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40369-91-3 molecular structure
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1,4-dioxa-7-azaspiro[4.5]decane

ChemBase ID: 241173
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
C12(OCCO1)CNCCC2
Canonical SMILES:
C1CCC2(CN1)OCCO2
InChI:
InChI=1S/C7H13NO2/c1-2-7(6-8-3-1)9-4-5-10-7/h8H,1-6H2
InChIKey:
FZWPOVPBHOSLFN-UHFFFAOYSA-N

Cite this record

CBID:241173 http://www.chembase.cn/molecule-241173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dioxa-7-azaspiro[4.5]decane
IUPAC Traditional name
1,4-dioxa-7-azaspiro[4.5]decane
Synonyms
1,4-dioxa-7-azaspiro[4.5]decane
1,4-Dioxa-7-aza-spiro[4.5]decane
CAS Number
40369-91-3
MDL Number
MFCD11858448
PubChem SID
164297083
PubChem CID
12394773

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12394773 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.7333689  LogD (pH = 7.4) -1.2251418 
Log P 0.2789266  Molar Refractivity 37.308 cm3
Polarizability 15.092001 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.0020 expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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