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Quinine
CAS: 130-95-0 | C20H24N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
130-95-0
Molecular Formula:
C20H24N2O2
Molecular Mass:
324.42 g/mol
Names and Synonyms:
Quinine
Cinchonan-9-ol, 6′-methoxy-, (8α,9R)-
Quinine
(8α,9R)-6′-Methoxycinchonan-9-ol
6′-Methoxycinchonidine
(-)-Quinine
(8S,9R)-Quinine
(R)-(-)-Quinine
NSC 192949
WR297608
Qualaquin
Mosgard
Quinlup
Quine 9
Cinkona
Quinex
Quinlex
Rezquin
QSM
SW 85833
(R)-(6-Methoxy-4-quinolyl)[(2S)-5-vinylquinuclidin-2-yl]methanol
Identifiers:
SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChI:
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
Key Properties
Melting Point
57 °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 | 324.42 g/mol | CAS Common Chemistry |
| 324.4240000000001 g/mol | RDKit | |
| 324.183778008 g/mol | RDKit | |
| Canonical SMILES | OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LOUPRKONTZGTKE-WZBLMQSHSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | Quinine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.59 Ų | RDKit |
| LogP | 3.1732000000000014 | RDKit |
| Molar Refractivity | 95.02680000000007 | RDKit |
