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(±)-Chloroquine Diphosphate
CAS: 50-63-5 | C18H29ClN3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-63-5
Molecular Formula:
C18H29ClN3O4P
Molecular Mass:
417.87 g/mol
Names and Synonyms:
(±)-Chloroquine Diphosphate
1,4-Pentanediamine, N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-, phosphate (1:2)
Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-, phosphate (1:2)
Quinoline, 7-chloro-4-[(4-diethylamino-1-methylbutyl)amino]-, diphosphate
3377RP
SN 7618
Aralen diphosphate
Aralen phosphate
Avloclor
Bemaphate
7-Chloro-4-[(4′-diethylamino-1-methylbutyl)amino]quinoline diphosphate
Chloroquin diphosphate
Chloroquine diphosphate
Chloroquine phosphate
Nivaquine B
Resoquine
Sanoquin
Tanakan
Arechin
Resochin
Delagil
Quingamine
Chingamin
Chingamin phosphate
Gontochin phosphate
Khingamin
Chlorochin diphosphate
WR 1522
Chloroquine dihydrogen phosphate (1:2)
Tanakan (antimalarial)
(±)-Chloroquine diphosphate
dl-Chloroquine diphosphate
NSC 14050
Tresochin
Imagon
Malaquin
Alexoquine
Cidoquine
Maladrin
Quivaclor
Identifiers:
SMILES:
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.O=P(O)(O)O
InChI:
InChI=1S/C18H26ClN3.H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H3,1,2,3,4)
Key Properties
Boiling Point
189-193 °C @ Press: 0.2-0.3 Torr
CAS Common Chemistry
Melting Point
193-195 °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 | 417.87 g/mol | CAS Common Chemistry |
| 417.8740000000001 g/mol | RDKit | |
| 417.1584207179999 g/mol | RDKit | |
| Boiling Point | 189-193 °C @ Press: 0.2-0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(O)(O)O.ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H26ClN3.H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=AEUAEICGCMSYCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | (±)-Chloroquine diphosphate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.92000000000002 Ų | RDKit |
| LogP | 3.8820000000000054 | RDKit |
| Molar Refractivity | 111.12260000000006 | RDKit |
