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Cesium carbonate → Methyl 4-(3'-methoxy-4'-nitro-1,1'-biphenyl-4-yl)-2,2-dimethyl-4-oxobutanoate

HRID 9556
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HRID 9556 반응식
Br[C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:17])[CH2:9][C:10]([CH3:16])([CH3:15])[C:11]([O:13][CH3:14])=[O:12])=[CH:4][CH:3]=1.B1(B2OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)O1.C([O-])(=O)C.[K+].Cl[C:42]1[CH:43]=[CH:44][C:45]([N+:50]([O-:52])=[O:51])=[C:46]([O:48][CH3:49])[CH:47]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>CN(C)C=O.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O>[CH3:49][O:48][C:46]1[CH:47]=[C:42]([C:2]2[CH:7]=[CH:6][C:5]([C:8](=[O:17])[CH2:9][C:10]([CH3:16])([CH3:15])[C:11]([O:13][CH3:14])=[O:12])=[CH:4][CH:3]=2)[CH:43]=[CH:44][C:45]=1[N+:50]([O-:52])=[O:51]
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참가 물질

9

반응물 5

HCID 10796Cesium carbonateHCID 811105-Chloro-2-nitroanisoleHCID 517044Potassium AcetateHCID 2733548Bis(pinacolato)diboraneHCID 21985797Methyl 4-(4-bromophenyl)-2,2-dimethyl-4-oxobutanoate

생성물 1

HCID 21985714Methyl 4-(3'-methoxy-4'-nitro-1,1'-biphenyl-4-yl)-2,2-dimethyl-4-oxobutanoate
수율 48.2%

시약·촉매·용매 3

HCID 167845palladium(II) acetate촉매HCID 962Water용매HCID 6228Dimethylformamide용매

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온도
80 °C

실험 절차

A suspension of methyl 4-(4-bromophenyl)-2,2-dimethyl-4-oxobutanoate (200 mg, 0.67 mmol), bis(pinacolato)diboron (170 mg, 0.67 mmol), potassium acetate (197 mg, 2.01 mmol), and palladium acetate (5 mg, 0.02 mmol) in N,N-dimethylformamide (4.0 mL) was degassed by bubbling a flow of argon for 30 minutes. The reaction mixture was then heated at 80° C. for 3 h. After the mixture was cooled to rt, 5-chloro-2-nitroanisole (125 mg, 0.67 mmol), tetrakis(triphenyl-phosphine)palladium(0) (23 mg, 0.02 mmol), and cesium carbonate (327 mg, 1.0 mmol) were added and the reaction mixture was heated at 80° C. for 16 h. The mixture was then cooled to rt, and water was added. The aqueous layer was extracted with ethyl acetate and the combined organic phases were dried over anhydrous sodium sulfate. Solvent was removed under reduced pressure and the residue was purified by flash chromatography (Biotage Flash 40M, 1:3 ethyl acetate/hexane) to afford methyl 4-(3′-methoxy4′-nitro-1,1′-biphenyl-4-yl)-2,2-dimethyl-4-oxobutanoate (120 mg, 48%). LC-MS ret. time 3.38 min, m/z 371.8 (MH+); 1H NMR (300 MHz, CDCl3) δ 1.19 (s, 6H), 3.36 (s, 2H), 3.51 (s, 3H), 4.02 (s, 3H), 7.21–7.24 (m, 2H), 7.64–7.69 (m, 2H), 7.93 (d, 1H), 8.00–8.04 (m, 2H).

후처리

  1. customwas degassed
  2. customby bubbling a flow of argon for 30 minutes
  3. temperatureAfter the mixture was cooled to rt
  4. temperaturethe reaction mixture was heated at 80° C. for 16 h
  5. temperatureThe mixture was then cooled to rt
  6. extractionThe aqueous layer was extracted with ethyl acetate
  7. dry with materialthe combined organic phases were dried over anhydrous sodium sulfate
  8. customSolvent was removed under reduced pressure
  9. customthe residue was purified by flash chromatography (Biotage Flash 40M, 1:3 ethyl acetate/hexane)

출처 및 근거

ORD 기록
ord-b89a5422216e445c85367d92f4364d21
출처 데이터셋
uspto-grants-2006_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07091228B2

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