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Tetrahydrofuran → HCID 178447657, Verbindung

HRID 1046586
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1046586
[C:1]([Si:5]([CH3:25])([CH3:24])[C:6]1[C:11]([F:12])=[C:10]([C:13]2[C:21]3[C:16](=[N:17][CH:18]=[CH:19][CH:20]=3)[NH:15][N:14]=2)[N:9]=[C:8](F)[C:7]=1[F:23])([CH3:4])([CH3:3])[CH3:2].[CH3:26][CH:27]([CH3:37])[C@:28]([CH:31]1[CH2:36][NH:35][CH2:34][CH2:33][NH:32]1)([OH:30])[CH3:29].C1COCC1.N1([Si:48]([CH3:51])([CH3:50])[CH3:49])C=CN=C1>CCOC(C)=O>[Si:5]([C:6]1[C:7]([F:23])=[C:8]([N:35]2[CH2:34][CH2:33][NH:32][C@H:31]([C@:28]([O:30][Si:48]([CH3:51])([CH3:50])[CH3:49])([CH:27]([CH3:37])[CH3:26])[CH3:29])[CH2:36]2)[N:9]=[C:10]([C:13]2[C:21]3[C:16](=[N:17][CH:18]=[CH:19][CH:20]=3)[NH:15][N:14]=2)[C:11]=1[F:12])([C:1]([CH3:4])([CH3:2])[CH3:3])([CH3:24])[CH3:25]
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

6

Edukt 4

HCID 8028TetrahydrofuranHCID 28925(Trimethylsilyl)imidazoleHCID 66797442(2R)-3-methyl-2-(piperazin-2-yl)butan-2-olHCID 178454989HCID 178454989, Verbindung

Produkt 1

HCID 178447657HCID 178447657, VerbindungAusbeute 378,5 %

Reagenzien, Katalysatoren, Lösungsmittel 1

HCID 8857
Ethyl Acetate
Lösungsmittel

Reaktionsbedingungen

Temperatur
95 °C

Versuchsvorschrift

A 500 ml glass pressure vessel was charged with tert-butyl-dimethyl-[2,3,5-trifluoro-6-(1H-pyrazolo[3,4-b]pyridin-3-yl)-4-pyridyl]silane (26.80 g, 73.53 mmol), (2R)-3-methyl-2-piperazin-2-yl-butan-2-ol (19 g, 110.3 mmol), THF (53 mL) and imidazol-1-yl-trimethyl-silane (51.57 g, 53.72 mL, 367.7 mmol). An identical experiment was run in parallel. The containers was sealed and the mixture was heated and stirred at 95° C. overnight. Lc/Ms after this time showed a mixture consisting of 73% of the desired (S,R)-diastereoisomer and 18% of the (R,R)-diastereoisomer. Both reaction mixtures were cooled, combined and diluted with EtOAc (500 ml). The solution was washed with saturated sodium bicarbonate (2×200 ml). The combined aqueous layers are extracted 3 times with ethyl acetate (200 ml). The combined organics were washed with brine (200 ml), dried over MgSO4, filtered and concentrated in vacuo to give 163.874 g of viscous brown oil. The diastereoisomers were separated on silica gel, eluting with 10-95% ethyl acetate in petroleum ether containing 2% triethylamine). This gave the required (S,R) -diastereoisomer as an orange foam (60.1 g, 69%); 1H NMR (CDCl3) 0.001 (9H, s), 0.32 (6H, s), 0.76-0.84 (9H, m), 1.11 (4H, m), 1.45 (4H, m), 1.72 (1H, m), 1.90 (1H, s), 2.61 (1H, m), 2.74 (2H, m), 2.97 (1H, m), 3.11 (1H, m), 3.64 (1H, m), 3.82 (1H, m), 3.96 (1H, m), 7.09 (1H, m), 8.48 (1H, m), 8.74 (1H, m), 11.31 (1H, brs); 19F NMR (decoupled) −113.45, −108.39; MS ES(+) 589.3 (M+1). The (R,R)-diastereoisomer was isolated as an orange foam (22%); 1H NMR (CDCl3) 0.001 (9H, s), 0.33 (6H, s), 0.72-0.88 (10H, m), 1.07 (3H, m), 1.45 (5H, m), 1.86 (1H, m), 2.54 (1H, m), 2.74 (2H, m), 2.94 (1H, m), 3.07 (1H, m), 3.63 (1H, m), 3.73 (1H, m), 3.96 (1H, m), 7.04 (1H, m), 8.46 (1H, m), 8.69 (1H, m), 11.35 (1H, brs); 19F NMR (decoupled) −113.78, −108.4; MS ES(+) 589.3 (M+1).

Aufarbeitung

  1. customThe containers was sealed
  2. temperaturethe mixture was heated
  3. customBoth reaction mixtures
  4. temperaturewere cooled
  5. washThe solution was washed with saturated sodium bicarbonate (2×200 ml)
  6. extractionThe combined aqueous layers are extracted 3 times with ethyl acetate (200 ml)
  7. washThe combined organics were washed with brine (200 ml)
  8. dry with materialdried over MgSO4
  9. filtrationfiltered
  10. concentrationconcentrated in vacuo

Quellen und Nachweise

ORD-Eintrag
ord-c042b5182ced46258195f2e04517698f
Quelldatensatz
uspto-grants-2013_10
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08569337B2

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