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Lithium borohydride → HCID 24985460, 화합물

HRID 1188317
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HRID 1188317 반응식
[Cl:1][C:2]1[C:10]([C:11]#[N:12])=[CH:9][CH:8]=[C:7]2[C:3]=1[CH:4]=[C:5]([C:18](OCC)=[O:19])[N:6]2[CH2:13][C:14]([F:17])([F:16])[F:15].[Li+].[BH4-].CO.C(Cl)Cl>C1COCC1>[Cl:1][C:2]1[C:10]([C:11]#[N:12])=[CH:9][CH:8]=[C:7]2[C:3]=1[CH:4]=[C:5]([CH2:18][OH:19])[N:6]2[CH2:13][C:14]([F:16])([F:17])[F:15].[OH:19][CH2:18][C:5]1[N:6]([CH2:13][C:14]([F:17])([F:15])[F:16])[C:7]2[C:3]([CH:4]=1)=[CH:2][C:10]([C:11]#[N:12])=[CH:9][CH:8]=2
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참가 물질

6

반응물 3

HCID 4148881Lithium borohydride2회HCID 21226129Dichloromethane methanolHCID 24985292HCID 24985292, 화합물

생성물 2

HCID 24985460HCID 24985460, 화합물수율 63%HCID 24985461HCID 24985461, 화합물수율 6%

시약·촉매·용매 1

HCID 8028
Tetrahydrofuran
용매

실험 절차

To an ice-cold solution of ethyl 4-chloro-5-cyano-1-(2,2,2-trifluoroethyl)-1H-indole-2-carboxylate (0.45 g, 1.36 mmol) in THF (12 mL), under N2, was added LiBH4 (2 M THF solution, 2.04 mL, 4.08 mmol). The mixture was stirred at rt for 8 h. Additional LiBH4 (2M THF solution, 3 mL, 6 mmol) was added and stirred at rt for 60 h. The mixture was cooled in an ice bath and quenched by sequential dropwise addition of water and 1N HCl (exothermic). The mixture was partitioned between EtOAc and water. The organic phase was washed with sat'd brine, dried (Na2SO4) and concentrated in vacuo. The residue was purified by flash chromatography (10-80% EtOAc-hexanes gradient) to afford a mixture of the title compounds. A second flash chromatography (0-2% MeOH—CH2Cl2 gradient) afforded 4-chloro-2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)-1H-indole-5-carbonitrile (Example 10) as a white solid (0.25 g, 63% yield) (MS (ES) m/z 289 (M+1)) and 2-(hydroxymethyl)-1-(2,2,2-trifluoroethyl)-1H-indole-5-carbonitrile (Example 11) (0.021 g, 6% yield) (MS (ES) m/z 255 (M+1)).

후처리

  1. stirringstirred at rt for 60 h
  2. temperatureThe mixture was cooled in an ice bath
  3. customquenched by sequential dropwise addition of water and 1N HCl (exothermic)
  4. customThe mixture was partitioned between EtOAc and water
  5. washThe organic phase was washed with sat'd brine
  6. dry with materialdried (Na2SO4)
  7. concentrationconcentrated in vacuo
  8. customThe residue was purified by flash chromatography (10-80% EtOAc-hexanes gradient)
  9. customto afford

출처 및 근거

ORD 기록
ord-07e970e461c94f57a7db71de15a8e1e0
출처 데이터셋
uspto-grants-2014_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08673948B2

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