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Cesium carbonate → HCID 57625128, 화합물

HRID 888450
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HRID 888450 반응식
Br[C:2]1[C:7]([F:8])=[CH:6][CH:5]=[C:4]([Br:9])[N:3]=1.[S:10]1[C:14]([C:15]([NH2:17])=[O:16])=[CH:13][C:12]2[CH2:18][CH2:19][CH2:20][CH2:21][C:11]1=2.C(=O)([O-])[O-].[Cs+].[Cs+].CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2>C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].O1CCOCC1>[Br:9][C:4]1[N:3]=[C:2]([NH:17][C:15]([C:14]2[S:10][C:11]3[CH2:21][CH2:20][CH2:19][CH2:18][C:12]=3[CH:13]=2)=[O:16])[C:7]([F:8])=[CH:6][CH:5]=1
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참가 물질

7

반응물 4

HCID 10796Cesium carbonateHCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)HCID 122315074,5,6,7-Tetrahydrobenzo[b]thiophene-2-carboxamideHCID 529112372,6-Dibromo-3-fluoropyridine

생성물 1

HCID 57625128HCID 57625128, 화합물수율 37.2%

시약·촉매·용매 2

HCID 9811564
Bis(dibenzylideneacetone)palladium
촉매
HCID 312751,4-Dioxane용매

실험 절차

A 1-L three-neck round-bottomed flask equipped with a mechanical stirrer, reflux condenser and nitrogen inlet was charged with 1,4-dioxane (56 mL), 37 (3.00 g, 11.7 mmol),4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide (1.29 g, 7.12 mmol) and cesium carbonate (5.09 g, 15.6 mmol). After bubbling nitrogen through the resulting solution for 30 min, Xantphos (350 mg, 0.605 mmol) and tris(dibenzylideneacetone)-dipalladium(0) (326 mg, 0.365 mmol) were added and the reaction mixture was heated at reflux for 2 h. After this time the reaction was cooled to room temperature and filtered through, a pad of Celite 521. The filter cake was washed with methylene chloride (50 mL). The filtrate was concentrated under reduced pressure and the resulting residue was purified by column chromatography using 500 cc of silica and eluting with 5% EtOAc/hexanes to afford a 37% yield of 38 (940 mg) a white solid: Rf=0.55 (20% ethyl acetate in hexanes); 1H NMR (500 MHz, CDCl3) 7.80 (bs, 1H), 7.38 (m, 1H), 7.37 (s, 1H), 7.32 (dd, 1H, J=3.0, 8.0 Hz), 2.81 (t, 2H, J=6.5 Hz), 2.64 (t, 2H, J=6.0 Hz), 1.85 (m, 4H); MS (ESI+) m/z 355.1 (M+H) and N-(6-bromo-5-fluoropyridin-2-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxamide in 34% yield as a white solid: Rf=0.85 (20% ethyl acetate in hexanes); 1H NMR (500 MHz, CDCl3) 8.29 (dd, 1H, J=3.5, 9.0 Hz), 8.24 (bs, 1H), 7.47 (dd, 1H, m), 7.33 (s; 1H), 2.81 (t, 2H, J=6.5 Hz), 2.64 (t, 2H, J=6.0 Hz), 1.85 (m, 4H); MS (ESI+) m/z 355.1 (M+H).

후처리

  1. customA 1-L three-neck round-bottomed flask equipped with a mechanical stirrer
  2. temperaturereflux condenser and nitrogen inlet
  3. customAfter bubbling nitrogen through the resulting solution for 30 min
  4. temperaturethe reaction mixture was heated
  5. temperatureat reflux for 2 h
  6. filtrationfiltered through, a pad of Celite 521
  7. washThe filter cake was washed with methylene chloride (50 mL)
  8. concentrationThe filtrate was concentrated under reduced pressure
  9. customthe resulting residue was purified by column chromatography
  10. washeluting with 5% EtOAc/hexanes

출처 및 근거

ORD 기록
ord-765ca30790be47a6b69b90829cd5a868
출처 데이터셋
uspto-grants-2012_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08247550B2

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