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

1,2-Diaminocyclohexane → 1-(3-chloro-4-fluorophenyl)-6-[4-(2-oxo-1-piperidinyl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one

HRID 892295
ノート
印刷プレビュー

反応式

HRID 892295 の反応式
[Cl:1][C:2]1[CH:3]=[C:4]([N:9]2[C:13]3[C:14](=[O:25])[N:15]([C:18]4[CH:23]=[CH:22][C:21](I)=[CH:20][CH:19]=4)[CH2:16][CH2:17][C:12]=3[C:11]([C:26]([F:29])([F:28])[F:27])=[N:10]2)[CH:5]=[CH:6][C:7]=1[F:8].[C:30]1(=[O:36])[NH:35][CH2:34][CH2:33][CH2:32][CH2:31]1.NC1CCCCC1N.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>[Cu]I.C(OC(=O)C)C.O1CCOCC1>[Cl:1][C:2]1[CH:3]=[C:4]([N:9]2[C:13]3[C:14](=[O:25])[N:15]([C:18]4[CH:23]=[CH:22][C:21]([N:35]5[CH2:34][CH2:33][CH2:32][CH2:31][C:30]5=[O:36])=[CH:20][CH:19]=4)[CH2:16][CH2:17][C:12]=3[C:11]([C:26]([F:29])([F:28])[F:27])=[N:10]2)[CH:5]=[CH:6][C:7]=1[F:8]
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 46101,2-DiaminocyclohexaneHCID 126652-PiperidoneHCID 62657Potassium Phosphate, TribasicHCID 222404461-(3-chloro-4-fluorophenyl)-6-[4-iodophenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one

生成物 1

HCID 102075641-(3-chloro-4-fluorophenyl)-6-[4-(2-oxo-1-piperidinyl)phenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridin-7-one
収率 80.9%

試薬・触媒・溶媒 3

HCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)触媒HCID 8857Ethyl Acetate溶媒HCID 312751,4-Dioxane溶媒

反応条件

温度
110 °C

実験手順

Part A. 3-chloro-4-fluorophenyl hydrazine (5.00 g, 31.14 mmol) and 1-(4-iodophenyl)-4-(trifluoroacetyl)-2,3-piperidinedione (12.8 g, 31.14 mmol) were added together with 120 mL of ethanol and 4 mL of hydrochloric acid (12 M). The mixture was stirred at reflux under N2 for overnight. The reaction was cooled down to rt. The solvents were removed, and the residue was dissolved in EtOAc (200 mL) and washed with water (100 mL×2) and brine (50 mL). It was then dried over Na2SO4 and concentrated. The residue was purified via flash chromatography on silica gel using 4:1 hexane:ethylacetate to give 1-(3-chloro-4-fluorophenyl)-6-[4-iodophenyl]-3-(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridine-7-one as a brown solid (12.5 g, 75% yield). LRMS (AP+): 536.1 (M+H)+. 1H NMR (CDCl3) δ 7.72 (d, 2H), 7.67–7.64 (m, 1H), 7.49–7.44 (m, 1H), 7.19 (t, 3H), 7.06 (d, 2H), 4.12 (t, 2H), 3.17 (t, 2H). Part B. 1-(3-chloro-4-fluorophenyl)-6-[4-iodophenyl]-3(trifluoromethyl)-1,4,5,6-tetrahydro-7H-pyrazolo[3,4-c]pyridine-7-one (0.54 g, 1.0 mmol), δ-valerolactam (0.12 g, 1.2 mmol), 1,2-diaminocyclohexane (11.4 mg, 0.1 mmol), K3PO4 (0.42 g, 2 mmol) and CuI (2 mg, 0.01 mmol) were added to 5 mL of 1,4-dioxane. The mixture was degassed under argon and stirred at 110° C. under N2 for 48 h. The mixture was then cooled to rt. The dioxane was removed. The residue was dissolved in EtOAc (100 mL), washed with HCl (1N, 30 mL), water (50 mL×2), and brine (50 mL), dried over Na2SO4, filtered, and concentrated. The residue was purified via flash chromatography on silica gel using 1:2 hexane:ethylacetate to give the desired product (0.41 g, 80% yield). LRMS (ES+): 507.1 (M+H)+. 1H NMR (CDCl3) δ 7.68–7.65 (m, 1H), 7.50–7.45 (m, 1H), 7.36–7.16 (m, 5H), 4.16 (t, 2H), 3.64–3.62 (m, 2H), 3.47 (br, 3H), 3.17 (t, 2H), 2.62 (t, 2H), 1.98–1.96 (m, 3H).

後処理

  1. customThe mixture was degassed under argon
  2. temperatureThe mixture was then cooled to rt
  3. customThe dioxane was removed
  4. dissolutionThe residue was dissolved in EtOAc (100 mL)
  5. washwashed with HCl (1N, 30 mL), water (50 mL×2), and brine (50 mL)
  6. dry with materialdried over Na2SO4
  7. filtrationfiltered
  8. concentrationconcentrated
  9. customThe residue was purified via flash chromatography on silica gel using 1:2 hexane

出典と根拠

ORDレコード
ord-90bb7e82ccbe4cd5a5a4177d8bb91880
出典データセット
uspto-grants-2006_02
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07005435B2

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