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Cinchonine
CAS: 118-10-5 | C19H22N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-10-5
Molecular Formula:
C19H22N2O
Molecular Mass:
294.40 g/mol
Names and Synonyms:
Cinchonine
Cinchonan-9-ol, (9S)-
Cinchonine
(9S)-Cinchonan-9-ol
d-Cinchonine
(+)-Cinchonine
(8R,9S)-Cinchonine
NSC 6176
Identifiers:
SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChI:
InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
Key Properties
Melting Point
265 °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 | 294.40 g/mol | CAS Common Chemistry |
| 294.398 g/mol | RDKit | |
| 294.17321332399996 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cinchonine | CAS Common Chemistry |
| Canonical SMILES | OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KMPWYEUPVWOPIM-QAMTZSDWSA-N | CAS Common Chemistry |
| Melting Point | 265 °C | CAS Common Chemistry |
| Name | Cinchonine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.36 Ų | RDKit |
| LogP | 3.164600000000002 | RDKit |
| Molar Refractivity | 88.47480000000006 | RDKit |
