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2,6-Lutidine → 1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(2-fluoro-4-morpholinobenzyl)piperazine-1-carboxylate

HRID 2278179
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Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 2278179
Cl[C:2](Cl)([O:4]C(=O)OC(Cl)(Cl)Cl)Cl.[CH:13]([OH:22])([C:18]([F:21])([F:20])[F:19])[C:14]([F:17])([F:16])[F:15].N1C(C)=CC=CC=1C.[F:31][C:32]1[CH:33]=[C:34]([N:45]2[CH2:50][CH2:49][O:48][CH2:47][CH2:46]2)[CH:35]=[CH:36][C:37]=1[CH2:38][N:39]1[CH2:44][CH2:43][NH:42][CH2:41][CH2:40]1.ClC([O-])=O.C(=O)(O)[O-].[Na+]>ClCCl>[F:31][C:32]1[CH:33]=[C:34]([N:45]2[CH2:46][CH2:47][O:48][CH2:49][CH2:50]2)[CH:35]=[CH:36][C:37]=1[CH2:38][N:39]1[CH2:40][CH2:41][N:42]([C:2]([O:22][CH:13]([C:18]([F:21])([F:20])[F:19])[C:14]([F:17])([F:16])[F:15])=[O:4])[CH2:43][CH2:44]1
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

8

Edukt 6

HCID 79372,6-LutidineHCID 135291,1,1,3,3,3-Hexafluoro-2-propanolHCID 94429TriphosgeneHCID 516892Sodium BicarbonateHCID 21226386Carbonochloridate2×HCID 89677023HCID 89677023, Verbindung

Produkt 1

HCID 71656891
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-(2-fluoro-4-morpholinobenzyl)piperazine-1-carboxylate

Reagenzien, Katalysatoren, Lösungsmittel 1

HCID 6344DichloromethaneLösungsmittel2×

Reaktionsbedingungen

Temperatur
0 °C

Versuchsvorschrift

A 10 mL screw cap vial equipped with a magnetic stir bar was charged with triphosgene (22 mg, 0.233 mmol, 0.35 equiv) and dichloromethane (1 mL) under nitrogen and cooled to 0° C. 1,1,1,3,3,3-Hexafluoroisopropanol (29 uL, 0.23 mmol) was added via syringe over 1 min followed by addition of 2,6-lutidine, (52 uL, 0.44 mmol, 2.1 equiv) over 1 min. The latter addition is exothermic and the internal temperature was maintained below 5° C. during the addition. N,N-dimethylaminopyridine (2 mg, 0.1 equiv) was then added to the reaction mixture. The solution remained colorless and the ice bath was removed. The resulting clear solution was allowed to stir at room temperature for 1 h. A separate 10 mL vial, equipped with a magnetic stir bar, was charged with 4-(3-fluoro-4-(piperazin-1-ylmethyl)phenyl)morpholine (59.1 mg, 0.212 mmol) and dichloromethane (1 mL). The chloroformate solution was re-cooled to 0° C. and the amine solution was added to the chloroformate solution over 1 min via syringe. The amine-containing flask was rinsed with dichloromethane (0.25 mL) and the rinsing solution was added to the reaction flask. The ice bath was removed and the clear, colorless reaction was stirred at room temperature overnight. Saturated aqueous sodium bicarbonate (1 mL) was added and the layers were separated. The aqueous layer was washed with dichloromethane (1 mL). The organic layers were combined, concentrated and applied to a 40 g silica gel column to afford 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(2-fluoro-4-morpholinobenzyl)piperazine-1-carboxylate, 54 mg (58%). 1H NMR 400 MHz (CDCl3) δ 7.18 (t, J=8.5 Hz, 1H), 6.65 (dd, J=8.5, 2.2 Hz, 1H), 6.56 (dd, J=13.0, 2.2 Hz, 1H), 5.73 (hep, J=6.2 Hz, 1H), 3.88-3.81 (m, 4H), 3.53 (bs, 6H), 3.18-3.07 (m, 4H), 2.52-2.43 (m, 4H). LCMS (ESI, m/z): 194.1 (4-morpholino-2-fluorobenzyl cation).

Aufarbeitung

  1. customA 10 mL screw cap vial
  2. customequipped with a magnetic stir bar
  3. additionThe latter addition
  4. temperaturethe internal temperature was maintained below 5° C. during the addition
  5. customthe ice bath was removed
  6. customA separate 10 mL vial, equipped with a magnetic stir bar
  7. washwas rinsed with dichloromethane (0.25 mL)
  8. additionthe rinsing solution was added to the reaction flask
  9. customThe ice bath was removed
  10. customthe clear, colorless reaction
  11. stirringwas stirred at room temperature overnight
  12. customthe layers were separated
  13. washThe aqueous layer was washed with dichloromethane (1 mL)
  14. concentrationconcentrated

Quellen und Nachweise

ORD-Eintrag
ord-c854b55de6a546e0ba68c38012a24224
Quelldatensatz
uspto-grants-2015_09
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US09133148B2

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