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(S)-3-Aminoquinuclidine Dihydrochloride
CAS: 119904-90-4 | C7H16Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119904-90-4
Molecular Formula:
C7H16Cl2N2
Molecular Mass:
199.13 g/mol
Names and Synonyms:
(S)-3-Aminoquinuclidine Dihydrochloride
1-Azabicyclo[2.2.2]octan-3-amine, hydrochloride (1:2), (3S)-
1-Azabicyclo[2.2.2]octan-3-amine, dihydrochloride, (S)-
1-Azabicyclo[2.2.2]octan-3-amine, dihydrochloride, (3S)-
3(S)-Aminoquinuclidine dihydrochloride
(S)-3-Aminoquinuclidine dihydrochloride
(S)-(-)-3-Aminoquinuclidine dihydrochloride
(3S)-3-Aminoquinuclidine dihydrochloride
(3S)-1-Azabicyclo[2.2.2]octan-3-amine dihydrochloride
(S)-Quinuclidin-3-amine dihydrochloride
Identifiers:
SMILES:
Cl.Cl.N[C@@H]1CN2CCC1CC2
InChI:
InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m1../s1
Key Properties
Melting Point
>260 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.13 g/mol | CAS Common Chemistry |
| 199.12499999999997 g/mol | RDKit | |
| 198.06905387199998 g/mol | RDKit | |
| Canonical SMILES | Cl.NC1CN2CCC1CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=STZHBULOYDCZET-XCUBXKJBSA-N | CAS Common Chemistry |
| Melting Point | >260 °C | CAS Common Chemistry |
| Name | (S)-3-Aminoquinuclidine dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| LogP | 0.8829 | RDKit |
| Molar Refractivity | 51.635400000000025 | RDKit |
