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Triethylamine → Ivacaftor

HRID 407134
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Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 407134
[O:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[NH:5][CH:4]=[C:3]1[C:12]([OH:14])=O.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(CC)CC.[NH2:46][C:47]1[C:48]([C:58]([CH3:61])([CH3:60])[CH3:59])=[CH:49][C:50]([C:54]([CH3:57])([CH3:56])[CH3:55])=[C:51]([OH:53])[CH:52]=1>CN(C=O)C.CCOCC.CCO>[CH3:61][C:58]([C:48]1[CH:49]=[C:50]([C:54]([CH3:57])([CH3:56])[CH3:55])[C:51]([OH:53])=[CH:52][C:47]=1[NH:46][C:12]([C:3]1[C:2](=[O:1])[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[NH:5][CH:4]=1)=[O:14])([CH3:59])[CH3:60]
KomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

8

Edukt 4

HCID 8471TriethylamineHCID 2208754-Quinolone-3-carboxylic acidHCID 2733084Methanaminium, N-((1H-benzotriazol-1-yloxy)(dimethylamino)methylene)-N-methyl-, hexafluorophosphate(1-) (1:1)HCID 441762265-Amino-2,4-di-tert-butylphenol

Produkt 1

HCID 16220172IvacaftorAusbeute 52 %

Reagenzien, Katalysatoren, Lösungsmittel

3
HCID 702EthanolLösungsmittelHCID 3283Diethyl EtherLösungsmittelHCID 6228DimethylformamideLösungsmittel

Versuchsvorschrift

To a suspension of 4-oxo-1,4-dihydroquinolin-3-carboxylic acid (35.5 g, 188 mmol) and HBTU (85.7 g, 226 mmol) in DMF (280 mL) was added Et3N (63.0 mL, 451 mmol) at ambient temperature. The mixture became homogeneous and was allowed to stir for 10 min before 5-amino-2,4-di-tert-butyl-phenol (50.0 g, 226 mmol) was added in small portions. The mixture was allowed to stir overnight at ambient temperature. The mixture became heterogeneous over the course of the reaction. After all of the acid was consumed (LC-MS analysis, MH+190, 1.71 min), the solvent was removed in vacuo. EtOH was added to the orange solid material to produce a slurry. The mixture was stirred on a rotovap (bath temperature 65° C.) for 15 min without placing the system under vacuum. The mixture was filtered and the captured solid was washed with hexanes to provide a white solid that was the EtOH crystalate. Et2O was added to the material obtained above until a slurry was formed. The mixture was stirred on a rotovapor (bath temperature 25° C.) for 15 min without placing the system under vacuum. The mixture was filtered and the solid captured. This procedure was performed a total of five times. The solid obtained after the fifth precipitation was placed under vacuum overnight to provide 8 N-[2,4-bis(1,1-dimethylethyl)-5-hydroxyphenyl]-1,4-dihydro-4-oxoquinoline-3-carboxamide as a white powdery solid (38 g, 52%).

Aufarbeitung

  1. additionwas added in small portions
  2. customThe mixture became heterogeneous over the course of the reaction
  3. customAfter all of the acid was consumed (LC-MS analysis, MH+190, 1.71 min)
  4. customthe solvent was removed in vacuo
  5. additionEtOH was added to the orange solid material
  6. customto produce a slurry
  7. stirringThe mixture was stirred on a rotovap (bath temperature 65° C.) for 15 min
  8. filtrationThe mixture was filtered
  9. washthe captured solid was washed with hexanes
  10. customto provide a white solid
  11. customobtained above until a slurry
  12. customwas formed
  13. stirringThe mixture was stirred on a rotovapor (bath temperature 25° C.) for 15 min
  14. filtrationThe mixture was filtered
  15. customThe solid obtained
  16. customafter the fifth precipitation
  17. customwas placed under vacuum overnight

Quellen und Nachweise

ORD-Eintrag
ord-04bc8aafd746454dbf02be8f2d22c71e
Quelldatensatz
uspto-grants-2014_06
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08754224B2

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