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3-Oxa-9-Azatricyclo[3.3.1.02,4]Nonan-7-Ol, 9-Methyl-, Hydrochloride (1:1), (1Α,2Β,4Β,5Α,7Β)-
CAS: 85700-55-6 | C8H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85700-55-6
Molecular Formula:
C8H14ClNO2
Molecular Mass:
191.66 g/mol
Names and Synonyms:
3-Oxa-9-Azatricyclo[3.3.1.02,4]Nonan-7-Ol, 9-Methyl-, Hydrochloride (1:1), (1Α,2Β,4Β,5Α,7Β)-
3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, hydrochloride (1:1), (1α,2β,4β,5α,7β)-
3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, hydrochloride, (1α,2β,4β,5α,7β)-
Scopine hydrochloride
Identifiers:
SMILES:
CN1[C@@H]2C[C@@H](O)C[C@H]1[C@@H]1O[C@@H]12.Cl
InChI:
InChI=1/C8H13NO2.ClH/c1-9-5-2-4(10)3-6(9)8-7(5)11-8;/h4-8,10H,2-3H2,1H3;1H/t4-,5-,6+,7-,8+;
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 | 191.66 g/mol | CAS Common Chemistry |
| 191.658 g/mol | RDKit | |
| 191.071306368 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1CC2N(C)C(C1)C3OC32 | CAS Common Chemistry |
| InChI | InChI=1/C8H13NO2.ClH/c1-9-5-2-4(10)3-6(9)8-7(5)11-8;/h4-8,10H,2-3H2,1H3;1H/t4-,5-,6+,7-,8+; | CAS Common Chemistry |
| InChI Key | InChIKey=BBBRAOXIMQHVCR-YSJWXMLMNA-N | CAS Common Chemistry |
| Name | 3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, hydrochloride (1:1), (1α,2β,4β,5α,7β)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 36.0 Ų | RDKit |
| LogP | 0.012900000000000023 | RDKit |
| Molar Refractivity | 46.48880000000004 | RDKit |
