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Chloroquine
CAS: 54-05-7 | C18H26ClN3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
54-05-7
Molecular Formula:
C18H26ClN3
Molecular Mass:
319.88 g/mol
Names and Synonyms:
Chloroquine
1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-
Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-
N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine
Aralen
Chloraquine
7-Chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]quinoline
Chloroquine
Artrichin
Bipiquin
Reumachlor
Chlorochin
Ronaquine
ST 121
ST 121 (pharmaceutical)
(±)-Chloroquine
RP 3377
Capquin
NSC 187208
Cloquin
Nivaquinp
E-Vivax
Hcqs
Premoquine
Maliago
Chlorolex
Rosq
1,4-Pentanediamine N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-
Identifiers:
SMILES:
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChI:
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
Key Properties
Boiling Point
212-214 °C @ Press: 0.2 Torr
CAS Common Chemistry
Melting Point
87-92 °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 | 319.88 g/mol | CAS Common Chemistry |
| 319.88000000000005 g/mol | RDKit | |
| 319.18152551199995 g/mol | RDKit | |
| Boiling Point | 212-214 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=WHTVZRBIWZFKQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-92 °C | CAS Common Chemistry |
| Name | Chloroquine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.16 Ų | RDKit |
| LogP | 4.810600000000004 | RDKit |
| Molar Refractivity | 96.85970000000006 | RDKit |
