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Basic Information

Molecular Structure:
CAS No.:	50-63-5
Name:	Chloroquine diphosphate
Article Data:	2

Formula:	C₁₈H₂₆ClN₃^.2(H₃PO₄)
Molecular Weight:	515.868
Synonyms:	Nivaquine B;Chloroquin diphosphate;Sanoquin;Arolen;Tanakene;Aralen;Chingamin phosphate;Gontochin phosphate;Khingamin;Chingamin;1,4-Pentanediamine,N4-(7-chloro-4- quinolinyl)-N1,N1-diethyl-,phosphate (1:2);Aralen phosphate;Arechin;Aralen (TN);Chloroquine phosphate;Resochin;Aralen diphosphate;7-Chloro-4-[(4-diethylamino-1-methylbutyl)amino]quinoline diphosphate;Resoquine;Resochin diphosphate;Quinoline, 7-chloro-4-[[4- (diethylamino)-1-methylbutyl]amino]-, phosphate (1:2);Quinoline, 7-chloro-4-[[4-(diethylamino)-1-methylbutyl]amino]-, phosphate;Delagil;Prestwick_867;Quinoline, 7-chloro-4-(4-diethylamino-1-methyl-butylamino)-, diphosphate;Quingamine;
EINECS:	200-055-2
Density:	==
Melting Point:	200 °C (dec.)(lit.)
Boiling Point:	460.6 °C at 760 mmHg
Flash Point:	232.3 °C
Solubility:	H₂O: 50 mg/mL, clear
Appearance:	White Solid
Hazard Symbols:	Xn
Risk Codes:	22-40-20/21/22
Safety:	22-24/25-36
Transport Information:	UN 1544
PSA:	203.30000
LogP:	3.02640

Synthetic route

: 54-05-7
Chloroquine

: 50-63-5
chloroquine phosphate

Conditions

Conditions	Yield
With phosphoric acid In ethanol	80.32%
With phosphoric acid In ethanol at 60 - 65℃;	66.11%

: 50-63-5
chloroquine phosphate

: 54-05-7
Chloroquine

Conditions

Conditions	Yield
With sodium hydroxide In water; ethyl acetate at 0℃; for 1h;	94%
With sodium hydroxide In water at 0℃; for 0.5h;	94%
With sodium hydroxide In water
With sodium hydroxide In dichloromethane; water

: 10025-99-7
potassium tetrachloroplatinate(II)

: 50-63-5
chloroquine phosphate

: trans-Pt(chloroquine diphosphate)2(Cl)2

Conditions

Conditions	Yield
In water at 20℃; for 18h;	87.8%

: 14104-20-2
silver tetrafluoroborate

: 52462-29-0
[ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2

: 7732-18-5
water

: 50-63-5
chloroquine phosphate

: [Ru(II)(η6-p-cymene)(η6-chloroquineH2)](BF4)2(H2PO4)2*2H2O

Conditions

Conditions	Yield
In water under N2; Ru complex dissolved in water at 55°C, addn. of silver salt and chloroquine diphosphate, mixt. stirred at 55°C for 20 h; filtration throught Celite, filtrate evapd., residue dried under vac. for 20 h; elem. anal.;	78%

...Expand

: potassium pentacyanonitrosylchromate(III) monohydrate

: 50-63-5
chloroquine phosphate

: {Cr(NO)(CN)2(chloroquine)(H2O)}

Conditions

Conditions	Yield
In acetic acid byproducts: CH3COOK, HCN, H2O; aq. acetic acid; heated at 80°C for 20-30 min.; added with shaking; CO2 passed for 2 h; filtered by suction; washed (diluted acetic acid, water); dried over silica gel in a vac. at room temp.; elem. anal.; TGA;	46%

: 50-63-5
chloroquine phosphate

: 7585-39-9
β‐cyclodextrin

: C42H70O35*C18H26ClN3

Conditions

Conditions	Yield
In water at 40 - 45℃; for 96h; Thermodynamic data;

: 50-63-5
chloroquine phosphate

: 10016-20-3
alpha cyclodextrin

: C36H60O30*C18H26ClN3

Conditions

Conditions	Yield
In water at 40 - 45℃; for 96h; Thermodynamic data;

: 50-63-5
chloroquine phosphate

: (+)-Chloroquine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydroxide / water; ethyl acetate / 1 h / 0 °C 2: diethylamine / hexane; isopropyl alcohol / 35 °C / Resolution of racemate View Scheme
Multi-step reaction with 2 steps 1: sodium hydroxide / water / 0.5 h / 0 °C 2: diethylamine / isopropyl alcohol; hexane / 35 °C / Resolution of racemate View Scheme

: 50-63-5
chloroquine phosphate

: 54-05-7, 56598-66-4, 58175-86-3, 58175-87-4
(R)-(-)-chloroquine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydroxide / water; ethyl acetate / 1 h / 0 °C 2: diethylamine / hexane; isopropyl alcohol / 35 °C / Resolution of racemate View Scheme
Multi-step reaction with 2 steps 1: sodium hydroxide / water / 0.5 h / 0 °C 2: diethylamine / isopropyl alcohol; hexane / 35 °C / Resolution of racemate View Scheme

: 50-63-5
chloroquine phosphate

: 7-chloro-4-[4-diethylamino-L-methylbutylamino]quinoline diphosphate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium hydroxide / water; ethyl acetate / 1 h / 0 °C 2: diethylamine / hexane; isopropyl alcohol / 35 °C / Resolution of racemate 3: phosphoric acid / ethanol / 2 h / Reflux View Scheme
Multi-step reaction with 3 steps 1: sodium hydroxide / water / 0.5 h / 0 °C 2: diethylamine / isopropyl alcohol; hexane / 35 °C / Resolution of racemate 3: phosphoric acid / ethanol / 2 h / Reflux View Scheme

Downstream Products

54-05-7

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Specification

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);C₁₈H₃₂ClN₃O₈P₂and 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: 19.37Å²; (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:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
bird - domestic	LD50	intravenous	64500ug/kg (64.5mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 1775, 1970.
child	LDLo	oral	250mg/kg (250mg/kg)	BEHAVIORAL: COMA	Archiv fuer Toxikologie. Vol. 23, Pg. 204, 1968.
dog	LDLo	intravenous	8mg/kg (8mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	"A Survey of Antimalarial Drugs, 1941-1945," Wiselogle, F.Y., 2 vols., Ann Arbor, MI, J.W. Edwards, 1946Vol. 1, Pg. 390, 1946.
man	LDLo	oral	179mg/kg (179mg/kg)		Archiv fuer Toxikologie. Vol. 23, Pg. 204, 1968.
man	TDLo	oral	8571ug/kg (8.571mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING GASTROINTESTINAL: OTHER CHANGES	Human Toxicology. Vol. 8, Pg. 387, 1989.
man	TDLo	oral	8571ug/kg (8.571mg/kg)	GASTROINTESTINAL: ULCERATION OR BLEEDING FROM DUODENUM GASTROINTESTINAL: NAUSEA OR VOMITING GASTROINTESTINAL: OTHER CHANGES	Human Toxicology. Vol. 8, Pg. 387, 1989.
mouse	LD50	intraperitoneal	68mg/kg (68mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	"A Survey of Antimalarial Drugs, 1941-1945," Wiselogle, F.Y., 2 vols., Ann Arbor, MI, J.W. Edwards, 1946Vol. 1, Pg. 389, 1946.
mouse	LD50	oral	500mg/kg (500mg/kg)		Tropenmedizin und Parasitologie. Vol. 30, Pg. 308, 1979.
mouse	LD50	subcutaneous	200mg/kg (200mg/kg)		Annals of Tropical Medicine and Parasitology. Vol. 74, Pg. 393, 1980.
rat	LD50	oral	623mg/kg (623mg/kg)		EHP, Environmental Health Perspectives. Vol. 106(Suppl,
women	LDLo	oral	298mg/kg (298mg/kg)	BEHAVIORAL: COMA CARDIAC: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Journal of Forensic Sciences. Vol. 41, Pg. 1077, 1996.
women	TDLo	oral	138mg/kg (138mg/kg)	BEHAVIORAL: COMA VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Japanese Journal of Toxicology. Vol. 12, Pg. 159, 1999.
women	TDLo	oral	167mg/kg (167mg/kg)	CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	Journal of Toxicology, Clinical Toxicology. Vol. 19, Pg. 1067, 1982/1983.
women	TDLo	oral	600mg/kg/17W- (600mg/kg)	PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Postgraduate Medical Journal. Vol. 55, Pg. 569, 1979.