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Acetyl chloride → N-[4-(2-Amino-2-methyl-propoxy)-3-(2-methyl-2H-pyrazol-3-yl)-phenyl]-4-chloro-benzamide

HRID 1425551
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HRID 1425551 반응식
[Cl:1][C:2]1[CH:10]=[CH:9][C:5]([C:6](Cl)=[O:7])=[CH:4][CH:3]=1.[CH3:11][N:12]1[C:16]([C:17]2[CH:18]=[C:19]([CH:21]=[CH:22][C:23]=2[O:24][CH2:25][C:26]([CH3:31])([N+:28]([O-])=O)[CH3:27])[NH2:20])=[CH:15][CH:14]=[N:13]1.C(N(CC)C(C)C)(C)C.C(Cl)(=O)C>ClCCl.CO.[Zn]>[NH2:28][C:26]([CH3:31])([CH3:27])[CH2:25][O:24][C:23]1[CH:22]=[CH:21][C:19]([NH:20][C:6](=[O:7])[C:5]2[CH:9]=[CH:10][C:2]([Cl:1])=[CH:3][CH:4]=2)=[CH:18][C:17]=1[C:16]1[N:12]([CH3:11])[N:13]=[CH:14][CH:15]=1
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참가 물질

8

반응물 4

HCID 6367Acetyl chloride2회HCID 85014-Chlorobenzoyl chlorideHCID 81531DiisopropylethylamineHCID 672657453-(2-methyl-2H-pyrazol-3-yl)-4-(2-methyl-2-nitropropoxy)aniline

생성물 1

HCID 57814698N-[4-(2-Amino-2-methyl-propoxy)-3-(2-methyl-2H-pyrazol-3-yl)-phenyl]-4-chloro-benzamide

시약·촉매·용매 3

HCID 23994
Zinc
촉매
HCID 887Methanol용매2회
HCID 6344Dichloromethane용매2회

실험 절차

4-Chlorobenzoyl chloride (28 μL, 0.22 mmol) was added to a solution of 3-(2-methyl-2H-pyrazol-3-yl)-4-(2-methyl-2-nitropropoxy)aniline (58 mg, 0.20 mmol) and N,N-diisopropylethylamine (38 μL, 0.22 mmol) in dichloromethane (0.5 mL) and the mixture was stirred at room temperature. After 1 h, the mixture was diluted with dichloromethane, washed with 0.5M citric acid and saturated sodium bicarbonate, dried with sodium sulfate, filtered, and evaporated to dryness. The residue was dissolved in methanol (0.5 mL) and acetyl chloride (71 μL, 1.0 mmol) was added slowly while stirring. Zinc dust (65 mg, 1.0 mmol) was added in small portions, and the mixture was stirred at 55° C. After 2 h, the mixture was allowed to cool to room temperature, and diluted with methanol. The white precipitate was removed by filtration and washed with methanol. The combined washings were evaporated to dryness. The residue was suspended in 1M HCl, the solution was cooled on an ice bath, and made alkaline with ammonium hydroxide. The solution was extracted with ethyl acetate, and the extract was washed with brine, dried with sodium sulfate, filtered, and evaporated to dryness. The crude product was purified by RP-HPLC. The trifluoroacetate salt was dissolved in a mixture of ethyl acetate and saturated sodium bicarbonate. The organic layer was washed with brine, dried with sodium sulfate, and evaporated to dryness to afford the free base. The free base was dissolved in mixture of methanol and acetyl chloride (35 μL, 0.5 mmol) and the solution was evaporated to dryness to give the title compound as a hydrochloride salt (44 mg, 45%). LCMS m/z (%)=401.3 (M+H 37Cl 13.1%), 399.2 (M+H 35Cl 31.8%). 1H NMR (400 MHz, DMSO-d6) δ ppm 1.19 (s, 6 H), 3.70 (s, 3 H), 3.92 (s, 2 H), 6.37 (d, J=1.77 Hz, 1 H), 7.25 (d, J=9.09 Hz, 1 H), 7.50 (d, J=1.77 Hz, 1 H), 7.59-7.65 (m, 2 H), 7.73 (d, J=2.53 Hz, 1 H), 7.87 (dd, J=8.97, 2.65 Hz, 1 H), 7.95-8.01 (m, 2 H), 8.03 (s, 3 H), 10.39 (s, 1 H).

후처리

  1. washwashed with 0.5M citric acid and saturated sodium bicarbonate
  2. dry with materialdried with sodium sulfate
  3. filtrationfiltered
  4. customevaporated to dryness
  5. dissolutionThe residue was dissolved in methanol (0.5 mL)
  6. stirringwhile stirring
  7. stirringthe mixture was stirred at 55° C
  8. waitAfter 2 h
  9. temperatureto cool to room temperature
  10. customThe white precipitate was removed by filtration
  11. washwashed with methanol
  12. customThe combined washings were evaporated to dryness
  13. temperaturethe solution was cooled on an ice bath
  14. extractionThe solution was extracted with ethyl acetate
  15. washthe extract was washed with brine
  16. dry with materialdried with sodium sulfate
  17. filtrationfiltered
  18. customevaporated to dryness
  19. customThe crude product was purified by RP-HPLC
  20. dissolutionThe trifluoroacetate salt was dissolved in a mixture of ethyl acetate and saturated sodium bicarbonate
  21. washThe organic layer was washed with brine
  22. dry with materialdried with sodium sulfate
  23. customevaporated to dryness
  24. customto afford the free base
  25. customthe solution was evaporated to dryness

출처 및 근거

ORD 기록
ord-495be4772ae64d3782cd2561eac578ad
출처 데이터셋
uspto-grants-2015_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
USRE045336E1

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