홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

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
노트
인쇄 미리보기

반응식

HRID 423655 반응식
[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
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

5

반응물 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

생성물 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]pyrazine수율 72%

시약·촉매·용매 1

HCID 962
Water
용매
2회

실험 절차

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).

후처리

  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

출처 및 근거

ORD 기록
ord-ffccf5a452c4483bb6273e9d11fd266b
출처 데이터셋
uspto-grants-2012_01
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08101634B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트