Phosphoric acid, bis(1,1-dimethylethyl) ester, potassium salt (1:1)
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Phosphoric acid, bis(1,1-dimethylethyl) ester, potassium salt (1:1)
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CAS No:
33494-80-3
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Formula:
C8H19O4P.K
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Chemical Name:
Phosphoric acid, bis(1,1-dimethylethyl) ester, potassium salt (1:1)
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Synonyms:
Phosphoric acid,bis(1,1-dimethylethyl) ester,potassium salt (1:1);Phosphoric acid,di-tert-butyl ester,potassium salt;Phosphoric acid,bis(1,1-dimethylethyl) ester,potassium salt;Di-tert-butyl potassium phosphate;Potassium di-tert-butyl phosphate;Potassium ditert-butyl phosphate;2251048-41-4
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CAS No:
Phosphoric acid, bis(1,1-dimethylethyl) ester, potassium salt (1:1) Basic Attributes
248.3
248.057983
619-702-9
DTXSID20635479
2919900090
Safety Information
NONH for all modes of transport
3
36/37/38
26
Xi
P261-P305 + P351 + P338
H315-H319-H335
|Danger|H315 (83.33%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 54 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Phosphoric acid, bis(1,1-dimethylethyl) ester, potassium salt (1:1) Use and Manufacturing
Di-tert-butyl phosphohite (40.36 mmole) was combined with potassium bicarbonate (24.22 mmole) in 35 ml of water. The solution was stirred in an ice bath and potassium permanganate (28.25 mmole) was added in three equal portions over one hour's time. The reaction as then allowed to continue at room temperature for an additional half hour. Decolorizing carbon (600 mg) was then incorporated as the reaction was heated to 60° C. for 15 minutes. The reaction was then vacuum filtered to remove solid magnesium dioxide. The solid was washed several times with water. The filtrate was then combined with one gram of decolorizing carbon and heated at 60° C. for an additional twenty minutes. The solution was again filtered to yield a colorless solution, which was then evaporated under vacuum to afford crude Di-tert-butyl phosphate potassium salt. Di-tert-butyl phosphate potassium salt (5 g, 20.14 mmole) was dissolved in methanol (15 g): to this solution at 0° C. a slight excess of concentrated HCl is slowly added with efficient stirring at 0° C. The addition of acid causes the precipitation of potassium chloride. The solid is then filtered and washed with methanol. The compound in the mother liquor is then converted to the ammonium form by adding an equal molar amount of tetramethylammonium hydroxide (3.65 g, 20.14 mmole) while keeping the reaction cooled by a salt/ice bath with efficient stirring. The resulting clear solution is placed under reduced pressure to give the crude product. To the tetramethylammonium di-tert-butyl-phosphate dissolved in refluxing dimethoxyethane is then added 4.3 grams of chloroiodomethane (24.16 mmole) and stirred for 1-2 hours. The reaction is then filtered and the filtrate is placed under reduced pressure to concentrate the solution in DME. The chloromethyl di-tert-butyl phosphate 12-16percent in DME is used in the synthesis of 4-(5-(2-(3, 5-bis(trifluoromethyl)phenyl)-N, 2-dimethylpropanamido)-4-(o-tolyl)pyridin-2-yl)-1-methyl-1-((phosphonooxy)methyl)piperazin-1-ium without further purifications (60percent yield): To a stirred solution of 2-(chloromethyl)-3-methyl-5-[2-methyl-4-[6- (trifluoromethyl)quinazolin-2-yl]phenyl]-4H, 5H, 6H, 7H-pyrazolo[l, 5-a]pyrazin-4- one (220.00 mg, 0.453 mmol, 1.00 equiv) in DMF (8.00 mL) in a 20 mL vial, di-tert- butyl potassium phosphate (1124.22 mg, 4.528 mmol, 10.00 equiv) at room temperature.The resulting mixture was stirred for 3 days at 50 degrees C under nitrogenatmosphere. The resulting mixture was diluted with water (30mL).The aqueous layer was extracted with EtOAc (4x30 mL).The resulting mixture was concentrated under vacuum. The residue was purified by Prep- TLC (CH2Cl2:MeOH=120: l) to afford di-tert-butyl (3-methyl-5-[2-methyl-4-[6- (trifluoromethyl)quinazolin-2-yl]phenyl]-4-oxo-4H, 5H, 6H, 7H-pyrazolo[l, 5-a]pyrazin-2- yl)methyl phosphate (150 mg, 50.22%) as a white solid.To a suspension of N-[1- (chloromethyl)-2-oxo- 1 , 2-dihydropyridin-4-ylj -2-[4-fluoro-2-(methyl-d3)phenoxyj -4- (trifluoromethyl)benzamide (11) (2.1 g, 4.587 mmol) in EtOAc (25 mL) was added tetrabutylammomum iodide (30 mg, 0.08122 mmol) followed by Di-tert-butyl phosphite (40.36 mmole)Was combined with potassium bicarbonate (24.22 mmole) in 35 ml of water.The solution was stirred in an ice bath and potassium permanganate (28.25 mmole)Was added in three equal portions over 1 hour.Thereafter, the reaction was continued at room temperature for an additional 0.5 hour.Thereafter, decolorizing carbon (600 mg)The reaction was taken up when heated to 60 ° C. for 15 minutes.Thereafter, the reaction product was subjected to vacuum filtration to remove manganese dioxide as a solid component.The solid was washed several times with water. The filtrate was then combined with 1 gram of decolorizing carbon and heated at 60 ° C. for a further 20 minutes. The solution was again filtered to give a colorless solution which was then evaporated under vacuum to provide the crude
Computed Properties
Molecular Weight:248.30
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:248.05797753
Monoisotopic Mass:248.05797753
Topological Polar Surface Area:58.6
Heavy Atom Count:14
Complexity:196
Covalently-Bonded Unit Count:2
Compound Is Canonicalized:Yes
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