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Molecule
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
Identifiers
CAS Registry Number
498-45-3
SMILES
CN1[C@@H]2C[C@@H](O)C[C@H]1[C@@H]1O[C@@H]12
InChI Key
FIMXSEMBHGTNKT-RZVDLVGDNA-N
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+
Names and Synonyms
- Scopine Common Name
- 3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, (1α,2β,4β,5α,7β)- Synonym
- Scopine Synonym
- 1αH,5αH-Tropan-3α-ol, 6β,7β-epoxy- Synonym
- (1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol Synonym
- Scopanol Synonym
- 6,7-Epoxytropine Synonym
- Scopin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.20 g/mol | CAS Common Chemistry |
| 155.19699999999997 g/mol | RDKit | |
| 155.197 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 |
| 32.47 Ų | chempirical lib | |
| LogP | -0.40890000000000004 | RDKit |
| -0.4089 | RDKit | |
| Molar Refractivity | 39.240800000000014 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 155.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 155.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NO2.
