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180-94-9 molecular structure
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1,5-dioxa-9-azaspiro[5.5]undecane

ChemBase ID: 91304
Molecular Formular: C8H15NO2
Molecular Mass: 157.2102
Monoisotopic Mass: 157.11027873
SMILES and InChIs

SMILES:
N1CCC2(CC1)OCCCO2
Canonical SMILES:
N1CCC2(CC1)OCCCO2
InChI:
InChI=1S/C8H15NO2/c1-6-10-8(11-7-1)2-4-9-5-3-8/h9H,1-7H2
InChIKey:
ZQGLEEFGEZLSAJ-UHFFFAOYSA-N

Cite this record

CBID:91304 http://www.chembase.cn/molecule-91304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dioxa-9-azaspiro[5.5]undecane
IUPAC Traditional name
1,5-dioxa-9-azaspiro[5.5]undecane
Synonyms
4-Piperidone propylene ketal
1,5-Dioxa-9-azaspiro[5.5]undecane 98%
CAS Number
180-94-9
MDL Number
MFCD00040749
PubChem SID
162078008
PubChem CID
2737216

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2737216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.6645494  LogD (pH = 7.4) -1.713249 
Log P 0.5308716  Molar Refractivity 41.4566 cm3
Polarizability 16.927067 Å3 Polar Surface Area 30.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
65-67°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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