CAS No.63-45-6,Primaquine diphosphate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	63-45-6
Name:	Primaquine diphosphate
Article Data:	2

Formula:	C₁₅H₂₁N₃O^.2(H₃PO₄)
Molecular Weight:	455.342
Synonyms:	Prestwick_406;[(4S)-4-[(6-methoxyquinolin-8-yl)amino]pentyl]azanium;Primaquine phosphate (USP);Quinoline, 8-[ (4-amino-1-methylbutyl)amino]-6-methoxy-, phosphate (1:2);Primaquine (TN);N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine; phosphoric acid;1,4-Pentanediamine, N4- (6-methoxy-8-quinolinyl)-, phosphate (1:2);primaquine bis(phosphate);
EINECS:	200-560-8
Melting Point:	199-205 °C
Boiling Point:	451.1 °C at 760 mmHg
Flash Point:	226.6 °C
Solubility:	moderately soluble in water
Appearance:	orange powder
Hazard Symbols:	T
Risk Codes:	25
Safety:	45
Transport Information:	UN 2811 6.1/PG 3
PSA:	235.31000
LogP:	1.69880

Synthetic route

: 90-34-6
Primaquine

: 63-45-6
primaquine diphosphate

Conditions

Conditions	Yield
With phosphoric acid In diethyl ether Darkness;

: 96-96-8
4-methoxy-2-nitroaniline

: 63-45-6
primaquine diphosphate

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: arsenic(V) oxide; phosphoric acid / 1 h / 100 °C / Darkness 2: hydrogen / 2585.81 Torr / Darkness 3: triethylamine / 6 h / 150 °C / Darkness 4: hydrazine / ethanol / 72 h / Reflux; Darkness 5: phosphoric acid / diethyl ether / Darkness View Scheme

: 85-81-4
6-methoxy-8-nitroquinoline

: 63-45-6
primaquine diphosphate

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: hydrogen / 2585.81 Torr / Darkness 2: triethylamine / 6 h / 150 °C / Darkness 3: hydrazine / ethanol / 72 h / Reflux; Darkness 4: phosphoric acid / diethyl ether / Darkness View Scheme

: 90-52-8
6-methoxyquinolin-8-amine

: 63-45-6
primaquine diphosphate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: triethylamine / 6 h / 150 °C / Darkness 2: hydrazine / ethanol / 72 h / Reflux; Darkness 3: phosphoric acid / diethyl ether / Darkness View Scheme

: 83532-78-9
N-phthalolylprimaquine

: 63-45-6
primaquine diphosphate

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: hydrazine / ethanol / 72 h / Reflux; Darkness 2: phosphoric acid / diethyl ether / Darkness View Scheme

: 2389-60-8
Z-Lys(Boc)-OH

: 63-45-6
primaquine diphosphate

: 4'-N-(Nε-boc-N-Cbz-lysyl)primaquine

Conditions

Conditions	Yield
With benzotriazol-1-ol; triethylamine; dicyclohexyl-carbodiimide In dichloromethane; N,N-dimethyl-formamide 1.) 0 deg C, 4 h, 2.) RT, overnight;	95%

: 108381-23-3
2-chloro-4,6-dimethylpyrimidine-5-carboxylic acid ethyl ester

: 63-45-6
primaquine diphosphate

: ethyl 2-(4-(6-methoxyquinolin-8-ylamino)pentylamino)-4,6-dimethylpyrimidin-5-carboxylate

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 48h; Inert atmosphere;	95%

: 63-45-6
primaquine diphosphate

: 1318851-87-4
C15H19(2)H2N3O

Conditions

Conditions	Yield
With sulfuric acid; water-d2 at 95℃; for 8h; Temperature;	95%

: 36746-07-3
2-chloro-4-methyl-6-phenylpyrimidine-5-carboxylic acid ethyl ester

: 63-45-6
primaquine diphosphate

: ethyl 2-(4-(6-methoxyquinolin-8-ylamino)pentylamino)-6-methyl-4-phenylpyrimidin-5-carboxylate

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃; for 48h; Inert atmosphere;	94%

: 63-45-6
primaquine diphosphate

: 108-24-7
acetic anhydride

: 77229-67-5
N-acetyl-primaquine

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 1h;	92%

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Specification

The IUPAC name of Primaquine phosphate is 4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine; phosphoric acid. With the CAS registry number 63-45-6 and EINECS 200-560-8, it is also named as (+-)-8-((4-Amino-1-methylbutyl)amino)-6-methoxyquinoline phosphate (1:2). The classification codes are Antimalarial; Drug / Therapeutic Agent; Mutation data; Reproductive Effect. It is orange powder which is is highly toxic and flammable. When heated to decomposition it emits toxic fumes of NO_x and PO_x. So the storage environment should be well-ventilated, low-temperature and dry.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.6; (4)ACD/LogD (pH 7.4): -1.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 28.6 Å²; (13)Enthalpy of Vaporization: 71.01 kJ/mol; (14)Vapour Pressure: 2.5E-08 mmHg at 25°C; (15)Rotatable Bond Count: 6; (16)Exact Mass: 455.122253; (17)MonoIsotopic Mass: 455.122253; (18)Topological Polar Surface Area: 216; (19)Heavy Atom Count: 29; (20)Complexity: 312.

Uses of Primaquine phosphate: It is an aminoquinoline that is given by mouth to produce a radical cure and prevent relapse of vivax and ovale malarias following treatment with a blood schizontocide. It can also be used to prevent transmission of falciparum malaria by those returning to areas where there is a potential for re-introduction of malaria. The adverse effects include anemias and GI disturbances.

When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES:O=P(O)(O)O.O=P(O)(O)O.O(c1cc(NC(C)CCCN)c2ncccc2c1)C
2. InChI:InChI=1/C15H21N3O.2H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;2*1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;2*(H3,1,2,3,4)
3. InChIKey:GJOHLWZHWQUKAU-UHFFFAOYAE

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
bird - domestic	LD50	intravenous	19300ug/kg (19.3mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 1775, 1970.
mouse	LD50	intraperitoneal	105mg/kg (105mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 20, Pg. 1775, 1970.
mouse	LD50	oral	68mg/kg (68mg/kg)	Transactions of the Royal Society of Tropical Medicine and Hygiene. Vol. 74, Pg. 43, 1980.
rat	LD50	oral	177mg/kg (177mg/kg)	Journal of Medicinal Chemistry. Vol. 32, Pg. 1728, 1989.