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Cinchonan-9-Ol, Hydrochloride (1:?), (9S)-
CAS: 24302-67-8 | C19H23ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24302-67-8
Molecular Formula:
C19H23ClN2O
Molecular Mass:
330.86 g/mol
Names and Synonyms:
Cinchonan-9-Ol, Hydrochloride (1:?), (9S)-
Cinchonan-9-ol, hydrochloride (1:?), (9S)-
Cinchonine, hydrochloride
Cinchonan-9-ol, hydrochloride, (9S)-
Identifiers:
SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.Cl
InChI:
InChI=1S/C19H22N2O.ClH/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;1H/t13-,14-,18+,19-;/m0./s1
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 | 330.86 g/mol | CAS Common Chemistry |
| 330.859 g/mol | RDKit | |
| 330.149891036 g/mol | RDKit | |
| Canonical SMILES | Cl.OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O.ClH/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;1H/t13-,14-,18+,19-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IMUHWLVEEVGMBC-BKUXTCEESA-N | CAS Common Chemistry |
| Name | Cinchonan-9-ol, hydrochloride (1:?), (9S)- | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 3.5864000000000034 | RDKit |
| Molar Refractivity | 95.72280000000005 | RDKit |
