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Potassium Phosphate, Tribasic → HCID 9820147, Verbindung

HRID 2360724
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 2360724
C1C=CC(P(C2C(C3C(P(C4C=CC=CC=4)C4C=CC=CC=4)=CC=C4C=3C=CC=C4)=C3C(C=CC=C3)=CC=2)C2C=CC=CC=2)=CC=1.[CH3:47][O:48][C:49](=[O:64])[C:50]1[CH:55]=[CH:54][C:53](Cl)=[N:52][C:51]=1[C:57]1[CH:62]=[CH:61][C:60]([F:63])=[CH:59][CH:58]=1.C([NH:72][C:73]1[C:78]([F:79])=[CH:77][CH:76]=[CH:75][C:74]=1[F:80])(OC(C)(C)C)=O.[O-]P([O-])([O-])=O.[K+].[K+].[K+].Cl.CCOCC>C1(C)C=CC=CC=1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.CCOC(C)=O>[CH3:47][O:48][C:49](=[O:64])[C:50]1[CH:55]=[CH:54][C:53]([NH:72][C:73]2[C:78]([F:79])=[CH:77][CH:76]=[CH:75][C:74]=2[F:80])=[N:52][C:51]=1[C:57]1[CH:62]=[CH:61][C:60]([F:63])=[CH:59][CH:58]=1
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

9

Edukt 5

HCID 62657Potassium Phosphate, TribasicHCID 634876Binap, (A+-)-HCID 10953452Ether hydrochlorideHCID 21062883Methyl 6-chloro-2-(4-fluorophenyl)pyridine-3-carboxylateHCID 21939655N-Boc-2,6-difluoroaniline

Produkt 1

HCID 9820147
HCID 9820147, Verbindung

Reagenzien, Katalysatoren, Lösungsmittel 3

HCID 167845palladium(II) acetateKatalysatorHCID 1140TolueneLösungsmittel3×HCID 8857Ethyl AcetateLösungsmittel

Reaktionsbedingungen

Temperatur
50 °C

Versuchsvorschrift

To a nitrogen purged flask was charged palladium acetate (13.2 g, 59 mmoles, 0.04 eq), racemic BINAP (36.6 g, 59 mmoles, 0.04 eq), followed by 1.9 L toluene. The heterogeneous slurry was heated to 50° C. under nitrogen for 2 hours, cooled to 30° C., then the pyridyl chloride 41 (386.4 g, 1.45 moles, 1.0 eq) and Boc-2,6-difluoroaniline 42 (386.4 g, 1.69 moles, 1.2 eq), and K3PO4 (872 g, 4.1 moles, 2.8 eq) were added all at once followed by a 1.9 L toluene rinse. The heterogeneous reaction mixture was heated to 100° C. overnight and monitored by HPLC. When the reaction showed complete conversion to 43 by HPLC [Tret 41=17 min, Tret 43=20.5 min, Tret 44=17.6 min, monitored at 229 nm] (usually between 18-20 hours) the reaction was cooled to room temperature and the contents diluted with 1.94 L EtOAc. To this was added 1×1.94 L of 6N HCl, and both layers were filtered through celite. The celite wet cake was rinsed with 2×1.9 L EtOAc. The layers were separated and the organic layer washed with 1×1.9 L of brine, dried (MgSO4), filtered and concentrated to a brown, viscous oil. To remove the Boc-protecting group, the oil was dissolved in 1.94 L of methylene chloride and 388 mL TFA was added. The reaction was stirred overnight to facilitate Boc removal. The volatiles were removed in vacuo, EtOAc (1.9 L) and sufficient quantity of 1 or 6 N NaOH was added until the pH was 2-7. Then a sufficient quantity of 5% NaHCO3 was added to bring the pH to 8-9. The organic layer was separated and washed with 1×5% NaHCO3, dried (MgSO4), filtered an concentrated to a brown oil/liquid. The crude oil/liquid was azeodried twice with a sufficient quantity of toluene. At times the free base precipitated out resulting in a slurry. The residue was dissolved in 500 mL toluene and 1.6 L 1N HCl/ether solution was added, which resulted in the solids crashing out. Heat was applied until the homogenized/solids broke up. If necessary, 200 mL of EtOAc can be added to facilitate the break up. After cooling, the solid 44 was isolated by vacuum filtration.

Aufarbeitung

  1. temperaturecooled to 30° C.
  2. washrinse
  3. temperatureThe heterogeneous reaction mixture was heated to 100° C. overnight
  4. customby HPLC [Tret 41=17 min, Tret 43=20.5 min, Tret 44=17.6 min, monitored at 229 nm]
  5. customusually between 18-20 hours
  6. temperaturewas cooled to room temperature
  7. additionthe contents diluted with 1.94 L EtOAc
  8. additionTo this was added 1×1.94 L of 6N HCl
  9. filtrationboth layers were filtered through celite
  10. washThe celite wet cake was rinsed with 2×1.9 L EtOAc
  11. customThe layers were separated
  12. washthe organic layer washed with 1×1.9 L of brine
  13. dry with materialdried (MgSO4)
  14. filtrationfiltered
  15. concentrationconcentrated to a brown, viscous oil
  16. customTo remove the Boc-
  17. dissolutionthe oil was dissolved in 1.94 L of methylene chloride
  18. addition388 mL TFA was added
  19. customBoc removal
  20. customThe volatiles were removed in vacuo, EtOAc (1.9 L) and sufficient quantity of 1 or 6 N NaOH
  21. additionwas added until the pH was 2-7
  22. additionThen a sufficient quantity of 5% NaHCO3 was added
  23. customThe organic layer was separated
  24. washwashed with 1×5% NaHCO3
  25. dry with materialdried (MgSO4)
  26. filtrationfiltered
  27. concentrationan concentrated to a brown oil/liquid
  28. customAt times the free base precipitated
  29. customout resulting in a slurry
  30. customwhich resulted in the solids
  31. temperatureHeat
  32. temperatureAfter cooling

Quellen und Nachweise

ORD-Eintrag
ord-4ac91e74f2f34923aec7d6d5c9f1386e
Quelldatensatz
uspto-grants-2014_04
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08686157B2

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