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

Trifluoroacetic acid → HCID 178519563、化合物

HRID 2177598
ノート
印刷プレビュー

反応式

HRID 2177598 の反応式
[Cl:1][C:2]1[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][CH:5]=[CH:4][C:3]=1[C:12]([N:14]1[CH2:19][CH2:18][C:17]2[C:20](I)=[N:21][N:22](C3CCCCO3)[C:16]=2[CH2:15]1)=[O:13].[F:30][C:31]1[CH:32]=[CH:33][C:34](B2OC(C)(C)C(C)(C)O2)=[N:35][CH:36]=1.C(=O)([O-])[O-].[Cs+].[Cs+].C([SiH](CC)CC)C.C(O)(C(F)(F)F)=O>CN(C=O)C.O.C(=O)([O-])[O-].[Na+].[Na+].[Cu](Cl)Cl.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2]>[Cl:1][C:2]1[C:7]([C:8]([F:10])([F:11])[F:9])=[CH:6][CH:5]=[CH:4][C:3]=1[C:12]([N:14]1[CH2:19][CH2:18][C:17]2=[C:20]([C:34]3[CH:33]=[CH:32][C:31]([F:30])=[CH:36][N:35]=3)[NH:21][N:22]=[C:16]2[CH2:15]1)=[O:13]
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

12

反応物 5

HCID 6422Trifluoroacetic acidHCID 10796Cesium carbonateHCID 12052TriethylsilaneHCID 177504665-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridineHCID 90409420HCID 90409420、化合物

生成物 1

HCID 178519563HCID 178519563、化合物収率 6%

試薬・触媒・溶媒 6

HCID 24014Cupric Chloride触媒HCID 167845palladium(II) acetate触媒HCID 635956Ferrocene-1,1'-bis-(diphenylphosphine)触媒HCID 962Water溶媒HCID 6228Dimethylformamide溶媒HCID 10340Sodium Carbonate溶媒

反応条件

温度
85 °C

実験手順

To a solution of 6-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-3-iodo-1-(tetrahydro-2H-pyran-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine (a mixture of regioisomers) (81 mg, 0.15 mmol) in DMF (1 mL) was added 5-fluoropyridine-2-boronic acid pinacol ester (84 mg, 0.38 mmol), cesium carbonate (198 mg, 0.600 mmol), copper chloride (15 mg, 0.15 mmol), palladium acetate (2 mg, 0.008 mmol) and 1,1′-bis(diphenylphosphino)ferrocene (8 mg, 0.150 mmol). The reaction was stirred at 85° C. overnight under an atmosphere of N2. The reaction was diluted with water and aqueous sodium carbonate (5%) and extracted with EtOAc three times. The organic layers were combined, dried over anhydrous MgSO4, filtered and concentrated. The residue was purified by HPLC (Agilent prep system, Waters XBridge, C18, 5 μm, 30×100 mm column, 5-99% MeOH/20 nM NH4OH over 18 min at 30 mL/min). The product fractions were concentrated in vacuo and then dissolved in CH2Cl2 (1 mL). (THP deprotection) To the solution, triethylsilane (0.011 mL, 0.0737 mmol) and TFA (0.236 mL, 0.059 mmol) were added. The reaction was stirred at rt for 1 h then concentrated in vacuo. Chromatography on silica gel (0-100% ethyl acetatehexanes) provided the desired product as a colorless oil (4 mg, 6%). MS (ESI) mass calcd. C19H13ClF4N4O, 424.1. m/z found, 425.1 [M+H]+. 1H NMR (500 MHz, CDCl3) δ 8.50-8.47 (m, 1H), 7.81-7.74 (m, 1H), 7.56-7.42 (m, 4H), 5.13 (d, J=16.5 Hz, 0.5H), 4.93 (d, J=16.5 Hz, 0.5H), 4.51 (d, J=15.8 Hz, 0.5H), 4.40 (d, J=15.9 Hz, 0.5H), 4.34-4.25 (m, 0.5H), 4.07-3.98 (m, 0.5H), 3.61-3.49 (m, 1H), 3.08-3.03 (m, 1H), 3.01-2.94 (m, 0.5H), 2.88-2.78 (m, 0.5H).

後処理

  1. extractionextracted with EtOAc three times
  2. dry with materialdried over anhydrous MgSO4
  3. filtrationfiltered
  4. concentrationconcentrated
  5. customThe residue was purified by HPLC (Agilent prep system, Waters XBridge, C18, 5 μm, 30×100 mm column, 5-99% MeOH/20 nM NH4OH over 18 min at 30 mL/min)
  6. concentrationThe product fractions were concentrated in vacuo
  7. dissolutiondissolved in CH2Cl2 (1 mL)
  8. stirringThe reaction was stirred at rt for 1 h
  9. concentrationthen concentrated in vacuo

出典と根拠

ORDレコード
ord-fadf1f83ca3f4f8b8a0ae45a3ceccb52
出典データセット
uspto-grants-2015_06
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09066946B2

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