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Hydroxychloroquine
CAS: 118-42-3 | C18H26ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-42-3
Molecular Formula:
C18H26ClN3O
Molecular Mass:
335.88 g/mol
Names and Synonyms:
Hydroxychloroquine
Ethanol, 2-[[4-[(7-chloro-4-quinolinyl)amino]pentyl]ethylamino]-
Ethanol, 2-[[4-[(7-chloro-4-quinolyl)amino]pentyl]ethylamino]-
2-[[4-[(7-Chloro-4-quinolinyl)amino]pentyl]ethylamino]ethanol
WIN 1258
7-Chloro-4-[4-(N-ethyl-N-β-hydroxyethylamino)-1-methylbutylamino]quinoline
7-Chloro-4-[4-[ethyl(2-hydroxyethyl)amino]-1-methylbutylamino]quinoline
7-Chloro-4-[5-(N-ethyl-N-2-hydroxyethylamino)-2-pentyl]aminoquinoline
Hydroxychloroquine
Oxychlorochin
Win 1258-2
Racemic Hydroxychloroquine
(±)-Hydroxychloroquine
Oxichloroquine
Oxychloroquine
2-([4-[(7-Chloroquinolin-4-yl)amino]pentyl](ethyl)amino)ethan-1-ol
Identifiers:
SMILES:
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChI:
InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
Key Properties
Melting Point
90 °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 | 335.88 g/mol | CAS Common Chemistry |
| 335.8790000000001 g/mol | RDKit | |
| 335.176440132 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CCO)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=XXSMGPRMXLTPCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | Hydroxychloroquine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.39 Ų | RDKit |
| LogP | 3.783000000000002 | RDKit |
| Molar Refractivity | 98.27150000000005 | RDKit |
