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816429-58-0 molecular structure
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(3S,8aS)-3-benzyl-octahydropyrrolo[1,2-a]piperazine

ChemBase ID: 298150
Molecular Formular: C14H20N2
Molecular Mass: 216.322
Monoisotopic Mass: 216.16264865
SMILES and InChIs

SMILES:
c1ccc(cc1)C[C@H]1CN2CCC[C@H]2CN1
Canonical SMILES:
c1ccc(cc1)C[C@@H]1NC[C@H]2N(C1)CCC2
InChI:
InChI=1S/C14H20N2/c1-2-5-12(6-3-1)9-13-11-16-8-4-7-14(16)10-15-13/h1-3,5-6,13-15H,4,7-11H2/t13-,14-/m0/s1
InChIKey:
FMZYVYGAYTZOHQ-KBPBESRZSA-N

Cite this record

CBID:298150 http://www.chembase.cn/molecule-298150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,8aS)-3-benzyl-octahydropyrrolo[1,2-a]piperazine
IUPAC Traditional name
(3S,8aS)-3-benzyl-octahydropyrrolo[1,2-a]piperazine
Synonyms
(S,S)-3-Benzyl-1,4-diazabicyclo[4.3.0]nonane
(S,S)-3-苄基-1,4-二唑双环[4.3.0]壬烷
CAS Number
816429-58-0
MDL Number
MFCD04972244
PubChem SID
180683681
PubChem CID
17998955

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 17998955 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5827903  LogD (pH = 7.4) -0.68250847 
Log P 2.192707  Molar Refractivity 66.9925 cm3
Polarizability 26.626148 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
101-103°C/1mm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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