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Molecule
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
Identifiers
CAS Registry Number
6238-13-7
SMILES
Cl.OC1CN2CCC1CC2
InChI Key
OYEJRVVBERZWPD-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6-7,9H,1-5H2;1H
Names and Synonyms
- 1-Azabicyclo[2.2.2]Octan-3-Ol, Hydrochloride (1:1) Synonym
- 1-Azabicyclo[2.2.2]octan-3-ol, hydrochloride (1:1) Synonym
- 3-Quinuclidinol, hydrochloride Synonym
- 1-Azabicyclo[2.2.2]octan-3-ol, hydrochloride Synonym
- 1-Azabicyclo[2.2.2]octan-3-ol, hydrochloride, (±)- Synonym
- dl-3-Quinuclidinol hydrochloride Synonym
- (±)-3-Quinuclidinol hydrochloride Synonym
- (±)-1-Azabicyclo[2.2.2]octan-3-ol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.65 g/mol | CAS Common Chemistry |
| 163.648 g/mol | RDKit | |
| 163.645 g/mol | chempirical lib | |
| 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 |
| 23.24 Ų | chempirical lib | |
| LogP | 0.4946999999999999 | RDKit |
| 0.4947 | RDKit | |
| Molar Refractivity | 42.41880000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.076391748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 163.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO.
