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Sodium Carbonate → 5-(2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)naphthalene-2-sulfonamide 2,2,2-trifluoroacetate

HRID 1473421
ノート
印刷プレビュー

反応式

HRID 1473421 の反応式
COC1C=C(OC)C=CC=1C[N:6]([C:29]1[S:30][CH:31]=[CH:32][N:33]=1)[S:7]([C:10]1[CH:19]=[CH:18][C:17]2[C:12](=[CH:13][CH:14]=[CH:15][C:16]=2B2OC(C)(C)C(C)(C)O2)[CH:11]=1)(=[O:9])=[O:8].Br[C:41]1[CH:46]=[CH:45][C:44]([C:47]([F:50])([F:49])[F:48])=[CH:43][C:42]=1[N:51]1[CH2:56][CH2:55][N:54]([CH3:57])[CH2:53][CH2:52]1.O1CCOCC1.[C:64](=[O:67])([O-])[O-:65].[Na+].[Na+]>CO.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].C(Cl)Cl.CC(O)(C)C>[F:48][C:47]([F:50])([F:49])[C:64]([OH:65])=[O:67].[CH3:57][N:54]1[CH2:55][CH2:56][N:51]([C:42]2[CH:43]=[C:44]([C:47]([F:50])([F:49])[F:48])[CH:45]=[CH:46][C:41]=2[C:16]2[CH:15]=[CH:14][CH:13]=[C:12]3[C:17]=2[CH:18]=[CH:19][C:10]([S:7]([NH:6][C:29]2[S:30][CH:31]=[CH:32][N:33]=2)(=[O:9])=[O:8])=[CH:11]3)[CH2:52][CH2:53]1
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

8

反応物 4

HCID 10340Sodium CarbonateHCID 312751,4-DioxaneHCID 86687396N-(2,4-dimethoxybenzyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(thiazol-2-yl)naphthalene-2-sulfonamide2 回HCID 86687472Piperazine, 1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methyl-

生成物 1

HCID 86687471
5-(2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)naphthalene-2-sulfonamide 2,2,2-trifluoroacetate
収率 28%

試薬・触媒・溶媒 3

HCID 178418807HCID 178418807、化合物触媒HCID 887Methanol溶媒HCID 6386tert-Butanol溶媒

反応条件

温度
50 °C

実験手順

A microwave vial was charged with N-(2,4-dimethoxybenzyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(thiazol-2-yl)naphthalene-2-sulfonamide (Intermediate II, 0.200 g, 0.353 mmol), 1-(2-bromo-5-(trifluoromethyl)phenyl)-4-methylpiperazine (Intermediate JJ, 0.228 g, 0.706 mmol), and PdCl2(dppf)-CH2Cl2 adduct (0.058 g, 0.071 mmol). Dioxane (1.765 ml) and t-BuOH (1.765 ml) were added, followed by sodium carbonate (2.0M in H2O) (0.530 ml, 1.059 mmol). The reaction was purged with nitrogen, and then heated at 50° C. overnight. After cooling to RT, the solids were filtered through a frit and washed with ethyl acetate. The filtrate was then washed with brine, and the organics were dried over magnesium sulfate, filtered and concentrated to yield a dark oil. Before deprotection, the material was dissolved in methanol and purified further with a strong cation exchange-column (SCX) (product eluted with the methanol/ammonia wash). After concentration, the material was diluted with DCM (1.0 mL) and TFA was added (1.0 mL). The reaction was stirred for 30 minutes at which time the reaction was concentrated under a vacuum. The material was purified via reverse-phase preparative HPLC using 0.1% TFA in CH3CN/H2O, gradient 25% to 90% over 20 min to provide 5-(2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl)-N-(thiazol-2-yl)naphthalene-2-sulfonamide 2,2,2-trifluoroacetate (0.064 g, 0.099 mmol, 28.0% yield) as a tan glass. 1H NMR (400 MHz, DMSO-d6) δ ppm 1.98-2.17 (m, 1H) 2.23-2.42 (m, 1H) 2.76-2.95 (m, 2H) 3.00-3.15 (m, 4H) 3.17 (s, 3H) 6.85 (d, J=4.60 Hz, 1H) 7.27 (d, J=4.60 Hz, 1H) 7.45-7.57 (m, 3H) 7.65-7.82 (m, 4H) 8.25 (d, J=7.63 Hz, 1H) 8.55 (d, J=1.86 Hz, 1H) 9.61 (br. s., 1H) 12.81 (br. s., 1H). m/z (ESI) 533.0 (M+H)+.

後処理

  1. customThe reaction was purged with nitrogen
  2. temperatureAfter cooling to RT
  3. filtrationthe solids were filtered through a frit
  4. washwashed with ethyl acetate
  5. washThe filtrate was then washed with brine
  6. dry with materialthe organics were dried over magnesium sulfate
  7. filtrationfiltered
  8. concentrationconcentrated
  9. customto yield a dark oil
  10. custompurified further with a strong cation exchange-column (SCX) (product
  11. washeluted with the methanol/ammonia
  12. washwash)
  13. concentrationAfter concentration
  14. additionthe material was diluted with DCM (1.0 mL) and TFA
  15. additionwas added (1.0 mL)
  16. concentrationwas concentrated under a vacuum
  17. customThe material was purified via reverse-phase preparative HPLC
  18. customover 20 min

出典と根拠

ORDレコード
ord-e6b448010a194338b94e08ba73b242e3
出典データセット
uspto-grants-2015_04
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09012443B2

反応ノート

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