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1-Azabicyclo[2.2.2]Octan-3-Ol, Hydrochloride (1:1)
CAS: 6238-13-7 | C7H14ClNO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6238-13-7
Molecular Formula:
C7H14ClNO
Molecular Mass:
163.65 g/mol
Names and Synonyms:
1-Azabicyclo[2.2.2]Octan-3-Ol, Hydrochloride (1:1)
1-Azabicyclo[2.2.2]octan-3-ol, hydrochloride (1:1)
3-Quinuclidinol, hydrochloride
1-Azabicyclo[2.2.2]octan-3-ol, hydrochloride
1-Azabicyclo[2.2.2]octan-3-ol, hydrochloride, (±)-
dl-3-Quinuclidinol hydrochloride
(±)-3-Quinuclidinol hydrochloride
(±)-1-Azabicyclo[2.2.2]octan-3-ol hydrochloride
Identifiers:
SMILES:
Cl.OC1CN2CCC1CC2
InChI:
InChI=1S/C7H13NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6-7,9H,1-5H2;1H
Key Properties
Melting Point
>300 °C @ Solvent: Methanol, Acetone
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 | 163.65 g/mol | CAS Common Chemistry |
| 163.648 g/mol | RDKit | |
| 163.076391748 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1CN2CCC1CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H13NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6-7,9H,1-5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OYEJRVVBERZWPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C @ Solvent: Methanol, Acetone | CAS Common Chemistry |
| Name | 1-Azabicyclo[2.2.2]octan-3-ol, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 0.4946999999999999 | RDKit |
| Molar Refractivity | 42.41880000000002 | RDKit |
