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5-Bromo-3-methylisothiazole → 3-Methoxy-6-((6-(3-methylisothiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline

HRID 40402
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 40402
Br[C:2]1[S:6][N:5]=[C:4]([CH3:7])[CH:3]=1.C([Mg]Cl)(C)C.I[C:14]1[CH:15]=[CH:16][C:17]2[N:18]([C:20]([CH2:23][C:24]3[CH:25]=[C:26]4[C:31](=[CH:32][CH:33]=3)[N:30]=[CH:29][C:28]([O:34][CH3:35])=[CH:27]4)=[N:21][N:22]=2)[N:19]=1.C1(P(C2C=CC=CC=2)C2C3OC4C(=CC=CC=4P(C4C=CC=CC=4)C4C=CC=CC=4)C(C)(C)C=3C=CC=2)C=CC=CC=1>C1COCC1.[Cl-].[Zn+2].[Cl-].[O-]S([O-])(=O)=O.[Zn+2].CC([O-])=O.CC([O-])=O.[Pd+2]>[CH3:35][O:34][C:28]1[CH:29]=[N:30][C:31]2[C:26]([CH:27]=1)=[CH:25][C:24]([CH2:23][C:20]1[N:18]3[N:19]=[C:14]([C:2]4[S:6][N:5]=[C:4]([CH3:7])[CH:3]=4)[CH:15]=[CH:16][C:17]3=[N:22][N:21]=1)=[CH:33][CH:32]=2
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

9

Edukt 4

HCID 6009595-Bromo-3-methylisothiazoleHCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)HCID 866302786-((6-Iodo-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-3-methoxyquinolineHCID 178418918HCID 178418918, Verbindung

Produkt 1

HCID 576910003-Methoxy-6-((6-(3-methylisothiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline
Ausbeute 1,6 %

Reagenzien, Katalysatoren, Lösungsmittel 4

HCID 24424Zinc SulfateKatalysator2×HCID 167845palladium(II) acetateKatalysatorHCID 3007855ZincchlorideKatalysatorHCID 8028TetrahydrofuranLösungsmittel4×

Reaktionsbedingungen

Temperatur
0 °C

Versuchsvorschrift

A flask charged with 5-bromo-3-methylisothiazole (0.049 g, 0.28 mmol) and 0.3 mL dry THF was cooled to 0° C., and isopropylmagnesium chloride (0.30 ml, 0.30 mmol) added dropwise over 5 minutes and the mixture stirred an additional 5 minutes before allowing to warm to rt. The mixture was stirred at rt 10 minutes and the mixture cannulated to a solution of zinc(II) chloride (0.30 ml, 0.30 mmol) [1M] and the slurry stirred 10 minutes. The zincate was treated with 6-((6-iodo-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)-3-methoxyquinoline (0.0890 g, 0.21 mmol), 1 mL dry THF, and a preformed solution of 4,5-bis(diphenylphosphino)-9,9-dimethyl-9H-xanthene (0.012 g, 0.021 mmol) and Pd(OAc)2 (0.0024 g, 0.011 mmol) dissolved in 1 mL dry THF. The flask was fitted with a reflux condenser and heated with a 90° C. oil bath for 24 h. The zincate portion of this procedure was repeated, added to the reaction mixture, and the mixture heated at 90° C. for 1 h. The mixture was allowed to cool to rt and loaded onto 10 g of SiO2 wet-packed with THF, and eluted with 200 mL THF. The eluents were concentrated in vacuo, and taken up in 5 mL EtOH. To the solution was added Si-sulfonic acid (1.5 g, 1.1 mmol) and the mixture stirred at room temperature for 24 h, and the solid collected. The solid was washed with EtOH (discarded), and then 2M NH3 in EtOH (5×5 mL). The ammoniacal eluents were concentrated and the residue purified by HPLC to afford 3-methoxy-6-((6-(3-methylisothiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline (0.0013 g, 1.6% yield).

Aufarbeitung

  1. temperatureto warm to rt
  2. stirringThe mixture was stirred at rt 10 minutes
  3. stirringthe slurry stirred 10 minutes
  4. customThe flask was fitted with a reflux condenser
  5. temperatureheated with a 90° C. oil bath for 24 h
  6. additionadded to the reaction mixture
  7. temperaturethe mixture heated at 90° C. for 1 h
  8. temperatureto cool to rt
  9. washeluted with 200 mL THF
  10. concentrationThe eluents were concentrated in vacuo
  11. stirringthe mixture stirred at room temperature for 24 h
  12. customthe solid collected
  13. washThe solid was washed with EtOH (discarded)
  14. concentrationThe ammoniacal eluents were concentrated
  15. customthe residue purified by HPLC

Quellen und Nachweise

ORD-Eintrag
ord-66d0fc65afb74f3aa314f35d143b0daa
Quelldatensatz
uspto-grants-2013_09
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08524900B2

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