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Trifluoroacetic acid → HCID 136348453, Verbindung

HRID 1748806
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1748806
C(O)(C(F)(F)F)=O.[Br:8][C:9]1[CH:14]=[CH:13][C:12]([CH:15]([C:20]2[C:21]([C:35]3[CH:40]=[CH:39][CH:38]=[CH:37][N:36]=3)=[N:22][N:23]([CH2:33][CH3:34])[C:24]=2[NH:25]C(=O)OC(C)(C)C)[CH2:16][CH2:17][CH:18]=O)=[CH:11][CH:10]=1.BrC1C=CC(C2CCC=NC3N(CC)N=C(C4C=CC=CN=4)C2=3)=CC=1.[Na]>O.C(#N)C.C(Cl)Cl>[Br:8][C:9]1[CH:14]=[CH:13][C:12]([CH:15]2[CH2:16][CH2:17][CH2:18][NH:25][C:24]3[N:23]([CH2:33][CH3:34])[N:22]=[C:21]([C:35]4[CH:40]=[CH:39][CH:38]=[CH:37][N:36]=4)[C:20]2=3)=[CH:11][CH:10]=1
KomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

8

Edukt 4

HCID 6422Trifluoroacetic acidHCID 5360545SodiumHCID 86724134HCID 86724134, VerbindungHCID 86724136HCID 86724136, Verbindung

Produkt 1

HCID 136348453HCID 136348453, VerbindungAusbeute 77 %

Reagenzien, Katalysatoren, Lösungsmittel 3

HCID 962
Water
Lösungsmittel
HCID 6342AcetonitrileLösungsmittel
HCID 6344DichloromethaneLösungsmittel

Versuchsvorschrift

TFA (0.800 mL) was added to a solution of tert-butyl (4-(1-(4-bromophenyl)-4-oxobutyl)-1-ethyl-3-(pyridin-2-yl)-1H-pyrazol-5-yl)carbamate (0.0400 g, 0.0780 mmol) and DCM (0.800 mL). After about 40 min, reaction monitor by LC-MS (Table 1, Method g) Rt=2.68 min; m/z 395 and 397 (M+H)+indicated conversion to 4-(4-bromophenyl)-1-ethyl-3-(pyridin-2-yl)-1,4,5,6-tetrahydropyrazolo[3,4-b]azepine. Sodium triacetoxyhydroborate (0.083 g, 0.390 mmol) was added in one portion. After about 45 min, the volatiles were removed under reduced pressure. THF (0.8 mL) and 2 M aqueous HCl (0.8 mL) were added. After about 15 min, saturated aqueous NaHCO3 (5 mL) was added. The solution was extracted with EtOAc (2×5 mL). The combined organics were dried over Na2SO4, filtered, and concentrated under reduced pressure. The residue was purified on silica gel (4 g) using a gradient of 50-100% EtOAc in heptane. The fractions containing product were combined and concentrated under reduced pressure to afford an ivory solid. Acetonitrile (0.5 mL) was added. The slurry was diluted with water (4 mL) then sonicated for about 2 min. The organic volatiles were removed under reduced pressure. The mixture was frozen then lyophilized to afford 4-(4-bromophenyl)-1-ethyl-3-(pyridin-2-yl)-1,4,5,6,7,8-hexahydropyrazolo[3,4-b]azepine (0.0239 g, 0.0600 mmol, 77%) as an ivory solid. LC-MS (Table 1, Method h) Rt=2.61 min; m/z 397 and 399 (M+H)+; 1H NMR (400 MHz, DMSO) δ 8.44-8.34 (m, 1H), 7.79-7.75 (m, 1H), 7.70-7.63 (m, 1H), 7.35 (d, J=8.4 Hz, 2H), 7.17-7.11 (m, 1H), 7.05 (d, J=8.4 Hz, 2H), 5.56-5.47 (m, 2H), 4.16-3.94 (m, 2H), 3.33-3.20 (m, 1H), 2.81-2.70 (m, 1H), 2.18-2.07 (m, 1H), 1.92-1.80 (m, 1H), 1.71-1.59 (m, 1H), 1.49-1.35 (m, 1H), 1.30 (t, J=7.1 Hz, 3H).

Aufarbeitung

  1. customreaction monitor by LC-MS (Table 1, Method g) Rt=2.68 min
  2. waitAfter about 45 min
  3. customthe volatiles were removed under reduced pressure
  4. additionTHF (0.8 mL) and 2 M aqueous HCl (0.8 mL) were added
  5. waitAfter about 15 min
  6. additionsaturated aqueous NaHCO3 (5 mL) was added
  7. extractionThe solution was extracted with EtOAc (2×5 mL)
  8. dry with materialThe combined organics were dried over Na2SO4
  9. filtrationfiltered
  10. concentrationconcentrated under reduced pressure
  11. customThe residue was purified on silica gel (4 g)
  12. additionThe fractions containing product
  13. concentrationconcentrated under reduced pressure
  14. customto afford an ivory solid
  15. customthen sonicated for about 2 min
  16. customThe organic volatiles were removed under reduced pressure
  17. temperatureThe mixture was frozen

Quellen und Nachweise

ORD-Eintrag
ord-b6cc480b2b1a40869fde09644d4a1d8e
Quelldatensatz
uspto-grants-2015_10
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US09150592B2

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