ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /反応

Diisopropylethylamine → [(2S)-1,4-dimethylpiperazin-2-yl]methyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate

HRID 2262485
ノート
印刷プレビュー

反応式

HRID 2262485 の反応式
Cl[C:2](OC1C=CC([N+]([O-])=O)=CC=1)=[O:3].CCN(C(C)C)C(C)C.[CH3:23][N:24]1[CH2:29][CH2:28][N:27]([CH3:30])[CH2:26][C@H:25]1[CH2:31][OH:32].[F:33][C:34]1[CH:39]=[C:38]([F:40])[CH:37]=[CH:36][C:35]=1[N:41]1[CH2:46][CH2:45][NH:44][CH2:43][CH2:42]1>C(Cl)Cl>[F:33][C:34]1[CH:39]=[C:38]([F:40])[CH:37]=[CH:36][C:35]=1[N:41]1[CH2:42][CH2:43][N:44]([C:2]([O:32][CH2:31][C@@H:25]2[CH2:26][N:27]([CH3:30])[CH2:28][CH2:29][N:24]2[CH3:23])=[O:3])[CH2:45][CH2:46]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

6

反応物 4

HCID 81531DiisopropylethylamineHCID 821294-Nitrophenyl chloroformateHCID 27346371-(2,4-Difluorophenyl)piperazineHCID 7035990(S)-(1,4-Dimethylpiperazin-2-YL)methanol2 回

生成物 1

HCID 42609850[(2S)-1,4-dimethylpiperazin-2-yl]methyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate収率 39.4%

試薬・触媒・溶媒 1

HCID 6344Dichloromethane溶媒

反応条件

温度
0 °C

実験手順

4-Nitrophenyl chloroformate (5.17 g, 25.7 mmol) was dissolved in DCM (200 mL) at room temperature and the reaction mixture was cooled to 0° C. and DIPEA (6.94 g, 9.38 mL, 53.9 mmol) and 1,4-dimethyl-(S)-2-hydroxymethyl piperazine (Intermediate 3; 3.70 g, 25.7 mmol) were added. The reaction mixture was stirred at room temperature for 2 h and then split into three equal volumes. To one portion was added 1-(2,4-difluoro-phenyl)-piperazine (1.68 g, 8.5 mmol) and stirred for 48 h. The solvent was removed in vacuo and the residue was partitioned between EtOAc (500 mL) and 1.0M aq NaOH solution (200 mL). The organic layer was washed with 1.0M aq NaOH solution (5×125 mL), brine (100 mL), dried (MgSO4) and the solvent removed in vacuo. The residue was dissolved in DCM (100 mL) and isocyanate resin (3 g) was added, the reaction mixture was shaken for 14 h, filtered and the solvents were removed in vacuo. The residue was purified by reverse phase column chromatography (LiChroprep RP-18, 40-63 μm, 460×26 mm (100 g), 30 mL/min, gradient 0% to 30% (over 75 min) to 100% (over 13 min) MeOH in water with 1% formic acid). The residue was de-salted using K2CO3 in DCM to give [(2S)-1,4-dimethylpiperazin-2-yl]methyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate (1.23 g, 39.4%) as a light yellow gum.

後処理

  1. customsplit into three equal volumes
  2. stirringstirred for 48 h
  3. customThe solvent was removed in vacuo
  4. customthe residue was partitioned between EtOAc (500 mL) and 1.0M aq NaOH solution (200 mL)
  5. washThe organic layer was washed with 1.0M aq NaOH solution (5×125 mL), brine (100 mL)
  6. dry with materialdried (MgSO4)
  7. customthe solvent removed in vacuo
  8. dissolutionThe residue was dissolved in DCM (100 mL)
  9. additionisocyanate resin (3 g) was added
  10. stirringthe reaction mixture was shaken for 14 h
  11. filtrationfiltered
  12. customthe solvents were removed in vacuo
  13. customThe residue was purified by reverse phase column chromatography (LiChroprep RP-18, 40-63 μm, 460×26 mm (100 g), 30 mL/min, gradient 0% to 30% (over 75 min) to 100% (over 13 min) MeOH in water with 1% formic acid)

出典と根拠

ORDレコード
ord-af25a7dcf66c4ef2bc2cad3b2969b890
出典データセット
uspto-grants-2010_12
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07851471B2

反応ノート

読み込み中…

このページの内容参加物反応条件実験手順後処理出典と根拠反応ノート