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Lithium Hydroxide → N-(Methylsulfonyl)-4-({4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenoxy}methyl)benzamide diethylamine salt

HRID 508405
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HRID 508405 반응식
Br[CH2:2][C:3]1[CH:12]=[CH:11][C:6]([C:7](OC)=[O:8])=[CH:5][CH:4]=1.C(=O)([O-])[O-].[K+].[K+].[CH3:19][N:20]1[C:24]([C:25]2[CH:30]=[CH:29][C:28]([OH:31])=[CH:27][CH:26]=2)=[CH:23][C:22]([C:32]([F:35])([F:34])[F:33])=[N:21]1.[OH-].[Li+].Cl.CN(C)CCCN=C=NCC.[CH3:50][S:51]([NH2:54])(=[O:53])=[O:52]>CN(C)C=O.O.ClCCl.CN(C)C1C=CN=CC=1>[CH2:24]([NH:20][CH2:12][CH3:3])[CH3:23].[CH3:50][S:51]([NH:54][C:7](=[O:8])[C:6]1[CH:11]=[CH:12][C:3]([CH2:2][O:31][C:28]2[CH:27]=[CH:26][C:25]([C:24]3[N:20]([CH3:19])[N:21]=[C:22]([C:32]([F:33])([F:34])[F:35])[CH:23]=3)=[CH:30][CH:29]=2)=[CH:4][CH:5]=1)(=[O:53])=[O:52]
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참가 물질

11

반응물 6

HCID 3939Lithium HydroxideHCID 11430Potassium CarbonateHCID 72879MethanesulfonamideHCID 256687Methyl 4-(bromomethyl)benzoateHCID 27239391,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochlorideHCID 1363877554-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenol

생성물 1

HCID 86682551
N-(Methylsulfonyl)-4-({4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenoxy}methyl)benzamide diethylamine salt
수율 38.4%

시약·촉매·용매 4

HCID 142844-(Dimethylamino)pyridine촉매HCID 962Water용매2회HCID 6228Dimethylformamide용매2회HCID 6344Dichloromethane용매2회

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온도
60 °C

실험 절차

To a solution of methyl 4-(bromomethyl)benzoate (114 mg, 0.5 mmol) in anhydrous N,N-dimethylformamide (1.05 mL) in an ArQule™ vial was added potassium carbonate (138 mg, 1.0 mmol) followed by a solution of 4-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]phenol (Preparation 6, 121 mg, 0.5 mmol) in N,N-dimethylformamide (1.5 mL). The reaction vessel was sealed and heated to 60° C. with stirring for 16 hours and then cooled to room temperature. The reaction mixture was partitioned between diethyl ether (5 mL) and water (5 mL) and the organic extracts were concentrated in vacuo. The crude residue was dissolved in tetrahydrofuran (2 mL), lithium hydroxide (60 mg, 2.5 mmole) added and water (1 mL). The ArQule™ vial was sealed and the reaction mixture heated to 55° C. with stirring for 6 hours. The resulting solution was diluted with water (5 mL) and washed with diethyl ether (3 mL). The aqueous extract was then acidified with aqueous 2 M hydrogen chloride solution and extracted with ethyl acetate (5 mL). The organic extracts were separated and evaporated in vacuo. The crude residue was dissolved in dichloromethane (2.5 mL) to which 4-dimethylaminopyridine (122 mg, 1.0 mmol) and 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (192 mg, 1.0 mmol) were added. The reaction mixture was stirred in a sealed vessel until solubilised, then methanesulphonamide (95 mg, 1.0 mmole) was added. The reaction vessel was sealed and heated to 40° C. with stirring overnight. The reaction mixture was diluted with further dichloromethane (5 mL), and partitioned with 2 M aqueous hydrogen chloride solution (5 mL). The organic extract was passed through a phase separation cartridge, and evaporated in vacuo. The crude residue was dissolved in dimethylsulphoxide (50 mg/mL) and purified by B-HPLC to afford the title compound (50.6 mg, 22%) as the diethylamine salt.

후처리

  1. customThe reaction vessel was sealed
  2. temperaturecooled to room temperature
  3. customThe reaction mixture was partitioned between diethyl ether (5 mL) and water (5 mL)
  4. concentrationthe organic extracts were concentrated in vacuo
  5. dissolutionThe crude residue was dissolved in tetrahydrofuran (2 mL)
  6. customThe ArQule™ vial was sealed
  7. temperaturethe reaction mixture heated to 55° C.
  8. stirringwith stirring for 6 hours
  9. washwashed with diethyl ether (3 mL)
  10. extractionThe aqueous extract
  11. extractionextracted with ethyl acetate (5 mL)
  12. customThe organic extracts were separated
  13. customevaporated in vacuo
  14. additionwere added
  15. additionwas added
  16. customThe reaction vessel was sealed
  17. temperatureheated to 40° C.
  18. stirringwith stirring overnight
  19. custompartitioned with 2 M aqueous hydrogen chloride solution (5 mL)
  20. extractionThe organic extract
  21. customwas passed through a phase separation cartridge
  22. customevaporated in vacuo
  23. dissolutionThe crude residue was dissolved in dimethylsulphoxide (50 mg/mL)
  24. custompurified by B-HPLC

출처 및 근거

ORD 기록
ord-da64c33fe3a047e4972e49b66aa5f38f
출처 데이터셋
uspto-grants-2015_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09096500B2

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