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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 2176702
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HRID 2176702 반응식
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
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참가 물질

9

반응물 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, 화합물

생성물 1

HCID 576910003-Methoxy-6-((6-(3-methylisothiazol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl)quinoline
수율 1.6%

시약·촉매·용매 4

HCID 24424Zinc Sulfate촉매2회HCID 167845palladium(II) acetate촉매HCID 3007855Zincchloride촉매HCID 8028Tetrahydrofuran용매4회

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온도
0 °C

실험 절차

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).

후처리

  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

출처 및 근거

ORD 기록
ord-be03b66797ac49d29cc44e39be2124e5
출처 데이터셋
uspto-grants-2015_06
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09066954B2

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