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Lupinine
CAS: 486-70-4 | C10H19NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
486-70-4
Molecular Formula:
C10H19NO
Molecular Mass:
169.27 g/mol
Names and Synonyms:
Lupinine
2H-Quinolizine-1-methanol, octahydro-, (1R,9aR)-
Lupinine
2H-Quinolizine-1-methanol, octahydro-, (1R-trans)-
(1R,9aR)-Octahydro-2H-quinolizine-1-methanol
(-)-Lupinine
(-)-Octahydro-1H-quinolizine-1-methanol
NSC 21723
(1R,9aR)-(Octahydroquinolizin-1-yl)methanol
1-((1R,9aR)-Octahydroquinolizidin-1-yl)methanol
(R,R)-1-(Hydroxymethyl)octahydroindolizine
Identifiers:
SMILES:
OC[C@@H]1CCCN2CCCC[C@H]12
InChI:
InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1
Key Properties
Boiling Point
270 °C
CAS Common Chemistry
Melting Point
70 °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 | 169.27 g/mol | CAS Common Chemistry |
| 169.268 g/mol | RDKit | |
| 169.146664228 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lupinine | CAS Common Chemistry |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1CCCN2CCCCC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HDVAWXXJVMJBAR-VHSXEESVSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | Lupinine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| LogP | 1.2431999999999999 | RDKit |
| Molar Refractivity | 49.021800000000034 | RDKit |
