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Methanol → HCID 178452365、化合物

HRID 518662
ノート
印刷プレビュー

反応式

HRID 518662 の反応式
[Cl:1][C:2]1[CH:7]=[C:6]([NH:8][C@@H:9]2[CH2:14][CH2:13][C@H:12]([C:15]([OH:17])=[O:16])[CH2:11][CH2:10]2)[C:5]([N+:18]([O-:20])=[O:19])=[CH:4][N:3]=1.S(Cl)(Cl)=O.[C:25]([O:29][C:30]([N:32]1[CH2:37][CH2:36][NH:35][CH2:34][CH2:33]1)=[O:31])([CH3:28])([CH3:27])[CH3:26].CO>C1COCC1.[NH4+].[Cl-]>[NH4+:3].[OH-:16].[Cl:1][C:2]1[CH:7]=[C:6]([NH:8][C@@H:9]2[CH2:10][CH2:11][C@H:12]([C:15]([N:35]3[CH2:34][CH2:33][N:32]([C:30]([O:29][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:31])[CH2:37][CH2:36]3)=[O:17])[CH2:13][CH2:14]2)[C:5]([N+:18]([O-:20])=[O:19])=[CH:4][N:3]=1
参加物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 887MethanolHCID 24386Thionyl ChlorideHCID 143452tert-Butyl piperazine-1-carboxylate2 回HCID 178525752HCID 178525752、化合物

生成物 2

HCID 14923Ammonium HydroxideHCID 178452365HCID 178452365、化合物収率 193.2%

試薬・触媒・溶媒 2

HCID 8028Tetrahydrofuran溶媒2 回HCID 25517Ammonium Chloride溶媒

実験手順

cis-4-(2-Chloro-5-nitropyridin-4-ylamino)cyclohexanecarboxylic acid (1.000 g, 3.34 mmol) was suspended in thionyl chloride (12.18 mL, 167 mmol), and the mixture was stirred at RT for 30 minutes. The reaction mixture was concentrated in vacuo, dissolved in THF (33.4 mL), and then cooled to 0° C. under a nitrogen atmosphere. To the cooled reaction was added tert-butyl-piperazine-1-carboxylate (0.684 g, 3.67 mmol) as a solution in THF (1 mL). The reaction mixture was stirred at 0° C. for 15 minutes and allowed to warm to RT and stirred overnight. To the reaction mixture was added additional tert-butyl-piperazine-1-carboxylate (0.684 g, 3.67 mmol) in THF (1 mL) (×2, stirring for about 1 h after each addition). Upon completion, the reaction mixture was diluted with aqueous NH4Cl and extracted with DCM (×2). The organic layers were dried over sodium sulfate, filtered and concentrated in vacuo. The residual material was purified via silica gel chromatography, eluting with isocratic 90:10:1 DCM:MeOH:NH4OH, to provide tert-butyl 4-(cis-4-(2-chloro-5-nitropyridin-4-ylamino)cyclohexanecarbonyl)piperazine-1-carboxylate (1.51 g, 70% yield) as a yellow solid. MS m/z=468.0 [M+H], calc 467.95 for C21H30ClN5O5.

後処理

  1. concentrationThe reaction mixture was concentrated in vacuo
  2. dissolutiondissolved in THF (33.4 mL)
  3. temperaturecooled to 0° C. under a nitrogen atmosphere
  4. customTo the cooled reaction
  5. stirringThe reaction mixture was stirred at 0° C. for 15 minutes
  6. temperatureto warm to RT
  7. stirringstirred overnight
  8. stirringstirring for about 1 h
  9. additionafter each addition)
  10. extractionextracted with DCM (×2)
  11. dry with materialThe organic layers were dried over sodium sulfate
  12. filtrationfiltered
  13. concentrationconcentrated in vacuo
  14. customThe residual material was purified via silica gel chromatography
  15. washeluting with isocratic 90:10:1 DCM

出典と根拠

ORDレコード
ord-13e4e9e2e29046b6843cba023e6b87c9
出典データセット
uspto-grants-2015_08
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09115127B2

反応ノート

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