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Chlorotrimethylsilane → 3-Cyano-4-[2-(tetrahydro-2H-pyran-4-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide

HRID 46248
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HRID 46248 반응식
[Cl-].[Li+].BrC(Br)C.Cl[Si](C)(C)C.I[CH:13]1[CH2:18][CH2:17][O:16][CH2:15][CH2:14]1.[C:19]([C:21]1[CH:22]=[C:23]([S:39]([N:42](CC2C=CC(OC)=CC=2OC)[C:43]2[S:47][N:46]=[CH:45][N:44]=2)(=[O:41])=[O:40])[CH:24]=[CH:25][C:26]=1[O:27][C:28]1[CH:33]=[CH:32][C:31]([C:34]([F:37])([F:36])[F:35])=[CH:30][C:29]=1I)#[N:20].C1(P(C2CCCCC2)C2C=CC=CC=2C2C(OC)=CC=CC=2OC)CCCCC1.[Cl-].[NH4+]>O1CCCC1.[Zn].C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[C:19]([C:21]1[CH:22]=[C:23]([S:39]([NH:42][C:43]2[S:47][N:46]=[CH:45][N:44]=2)(=[O:41])=[O:40])[CH:24]=[CH:25][C:26]=1[O:27][C:28]1[CH:33]=[CH:32][C:31]([C:34]([F:36])([F:35])[F:37])=[CH:30][C:29]=1[CH:13]1[CH2:18][CH2:17][O:16][CH2:15][CH2:14]1)#[N:20]
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참가 물질

11

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HCID 6397ChlorotrimethylsilaneHCID 112011,1-DibromoethaneHCID 25517Ammonium ChlorideHCID 433294Lithium ChlorideHCID 27955064-iodotetrahydro-2H-pyranHCID 112698722-Dicyclohexylphosphino-2',6'-dimethoxybiphenyl
HCID 59436485
3-cyano-N-(2,4-dimethoxybenzyl)-4-[2-iodo-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide

생성물 1

HCID 468410833-Cyano-4-[2-(tetrahydro-2H-pyran-4-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide

시약·촉매·용매 3

HCID 23994Zinc촉매HCID 167845palladium(II) acetate촉매HCID 8028Tetrahydrofuran용매2회

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온도
70 °C

실험 절차

To a suspension of zinc dust (458 mg, 7.00 mmol) and lithium chloride (212 mg, 5.00 mmol) in tetrahydrofuran was added dibromoethane (0.043 mL, 0.50 mmol) under nitrogen. The mixture was heated at 70° C. for 10 minutes before cooling and adding chlorotrimethlsilane (0.013 mL, 0.10 mmol). The reaction mixture was stirred for 1 hour then 4-iodotetrahydro-2H-pyran (1060 mg, 5.00 mmol) was added and stirring continued for 18 hours. This mixture was added to a pre-stirred (10 minutes) suspension of 3-cyano-N-(2,4-dimethoxybenzyl)-4-[2-iodo-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide (Preparation 429, 11 mg, 0.3 mmol), palladium(II) acetate (6.7 mg, 0.03 mmol) and dicyclohexyl(2′,6′-dimethoxybiphenyl-2-yl)phosphine (24.6 mg, 0.06 mmol) in tetrahydrofuran (0.5 mL). The reaction mixture was stirred at room temperature for 2 hours before pouring into saturated aqueous ammonium chloride solution (10 mL). The aqueous layer was extracted with ethyl acetate (3×10 mL). The combined organic layers were dried over magnesium sulfate and concentrated in vacuo to obtain a residue that was purified using an ISCO™ system eluting with heptane:ethyl acetate (1:0 to 4:6, by volume). The residue was dissolved in dichloromethane (3 mL) and trifluoroacetic acid (3 mL) was added. After stirring for 1 hour at room temperature, methanol (20 mL) was added and the resulting precipitate was filtered and the filtrate concentrated in vacuo. The crude material was purified using preparative HPLC to afford the title compound.

후처리

  1. temperaturebefore cooling
  2. stirringstirring
  3. waitcontinued for 18 hours
  4. additionThis mixture was added to
  5. stirringa pre-stirred
  6. stirringThe reaction mixture was stirred at room temperature for 2 hours
  7. extractionThe aqueous layer was extracted with ethyl acetate (3×10 mL)
  8. dry with materialThe combined organic layers were dried over magnesium sulfate
  9. concentrationconcentrated in vacuo
  10. customto obtain a residue that
  11. customwas purified
  12. washeluting with heptane:ethyl acetate (1:0 to 4:6, by volume)
  13. dissolutionThe residue was dissolved in dichloromethane (3 mL)
  14. additiontrifluoroacetic acid (3 mL) was added
  15. stirringAfter stirring for 1 hour at room temperature
  16. additionmethanol (20 mL) was added
  17. filtrationthe resulting precipitate was filtered
  18. concentrationthe filtrate concentrated in vacuo
  19. customThe crude material was purified

출처 및 근거

ORD 기록
ord-3dddf41ee66e46e0b40e156d76ce4b97
출처 데이터셋
uspto-grants-2013_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08541588B2

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