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Acetone → 2-[2-fluoro-4-(methylsulfonyl)phenyl]-5-[((1S)-1-{1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}ethyl)oxy]pyrazine

HRID 423655
ノート
印刷プレビュー

反応式

HRID 423655 の反応式
[F:1][C:2]1[CH:7]=[C:6](SC)[CH:5]=[CH:4][C:3]=1[C:10]1[CH:15]=[N:14][C:13]([O:16][CH:17]([CH:19]2[CH2:24][CH2:23][N:22]([C:25]3[O:29][N:28]=[C:27]([CH:30]([CH3:32])[CH3:31])[N:26]=3)[CH2:21][CH2:20]2)[CH3:18])=[CH:12][N:11]=1.O[O:34][S:35]([O-:37])=O.[K+].[CH3:39]C(C)=O>O>[F:1][C:2]1[CH:7]=[C:6]([S:35]([CH3:39])(=[O:37])=[O:34])[CH:5]=[CH:4][C:3]=1[C:10]1[CH:15]=[N:14][C:13]([O:16][C@H:17]([CH:19]2[CH2:24][CH2:23][N:22]([C:25]3[O:29][N:28]=[C:27]([CH:30]([CH3:31])[CH3:32])[N:26]=3)[CH2:21][CH2:20]2)[CH3:18])=[CH:12][N:11]=1
参加物実験手順後処理出典と根拠反応ノート

参加物

5

反応物 3

HCID 180AcetoneHCID 23707502Potassium hydroxy sulfiteHCID 666731972-[2-Fluoro-4-(methylthio)phenyl]-5-[(1-{1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}ethyl)oxy]pyrazine

生成物 1

HCID 249958952-[2-fluoro-4-(methylsulfonyl)phenyl]-5-[((1S)-1-{1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}ethyl)oxy]pyrazine収率 72%

試薬・触媒・溶媒 1

HCID 962
Water
溶媒
2 回

実験手順

A mixture of 2-[2-fluoro-4-(methylthio)phenyl]-5-[(1-{1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}ethyl)oxy]pyrazine (0.33 g, 0.72 mmol) in acetone (25 mL) and water (10 mL) was treated with Oxone® (1.33 g, 2.17 mmol). The reaction mixture was stirred at ambient temperature overnight. Water (60 mL) was added, the mixture was extracted with EtOAc. The combined organic extract was washed with water, brine, and dried over Na2SO4, filtered, and the filtrate was concentrated to a light beige solid, which was purified by chromatography on an ISCO silica gel column using 0 to 55% EtOAc/hexanes to give 2-[2-fluoro-4-(methylsulfonyl)phenyl]-5-[((1S)-1-{1-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-4-piperidinyl}ethyl)oxy]pyrazine (0.255 g, 70% ee, 72%) as a white solid. The solid was subjected to chiral separation [column: OJ-H, column mobile phase: 75% CO2: 25% of a 9/1 mixture of MeOH/CHCl3 (2 mL/min), pressure 140 bar, temperature 40° C., 215 nm] to give two (R and S) enantiomers, with the (S)-isomer eluting first. The material was triturated with 9% EtOAc/hexanes to afford the title compound (0.15 g) as a white solid. 1H NMR (400 MHz, CDCl3): δ 8.64 (s, 1H), 8.28 (d, 1H, J=1.2 Hz), 8.22 (t, 1H, J=7.7 Hz), 7.82 (dd, 1H, Ja=8.2 Hz, Jb=1.7 Hz), 7.75 (dd, 1H, Ja=10.3 Hz, Jb=1.7 Hz), 5.25-5.10 (m, 1H), 4.30-4.15 (m, 2H), 3.10-3.00 (m, 5H), 2.87 (septet, 1H, J=6.9 Hz), 2.00-1.80 (m, 3H), 1.55-1.40 (m, 2H), 1.34 (d, 3H, J=6.1 Hz), 1.26 (d, 6H, J=6.8 Hz); LRMS (ESI), m/z 490 (M+H).

後処理

  1. extractionthe mixture was extracted with EtOAc
  2. extractionThe combined organic extract
  3. washwas washed with water, brine
  4. dry with materialdried over Na2SO4
  5. filtrationfiltered
  6. concentrationthe filtrate was concentrated to a light beige solid, which
  7. customwas purified by chromatography on an ISCO silica gel column

出典と根拠

ORDレコード
ord-ffccf5a452c4483bb6273e9d11fd266b
出典データセット
uspto-grants-2012_01
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08101634B2

反応ノート

読み込み中…

このページの内容参加物実験手順後処理出典と根拠反応ノート