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Acetic Acid → HCID 178523096, Verbindung

HRID 245677
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Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 245677
Cl.[F:2][C:3]1([F:7])[CH2:6][NH:5][CH2:4]1.[Cl:8][C:9]1[C:10]([CH2:15][NH:16][C:17]([CH:19]2[CH2:24][CH2:23][C:22](=O)[CH2:21][CH2:20]2)=[O:18])=[N:11][CH:12]=[CH:13][N:14]=1.C(O)(=O)C.C([BH3-])#N.[Na+]>ClCCl.CO>[Cl:8][C:9]1[C:10]([CH2:15][NH:16][C:17]([C@H:19]2[CH2:24][CH2:23][C@H:22]([N:5]3[CH2:6][C:3]([F:7])([F:2])[CH2:4]3)[CH2:21][CH2:20]2)=[O:18])=[N:11][CH:12]=[CH:13][N:14]=1.[Cl:8][C:9]1[C:10]([CH2:15][NH:16][C:17]([C@H:19]2[CH2:24][CH2:23][C@@H:22]([N:5]3[CH2:6][C:3]([F:7])([F:2])[CH2:4]3)[CH2:21][CH2:20]2)=[O:18])=[N:11][CH:12]=[CH:13][N:14]=1
KomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

7

Edukt 4

HCID 176Acetic AcidHCID 27582473,3-Difluoroazetidine hydrochlorideHCID 5003444Sodium cyanoborohydrideHCID 86674630N-((3-chloropyrazin-2-yl)methyl)-4-oxocyclohexanecarboxamide

Produkt 2

HCID 178523096HCID 178523096, VerbindungHCID 178523097
HCID 178523097, Verbindung

Reagenzien, Katalysatoren, Lösungsmittel 1

HCID 21226129Dichloromethane methanolLösungsmittel2×

Versuchsvorschrift

3,3-Difluoroazetidine hydrochloride (5.60 mmol, 0.726 g) was dissolved in dichloromethane/methanol (20 mL; 1/1) and 15 g Si-Carbonate (Silicycle, Loading 0.7 mmol/g) was added. After 20 minutes this slurry was put on a column with 7 g of Si-Carbonate (Silicycle, Loading 0.7 mmol/g) and eluated with dichloromethane/methanol (40 mL; 1/1). The solution was concentrated (900 mbar, bath 45 deg) to a volume of 30 mL. To this solution N-((3-chloropyrazin-2-yl)methyl)-4-oxocyclohexanecarboxamide (3.74 mmol, 1 g), acetic acid (0.1 mL) and sodium cyanoborohydride (7.47 mmol, 0.469 g) were added and the reaction mixture stirred at room temperature. After 3 days the reaction mixture was concentrated, dichloromethane added and washed with aqueous sodium hydrogencarbonate and water. Both aqueous layers were extracted four times with dichloromethane. The combined organic extracts were dried (sodium sulfate) and concentrated in vacuo. Purification by column chromatography (silica gel, gradient heptanes/ethyl acetate 2/1 to ethyl acetate) yielded (trans)-N-((3-chloropyrazin-2-yl)methyl)-4-(3,3-difluoroazetidin-1-yl)cyclohexanecarboxamide (0.47 g) and (cis)-N-((3-chloropyrazin-2-yl)methyl)-4-(3,3-difluoroazetidin-1-yl)cyclohexanecarboxamide (0.49 g).

Aufarbeitung

  1. concentrationThe solution was concentrated (900 mbar, bath 45 deg) to a volume of 30 mL
  2. concentrationAfter 3 days the reaction mixture was concentrated
  3. additiondichloromethane added
  4. washwashed with aqueous sodium hydrogencarbonate and water
  5. extractionBoth aqueous layers were extracted four times with dichloromethane
  6. dry with materialThe combined organic extracts were dried (sodium sulfate)
  7. concentrationconcentrated in vacuo
  8. customPurification by column chromatography (silica gel, gradient heptanes/ethyl acetate 2/1 to ethyl acetate)

Quellen und Nachweise

ORD-Eintrag
ord-f401fdde1e5f4548b64e7f7325fa3c63
Quelldatensatz
uspto-grants-2014_02
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08658794B2

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