Chloroquine diphosphate

The CAS register number of Chloroquine diphosphate is 50-63-5. It also can be called as N-(7-Chloro-4-quinolinyl)-N,N-dimethyl-1,4-pentanediamine diphosphate salt and the IUPAC name about this chemical is 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine; phosphoric acid. The molecular formula about this chemical is C₁₈H₂₆ClN₃^.2(H₃PO₄);C₁₈H₃₂ClN₃O₈P₂ and the molecular weight is 515.87. It belongs to the following product categories, such as Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Miscellaneous Enzyme and so on. The prototypical antimalarial agent with a mechanism that is not well understood. It has also been used to treat rheumatoid arthritis, systemic lupus erythematosus, and in the systemic therapy of amebic liver abscesses. This chemical can be used as standard anti-malarial drug. Substrate for MRP in multidrug resistant cell line and inhibits photoaffinity labelling of MRP by quinoline-based photoactive drug IAAQ.

Physical properties about Chloroquine diphosphate are: (1)ACD/LogP: 3.71; (2)ACD/LogD (pH 5.5): -0.05; (3)ACD/LogD (pH 7.4): 0.89; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 3.73; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 19.37Ų; (12)Flash Point: 232.3 °C; (13)Enthalpy of Vaporization: 72.13 kJ/mol; (14)Boiling Point: 460.6 °C at 760 mmHg; (15)Vapour Pressure: 1.15E-08 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it is limited evidence of a carcinogenic effect. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes, you also do not breathe dust.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P(O)(O)O.O=P(O)(O)O.Clc1cc2nccc(c2cc1)NC(C)CCCN(CC)CC
(2)InChI: InChI=1/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4)
(3)InChIKey: QKICWELGRMTQCR-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4)
(5)Std. InChIKey: QKICWELGRMTQCR-UHFFFAOYSA-N

The toxicity data is as follows: