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Cesium carbonate → Methyl 4-[4'-(formylamino)-1,1'-biphenyl-4-yl]-2,2-dimethyl-4-oxobutanoate

HRID 907658
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HRID 907658 반응식
[CH:1]1[C:6]([NH:7][CH:8]=[O:9])=[CH:5][CH:4]=[C:3](I)[CH:2]=1.B1(B2OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)O1.C([O-])(=O)C.[K+].Br[C:35]1[CH:40]=[CH:39][C:38]([C:41](=[O:50])[CH2:42][C:43]([CH3:49])([CH3:48])[C:44]([O:46][CH3:47])=[O:45])=[CH:37][CH:36]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>O.C(OCC)(=O)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.CCCCCC.CN(C)C=O>[CH:8]([NH:7][C:6]1[CH:5]=[CH:4][C:3]([C:35]2[CH:36]=[CH:37][C:38]([C:41](=[O:50])[CH2:42][C:43]([CH3:48])([CH3:49])[C:44]([O:46][CH3:47])=[O:45])=[CH:39][CH:40]=2)=[CH:2][CH:1]=1)=[O:9]
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참가 물질

11

반응물 5

HCID 10796Cesium carbonateHCID 291922n-(4-Iodophenyl)formamideHCID 517044Potassium AcetateHCID 2733548Bis(pinacolato)diboraneHCID 21985797Methyl 4-(4-bromophenyl)-2,2-dimethyl-4-oxobutanoate

생성물 1

HCID 21985799Methyl 4-[4'-(formylamino)-1,1'-biphenyl-4-yl]-2,2-dimethyl-4-oxobutanoate

시약·촉매·용매 5

HCID 167845palladium(II) acetate촉매HCID 962Water용매HCID 6228Dimethylformamide용매HCID 8058Hexane용매HCID 8857Ethyl Acetate용매

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온도
80 °C

실험 절차

To a 2-L three-necked round-bottomed flask, were charged 4-iodoformanilide (30.0 g, 121 mmol, 1.0 eq), bis(pinacolato)diboron (30.8 g, 121 mmol, 1.0 eq), palladium acetate (0.82 g, 3.6 mmol, 3 mol %), potassium acetate (35.70 g, 364.3 mmol), and 500 mL N,N-dimethylformamide. The mixture was degassed by gently bubbling argon through the solution for 30 minutes at rt. The mixture was then heated at 80° C. under argon until the reaction was complete (2-3 hours). After the mixture was cooled to rt, methyl 4-(4-bromophenyl)-2,2-dimethyl-4-oxobutanoate (36.3 g, 121 mmol), cesium carbonate (59.4 g, 182 mmol), and palladium tetrakistriphenylphosphine (4.2 g, 3.6 mmol, 3 mol %) were added. The reaction mixture was then heated at 80° C. overnight under argon. The mixture was cooled to rt, and slowly diluted with water (1.5 L), which caused solid material to precipitate. The solids were removed by filtration, and washed with 500 mL water. Then the solids were dissolved in 500 mL methylene chloride, and black particles were removed by passing the solution through a pad of Celite®. The filtrate was washed with 150 mL water (2×). After the solution was dried over sodium sulfate, the solution was concentrated under reduced pressure to afford a dark, brown residue. The residue was stirred in ethyl acetate (200 mL) and hexane (200 mL) for 1 h. After filtration and drying, methyl 4-[4′-(formylamino)-1,1′-biphenyl-4-yl]-2,2-dimethyl-4-oxobutanoate was obtained as a yellow solid (28.0 g, 68%). 1H NMR (CDCl3) δ 8.42 (d, J=2 Hz, 1H), 7.98 (d, J=8 Hz, 2H), 7.62 (m, 6H), 3.70 (s, 3H), 3.33 (s, 2H), 1.35 (s, 6H) and 40% tautomer; ESI-MS m/z 340.1 (MH+).

후처리

  1. customThe mixture was degassed by gently bubbling argon through the solution for 30 minutes at rt
  2. custom(2-3 hours)
  3. temperatureAfter the mixture was cooled to rt
  4. temperatureThe reaction mixture was then heated at 80° C. overnight under argon
  5. temperatureThe mixture was cooled to rt
  6. customto precipitate
  7. customThe solids were removed by filtration
  8. washwashed with 500 mL water
  9. dissolutionThen the solids were dissolved in 500 mL methylene chloride
  10. customblack particles were removed
  11. washThe filtrate was washed with 150 mL water (2×)
  12. dry with materialAfter the solution was dried over sodium sulfate
  13. concentrationthe solution was concentrated under reduced pressure
  14. customto afford a dark, brown residue
  15. filtrationAfter filtration
  16. customdrying

출처 및 근거

ORD 기록
ord-253d6306a59a41e0a1127bed07043baa
출처 데이터셋
uspto-grants-2011_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08013166B2

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