[ CAS No. 50-63-5 ] {[proInfo.proName]}

Name: 50-63-5|N4-(7-Chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine bis(phosphate)|98%
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Quality Control of [ 50-63-5 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 50-63-5 ]

Product Details of [ 50-63-5 ]

CAS No. :	50-63-5	MDL No. :	MFCD00069852
Formula :	C₁₈H₃₂ClN₃O₈P₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKICWELGRMTQCR-UHFFFAOYSA-N
M.W :	515.86	Pubchem ID :	64927
Synonyms :	Chloroquine (phosphate) (CRM);Chloroquine diphosphate;NSC 14050;DL-Chloroquine	Chemical Name :	N4-(7-Chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine bis(phosphate)

Safety of [ 50-63-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 50-63-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 50-63-5 ]
Downstream synthetic route of [ 50-63-5 ]

[ 50-63-5 ] Synthesis Path-Upstream 1~1

1
[ 50-63-5 ]
[ 54-05-7 ]

Reference： [1] Journal of Inorganic Biochemistry, 2014, vol. 133, p. 40 - 49
[2] Chemical Communications, 2014, vol. 50, # 89, p. 13765 - 13768

[ 50-63-5 ] Synthesis Path-Downstream 1~9

2
potassium pentacyanonitrosylchromate(III) monohydrate [ No CAS ]
[ 50-63-5 ]
{Cr(NO)(CN)2(chloroquine)(H₂O)} [ No CAS ]

Reference： [1]Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry,1991,vol. 21,p. 1627 - 1639

3
[ 14104-20-2 ]
[ 52462-29-0 ]
[ 7732-18-5 ]
[ 50-63-5 ]
[Ru(II)(η6-p-cymene)(η6-chloroquineH2)](BF4)2(H2PO4)2*2H2O [ No CAS ]

Reference： [1]Inorganic Chemistry,2009,vol. 48,p. 1122 - 1131

4
[ 50-63-5 ]
[ 54-05-7 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium hydroxide; In water;	All materials were purchased from Sigma-Aldrich, with the exception of hemin (Cl-Fe(III)PPIX, Fluka) and D2O (Merck). Reagents were of analytical grade and were used without further purification. Unless otherwise stated, the CQ used was the diphosphate salt. The free base form of CQ was prepared from the diphosphate salt by adding 2 M NaOH to an aqueous CQ solution (0.2 M) and extracting the resultant free base into dichloromethane. The organic layer was separated, dried over MgSO4 and removed under vacuum. The resulting oil was dried over phosphorous pentoxide, washed with a small quantity of diethyl ether and dried once more under vacuum. This afforded CQ free base as a white solid. All Fe(III)PPIX solutions were freshly prepared and stored in the dark until use. To avoid buildup of adsorbed Fe(III)PPIX, all apparatus that came into contact with Fe(III)PPIX were scrupulously washed as previously described [28].

Reference： [1]Journal of Inorganic Biochemistry,2014,vol. 133,p. 40 - 49
[2]Chemical Communications,2014,vol. 50,p. 13765 - 13768

5
[ 10025-99-7 ]
[ 50-63-5 ]
trans-Pt(chloroquine diphosphate)<SUB>2</SUB>(Cl)<SUB>2</SUB> [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
87.8%	In water; at 20℃; for 18.0h;	A solutionof K2[PtCl4] (100 mg, 0.24 mmol) in water (30 mL) wasstirred until it completely dissolved and then CQDP (250 mg,0.48 mmol) was added. Stirring was continued for 18 h at roomtemperature and a pink precipitate was obtained. This precipitatewas collected by filtration, washed with water, and driedunder vacuum.Yield 87.8%; elemental analysis (%) Calcd forC36H64N6Cl4O16P4Pt (1297.65 g mol-1): C 33.3; N 6.5; H 4.9.Found: C 31.7; N 6.7; H 4.4. IR nu(N-H) 3305 cm-1; nu(C=C)1616 cm-1; nu(C=N) 1581 cm-1; nu(Pt-Cl) 341 cm-1; nu(Pt-N)420 cm-1. UV-Vis 238 and 344 nm. 1H-NMR (DMSO-d6; deltappm): 9.05 (1H, d, J=6.09 Hz, NH), 8.82 (1H, d, J=9.13 Hz,H5), 8.58 (1H, d, J=7.01 Hz, H2), 8.02 (1H, d, J=1.83 Hz, H8),7.8 (1H, dd, J1=1.83, J2=7.01 Hz, H6), 7.02 (1H, d, J=7.01 Hz,H3), 4.17 (1H, m, H1), 3.15 (6H, m, H4, H5), 1.79 (4H, m,H2, H3), 1.3 (3H, d, J=6.39 Hz, H1), 1.18 (6H, t, H6).

Reference： [1]Biological and Pharmaceutical Bulletin,2017,vol. 40,p. 815 - 823

6
[ 50-63-5 ]
[ 7585-39-9 ]
C₄₂H₇₀O₃₅*C₁₈H₂₆ClN₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 40 - 45℃; for 96.0h;Thermodynamic data;	General procedure: ICs (alpha-CD + CDP and beta-CD + CDP) were also preparedin the solid state taking 1:1 mol ratio of the drug CDP andeach CD. For this purpose 1.0 mmol CD was dissolved in20 mL water and 1.0 mmol drug CDP was dissolved in20 mL water. These two solutions are allowed to stir separatelyin a magnetic stirrer for 3 h. The aqueous solution ofthe drug was added dropwise into the aqueous solution ofthe cyclodextrin. Then the mixture is constantly stirred for4 days at 40-45 C. The solution was filtered at that temperature,then cooled to 5 C and kept for 24 h. The resultingsuspension was filtered and the white polycrystalline powderwas found, it was dried in air.

Reference： [1]Journal of Inclusion Phenomena and Macrocyclic Chemistry,2020,vol. 97,p. 65 - 76

7
[ 50-63-5 ]
[ 10016-20-3 ]
C₃₆H₆₀O₃₀*C₁₈H₂₆ClN₃ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In water; at 40 - 45℃; for 96.0h;Thermodynamic data;	General procedure: ICs (alpha-CD + CDP and beta-CD + CDP) were also preparedin the solid state taking 1:1 mol ratio of the drug CDP andeach CD. For this purpose 1.0 mmol CD was dissolved in20 mL water and 1.0 mmol drug CDP was dissolved in20 mL water. These two solutions are allowed to stir separatelyin a magnetic stirrer for 3 h. The aqueous solution ofthe drug was added dropwise into the aqueous solution ofthe cyclodextrin. Then the mixture is constantly stirred for4 days at 40-45 C. The solution was filtered at that temperature,then cooled to 5 C and kept for 24 h. The resultingsuspension was filtered and the white polycrystalline powderwas found, it was dried in air.

Reference： [1]Journal of Inclusion Phenomena and Macrocyclic Chemistry,2020,vol. 97,p. 65 - 76

8
[ 54-05-7 ]
[ 50-63-5 ]

Yield	Reaction Conditions	Operation in experiment
80.32%	With phosphoric acid In ethanol	1.3; 1.4; 2.3; 2.4; 33; 3.4; 5.3; 5.4; 1.3; 1.4; 2.3; 2.4; 3.3; 3.4 (3) Preparation of chloroquine phosphate 338.5 g of chloroquine (1.06 mol) and 90 mL of ethanol were mixed, 150 mL of phosphoric acid (85%, 1.30 mol) was added dropwise, and the reaction was incubated. After the reaction was completed, 502.3 g of crude chloroquine phosphate was obtained by filtration. (4) Refining of chloroquine phosphate 502.3 g of crude chloroquine phosphate was heated to dissolve in 200 ml of ethanol, stirred in an ice-water bath to crystallize, filtered and dried to obtain 458.2 g of chloroquine phosphate with a yield of 80.32% and a liquid chromatography purity (HPLC): 98.44%.
66.11%	With phosphoric acid In ethanol at 60 - 65℃;	1-3; 1-2 Salt formation: Add 65.3 g of crude chloroquine to 196 g of 80% ethanol, stir and raise the temperature to 60°C,Add 46g of phosphoric acid dropwise, keep it at 6065 for 23h after dropping, and then precipitate a yellowish solid, Cooled to 25-30°C, suction filtered, washed with an appropriate amount of 95% ethanol to obtain an off-white solid with a wet weight of 208g.Refining: Add 208g of crude chloroquine phosphate to 312g of water, stir, and heat to about 80 to completely dissolve.Add 5g of charcoal for needles, keep it at 8085 for 1h, and filter. After the filtrate is evaporated to remove 232g of water in a 70 water bath under reduced pressureAdd 312g of 95% ethanol, keep it at reflux for 2h to precipitate a white solid, cool to 2530, filter with suction,Wash with an appropriate amount of 95% ethanol to obtain a white solid with a wet weight of 106g.Dry to constant weight at 80°C to obtain 86.1 g of dry product. The yield is 66.11%,The purity is 99.41%, the maximum single impurity is 0.39% (standard≤0.5%),

Reference： [1]Current Patent Assignee: ZHANGJIAGANG WEISHENG BIOLOGICAL MEDICAL - CN112300071, 2021, A Location in patent: Paragraph 0043; 0048-0053; 0058-0062; 0067-0070; 0076-0077
[2]Current Patent Assignee: JINGHUA PHARMACEUTICAL GROUP NANTONG - CN111662229, 2020, A Location in patent: Paragraph 0041; 0043-0045; 0047-0049; 0051-0053; 0055-0057

9
[ 54-05-7 ]
[ 50-63-5 ]

Yield	Reaction Conditions	Operation in experiment
78.2%	With phosphoric acid In ethanol at 45 - 50℃; for 4h;	1-3 Acidification to salt:Add 135.6 g of dry chloroquine and 300.0 g of 80% ethanol into the crystallization flask, and stir until the chloroquine is completely dissolved at the temperature; add phosphoric acid to pH=5.4.The internal temperature was controlled at 45.050.0; after a large amount of crystals were precipitated, the temperature was kept and crystallized for 4h; cooled to 10.0, and filtered to obtain wet chloroquine phosphate.80.090.0 vacuum drying for 7h to obtain 209.8g white finished product, total yield 78.2%,Purity≥99.5%, maximum single impurity≤0.1% (HPLC area normalization method).

Reference： [1]Current Patent Assignee: TONGFANG KONTAFARMA HOLDINGS LTD - CN112830894, 2021, A Location in patent: Paragraph 0030; 0037-0038; 0039; 0046-0047; 0048; 0055-0056

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Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
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P413
P420	Store away from other materials.
P422
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P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 50-63-5 ] {[proInfo.proName]}

Quality Control of [ 50-63-5 ]

Related Doc. of [ 50-63-5 ]

Product Details of [ 50-63-5 ]

Safety of [ 50-63-5 ]

Application In Synthesis of [ 50-63-5 ]

[ 50-63-5 ] Synthesis Path-Upstream 1~1

[ 50-63-5 ] Synthesis Path-Downstream 1~9

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

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