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93643-24-4 molecular structure
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(8aR)-octahydropyrrolo[1,2-a]piperazine

ChemBase ID: 70263
Molecular Formular: C7H14N2
Molecular Mass: 126.19946
Monoisotopic Mass: 126.11569846
SMILES and InChIs

SMILES:
N12CCNC[C@H]1CCC2
Canonical SMILES:
N1CCN2[C@@H](C1)CCC2
InChI:
InChI=1S/C7H14N2/c1-2-7-6-8-3-5-9(7)4-1/h7-8H,1-6H2/t7-/m1/s1
InChIKey:
FTTATHOUSOIFOQ-SSDOTTSWSA-N

Cite this record

CBID:70263 http://www.chembase.cn/molecule-70263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8aR)-octahydropyrrolo[1,2-a]piperazine
IUPAC Traditional name
(8aR)-octahydropyrrolo[1,2-a]piperazine
Synonyms
(R)-1,4-Diazabicyclo[4.3.0]nonane
(8aS)-Octahydropyrrolo[1,2-a]pyrazine
(6S)-1,4-Diazabicyclo[4.3.0]nonane
(R)-Octahydropyrrolo[1,2-a]pyrazine
(R)-1,4-Diazabicyclo[4.3.0]nonane
(R)-1,4-二唑双环[4.3.0]壬烷
CAS Number
93643-24-4
96193-27-0
MDL Number
MFCD03787926
MFCD09752820
PubChem SID
162035986
PubChem CID
7004239

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.3727372  LogD (pH = 7.4) -2.934824 
Log P 0.11980564  Molar Refractivity 37.9547 cm3
Polarizability 15.227027 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
65-69°C/3mm expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3267 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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