°F) expand Show data source
Density
1.08 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37-60 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-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C6H11NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L500534 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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