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123536-14-1 molecular structure
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(3R)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride

ChemBase ID: 147339
Molecular Formular: C7H16Cl2N2
Molecular Mass: 199.12134
Monoisotopic Mass: 198.06905388
SMILES and InChIs

SMILES:
C1[C@H]2[C@H](CN(C1)CC2)N.Cl.Cl
Canonical SMILES:
N[C@H]1CN2CC[C@H]1CC2.Cl.Cl
InChI:
InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m0../s1
InChIKey:
STZHBULOYDCZET-KLXURFKVSA-N

Cite this record

CBID:147339 http://www.chembase.cn/molecule-147339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
IUPAC Traditional name
(3R)-1-azabicyclo[2.2.2]octan-3-amine dihydrochloride
Synonyms
(R)-(+)-3-Aminoquinuclidine dihydrochloride
(R)-(+)-3-氨基奎宁 二盐酸盐
CAS Number
123536-14-1
MDL Number
MFCD00191752
PubChem SID
162241529
24866027
PubChem CID
12494972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
415715 external link Add to cart Please log in.
Data Source Data ID
PubChem 12494972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.365421  LogD (pH = 7.4) -3.3024318 
Log P -0.24980986  Molar Refractivity 37.8891 cm3
Polarizability 15.227027 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +24°, c = 1 in H2O expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-38 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H14N2 · 2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415715 external link
Packaging
1 g in glass bottle
Application
This diamine and its antipode are important building blocks in the synthesis of pharmaceuticals.1,2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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