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Nortropine
CAS: 538-09-0 | C7H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
538-09-0
Molecular Formula:
C7H13NO
Molecular Weight:
127.187 g/mol
Names and Synonyms:
Nortropine
8-Azabicyclo[3.2.1]octan-3-ol, (3-endo)-
Nortropine
1αH,5αH-Nortropan-3α-ol
8-Azabicyclo[3.2.1]octan-3-ol, endo-
(3-endo)-8-Azabicyclo[3.2.1]octan-3-ol
Tropigenine
Tropigenin
Nortropin
Nortropenol
NSC 72850
N-Demethyltropine
endo-8-Azabicyclo[3.2.1]octan-3-ol
3α-Nortropanol
Identifiers:
SMILES:
O[C@H]1C[C@H]2CC[C@@H](C1)N2
InChI:
InChI=1/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 127.19 g/mol | Legacy Database |
| cas-canonical-smile | OC1CC2NC(CC2)C1 None | Legacy Database |
| cas-inchi | InChI=1/C7H13NO/c9-7-3-5-1-2-6(4-7)8-5/h5-9H,1-4H2/t5-,6+,7+ None | Legacy Database |
| cas-inchi-key | InChIKey=YYMCYJLIYNNOMK-ZMONIFLSNA-N None | Legacy Database |
| cas-melting-point | 161 °C None | Legacy Database |
| cas-name | Nortropine None | Legacy Database |
| LogP | 0.2616999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.187 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.26 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.18649999999999 | RDKit |
