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Scopine
CAS: 498-45-3 | C8H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
498-45-3
Molecular Formula:
C8H13NO2
Molecular Mass:
155.20 g/mol
Names and Synonyms:
Scopine
3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, (1α,2β,4β,5α,7β)-
Scopine
1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy-
(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
Scopanol
6,7-Epoxytropine
Scopin
Identifiers:
SMILES:
CN1[C@@H]2C[C@@H](O)C[C@H]1[C@@H]1O[C@@H]12
InChI:
InChI=1/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8+
Key Properties
Melting Point
75-76 °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 | 155.20 g/mol | CAS Common Chemistry |
| 155.19699999999997 g/mol | RDKit | |
| 155.094628656 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Scopine | CAS Common Chemistry |
| Canonical SMILES | OC1CC2N(C)C(C1)C3OC23 | CAS Common Chemistry |
| InChI | InChI=1/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8+ | CAS Common Chemistry |
| InChI Key | InChIKey=FIMXSEMBHGTNKT-RZVDLVGDNA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | Scopine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.40890000000000004 | RDKit |
| Molar Refractivity | 39.240800000000014 | RDKit |
