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Molecule
Chloroquine
CAS: 54-05-7 · C18H26ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54-05-7
- Molecular Formula
- C18H26ClN3
- Molecular Mass
- 319.88 g/mol
Identifiers
CAS Registry Number
54-05-7
SMILES
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChI Key
WHTVZRBIWZFKQO-UHFFFAOYSA-N
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)
Names and Synonyms
- Chloroquine Synonym
- 1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl- Synonym
- Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]- Synonym
- N4-(7-Chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine Synonym
- Aralen Synonym
- Chloraquine Synonym
- 7-Chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]quinoline Synonym
- Chloroquine Synonym
- Artrichin Synonym
- Bipiquin Synonym
- Reumachlor Synonym
- Chlorochin Synonym
- Ronaquine Synonym
- ST 121 Synonym
- ST 121 (pharmaceutical) Synonym
- (±)-Chloroquine Synonym
- RP 3377 Synonym
- Capquin Synonym
- NSC 187208 Synonym
- Cloquin Synonym
- Nivaquinp Synonym
- E-Vivax Synonym
- Hcqs Synonym
- Premoquine Synonym
- Maliago Synonym
- Chlorolex Synonym
- Rosq Synonym
- 1,4-Pentanediamine N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.88 g/mol | CAS Common Chemistry |
| 319.88000000000005 g/mol | RDKit | |
| 319.877 g/mol | chempirical lib | |
| 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 |
| 27.4 Ų | chempirical lib | |
| LogP | 4.810600000000004 | RDKit |
| 4.8106 | RDKit | |
| 4.54 | chempirical lib | |
| Molar Refractivity | 96.85970000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 319.18152551199995 g/mol | RDKit |
| Boiling Point | 212-214 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 319.88 g/mol. Edit any field — others recompute live.
