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21043-43-6 molecular structure
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1-cyclooctylpiperazine

ChemBase ID: 91284
Molecular Formular: C12H24N2
Molecular Mass: 196.33236
Monoisotopic Mass: 196.19394878
SMILES and InChIs

SMILES:
N1(C2CCCCCCC2)CCNCC1
Canonical SMILES:
C1CCCCC(CC1)N1CCNCC1
InChI:
InChI=1S/C12H24N2/c1-2-4-6-12(7-5-3-1)14-10-8-13-9-11-14/h12-13H,1-11H2
InChIKey:
PXPPUXBOQHHYEJ-UHFFFAOYSA-N

Cite this record

CBID:91284 http://www.chembase.cn/molecule-91284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclooctylpiperazine
IUPAC Traditional name
1-cyclooctylpiperazine
Synonyms
1-(Cyclooctyl)piperazine 97%
CAS Number
21043-43-6
MDL Number
MFCD01320900
PubChem SID
162077988
PubChem CID
2735889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2735889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1117853  LogD (pH = 7.4) -0.34860533 
Log P 2.342649  Molar Refractivity 60.9597 cm3
Polarizability 24.457176 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
75-77°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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