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Dichloromethane → HCID 11612963, 화합물

HRID 2246691
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HRID 2246691 반응식
[C:1]([C:3]1[C:7]([NH:8][S:9]([CH3:12])(=[O:11])=[O:10])=[C:6]([N:13]=CN(C)C)[N:5]([C:18]2[C:23]([Cl:24])=[CH:22][C:21]([C:25]([F:28])([F:27])[F:26])=[CH:20][C:19]=2[Cl:29])[N:4]=1)#[N:2].[H-].[Na+].ClC(Cl)(Cl)S(O[CH2:38][C:39]([F:42])([F:41])[F:40])(=O)=O.ClCCl>CN1CCCC1=O>[NH2:13][C:6]1[N:5]([C:18]2[C:19]([Cl:29])=[CH:20][C:21]([C:25]([F:26])([F:27])[F:28])=[CH:22][C:23]=2[Cl:24])[N:4]=[C:3]([C:1]#[N:2])[C:7]=1[N:8]([CH2:38][C:39]([F:42])([F:41])[F:40])[S:9]([CH3:12])(=[O:10])=[O:11]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

6

반응물 4

HCID 6344DichloromethaneHCID 24758Sodium hydrideHCID 900272,2,2-Trifluoroethyl trichloromethanesulphonateHCID 68517863HCID 68517863, 화합물

생성물 1

HCID 11612963HCID 11612963, 화합물수율 51.3%

시약·촉매·용매 1

HCID 13387
N-methyl-2-pyrrolidone
용매

실험 절차

To a solution of N-(3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-{[(dimethylamino)methylene]amino}-1H-pyrazol-4-yl)methanesulfonamide (250 mg, 0.53 mmol) in 1-methyl-2-pyrrolidinone (anhydrous, 5 ml) was added sodium hydride (60% in oil, 16.6 mg, 0.69 mmol) and 2,2,2-trifluoroethyl trichloromethanesulphonate (195 mg, 0.69 mmol). The reaction mixture was then stirred at room temperature for 3 h. To the reaction mixture was added dichloromethane (20 ml) and the resulting mixture was extracted with water (20 ml). The organic phase was washed with water (2×20 ml) and brine (2×20 ml), dried (Na2SO4) and concentrated in vacuo. To the residue was added methanol (5 ml) and hydrochloric acid (4M, 3 ml) and the mixture was heated at reflux for 60 h. The reaction mixture was concentrated in vacuo and to the residue was added ethyl acetate (20 ml) and water (20 ml). The organic phase was separated, washed with water (2×20 ml) and brine (2×20 ml), dried (Na2SO4) and concentrated in vacuo. The crude product was dissolved in acetonitrile/dimethyl sulphoxide/water (1:4:1, 6 ml) and purified by automated preparative liquid chromatography (Gilson system, 150 mm×30 mm Phenomonex LUNA C18(2) 10 μm column) using an acetonitrile:water gradient [52.5:47.5 to 95:5]. The appropriate fractions were concentrated in vacuo to give the titled compound (135 mg).

후처리

  1. extractionthe resulting mixture was extracted with water (20 ml)
  2. washThe organic phase was washed with water (2×20 ml) and brine (2×20 ml)
  3. dry with materialdried (Na2SO4)
  4. concentrationconcentrated in vacuo
  5. additionTo the residue was added methanol (5 ml) and hydrochloric acid (4M, 3 ml)
  6. temperaturethe mixture was heated
  7. temperatureat reflux for 60 h
  8. concentrationThe reaction mixture was concentrated in vacuo and to the residue
  9. additionwas added ethyl acetate (20 ml) and water (20 ml)
  10. customThe organic phase was separated
  11. washwashed with water (2×20 ml) and brine (2×20 ml)
  12. dry with materialdried (Na2SO4)
  13. concentrationconcentrated in vacuo
  14. dissolutionThe crude product was dissolved in acetonitrile/dimethyl sulphoxide/water (1:4:1, 6 ml)
  15. custompurified
  16. concentrationThe appropriate fractions were concentrated in vacuo

출처 및 근거

ORD 기록
ord-98d3b2b1799441c29a6e6a7971654fd9
출처 데이터셋
uspto-grants-2010_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07687533B2

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