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1207174-87-5 molecular structure
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2-oxa-6-azaspiro[3.4]octan-7-one

ChemBase ID: 61792
Molecular Formular: C6H9NO2
Molecular Mass: 127.14116
Monoisotopic Mass: 127.06332853
SMILES and InChIs

SMILES:
C1OCC21CNC(=O)C2
Canonical SMILES:
O=C1NCC2(C1)COC2
InChI:
InChI=1S/C6H9NO2/c8-5-1-6(2-7-5)3-9-4-6/h1-4H2,(H,7,8)
InChIKey:
XOEBLSZYSCOXCH-UHFFFAOYSA-N

Cite this record

CBID:61792 http://www.chembase.cn/molecule-61792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxa-6-azaspiro[3.4]octan-7-one
IUPAC Traditional name
2-oxa-6-azaspiro[3.4]octan-7-one
Synonyms
2-Oxa-6-azaspiro[3.4]octan-7-one
2-Oxa-6-azaspiro[3.4]octan-7-one
CAS Number
1207174-87-5
MDL Number
MFCD14586414
PubChem SID
162027531
PubChem CID
53484295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53484295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.319213  H Acceptors
H Donor LogD (pH = 5.5) -1.2364744 
LogD (pH = 7.4) -1.2364744  Log P -1.2364744 
Molar Refractivity 31.1669 cm3 Polarizability 12.2825 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C6H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L500119 external link
Other Notes
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Sales restrictions may apply.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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