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N-bromobutanimide → HCID 86730632, 화합물

HRID 332851
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HRID 332851 반응식
[F:1][C:2]1[C:7]2[S:8][C:9]([C:11]3[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[CH:13][CH:12]=3)=[CH:10][C:6]=2[CH:5]=[CH:4][C:3]=1[O:19][CH3:20].[F:21][C:22]1[C:38]([O:39][CH3:40])=[C:37]([F:41])[C:25]2[S:26][C:27]([C:29]3[CH:34]=[CH:33][C:32]([O:35][CH3:36])=[CH:31][CH:30]=3)=[CH:28][C:24]=2[CH:23]=1.C1C(=O)N([Br:49])C(=O)C1>C1COCC1.C(Cl)Cl.[O-]S([O-])(=S)=O.[Na+].[Na+]>[Br:49][C:10]1[C:6]2[CH:5]=[CH:4][C:3]([O:19][CH3:20])=[C:2]([F:1])[C:7]=2[S:8][C:9]=1[C:11]1[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[CH:13][CH:12]=1.[Br:49][C:28]1[C:24]2[CH:23]=[C:22]([F:21])[C:38]([O:39][CH3:40])=[C:37]([F:41])[C:25]=2[S:26][C:27]=1[C:29]1[CH:34]=[CH:33][C:32]([O:35][CH3:36])=[CH:31][CH:30]=1
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

8

반응물 3

HCID 67184N-bromobutanimideHCID 86730634HCID 86730634, 화합물HCID 86730635HCID 86730635, 화합물

생성물 2

HCID 86730632HCID 86730632, 화합물수율 43.6%HCID 867306333-Bromo-5,7-difluoro-6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophene수율 24.62%

시약·촉매·용매 3

HCID 6344
Dichloromethane
용매
HCID 8028Tetrahydrofuran용매
HCID 24477Sodium Thiosulfate용매

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온도
0 °C

실험 절차

To a round bottom flask, an unseparated mixture of 7-fluoro-6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophene and 5,7-difluoro-6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophene (380 mg, 1.318 mmol) was dissolved in THF (10 mL) and the solution was cooled to 0° C. To the solution was added NBS (237 mg, 1.331 mmol). The reaction mixture was stirred at 0° C. for 1 h then warmed to room temperature and stirred for an additional 2 h. The reaction mixture was concentrated to afford the crude product. The crude product was diluted with DCM and sat. Na2S2O3 (sodium thiosulfate). The organic layer was collected (phase separator) and concentrated. The reaction mixture was diluted with water and DCM. The organic phase was collected (phase separator) and concentrated to afford the crude product. The crude material was purified by column chromatography (SiO2, 0-5% Heptanes/EtOAc) to afford 3-bromo-7-fluoro-6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophene (211 mg, 0.575 mmol, 43.6% yield) and 3-bromo-5,7-difluoro-6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophene (125 mg, 0.324 mmol, 24.62% yield). 3-bromo-7-fluoro-6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophene: 1H NMR (400 MHz, CDCl3) δ ppm=7.56-7.66 (m, 2H), 7.46 (dd, J=1.01, 8.59 Hz, 1H), 7.11 (dd, J=7.58, 8.59 Hz, 1H), 6.90-6.97 (m, 2H), 3.92 (s, 3H), 3.79 (s, 3H). 3-bromo-5,7-difluoro-6-methoxy-2-(4-methoxyphenyl)benzo[b]thiophene: 1H NMR (400 MHz, CDCl3) δ ppm=7.53-7.68 (m, 2H), 7.48 (d, J=8.59 Hz, 1H), 7.15-7.27 (m, 1H), 7.07 (dt, J=2.53, 8.59 Hz, 1H), 3.98 (s, 3H), 4.02 (s, 3H).

후처리

  1. temperaturethen warmed to room temperature
  2. stirringstirred for an additional 2 h
  3. concentrationThe reaction mixture was concentrated
  4. customto afford the crude product
  5. customThe organic layer was collected (phase separator)
  6. concentrationconcentrated
  7. additionThe reaction mixture was diluted with water and DCM
  8. customThe organic phase was collected (phase separator)
  9. concentrationconcentrated
  10. customto afford the crude product
  11. customThe crude material was purified by column chromatography (SiO2, 0-5% Heptanes/EtOAc)

출처 및 근거

ORD 기록
ord-75a158d1e0564ccca05873a38e6d697b
출처 데이터셋
uspto-grants-2014_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08877801B2

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