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Pyridine → 3-(2,4-Difluorophenyl)-4-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,5-oxadiazole

HRID 1930049
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HRID 1930049 반응식
[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C:9](=O)[C:10]([C:12]1[CH:13]=[CH:14][C:15]2[N:16]([C:18]([CH:21]([CH3:23])[CH3:22])=[N:19][N:20]=2)[N:17]=1)=O.Cl.[NH2:26][OH:27].[N:28]1C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CC(OC(/N=N/C(OC(C)C)=O)=O)C>CCOC(C)=O.C1(C)C=CC=CC=1.CCO>[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C:9]1[C:10]([C:12]2[CH:13]=[CH:14][C:15]3[N:16]([C:18]([CH:21]([CH3:23])[CH3:22])=[N:19][N:20]=3)[N:17]=2)=[N:28][O:27][N:26]=1
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참가 물질

9

반응물 5

HCID 1049PyridineHCID 11776TriphenylphosphineHCID 443297Hydroxyamine hydrochlorideHCID 5363146Diisopropyl azodicarboxylateHCID 579298591-(2,4-Difluorophenyl)-2-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-dione

생성물 1

HCID 57929982
3-(2,4-Difluorophenyl)-4-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,2,5-oxadiazole
수율 20%

시약·촉매·용매 3

HCID 702Ethanol용매HCID 1140Toluene용매HCID 8857Ethyl Acetate용매2회

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온도
90 °C

실험 절차

A 50 mL round bottomed flask was charged with 1-(2,4-difluorophenyl)-2-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)ethane-1,2-dione (0.300 g, 0.908 mmol, Preparation #M.1), hydroxylamine hydrochloride (0.631 g, 9.08 mmol) and EtOH (5 mL). The resulting mixture was treated with pyridine (3.67 mL, 45.4 mmol) and was then heated to about 90° C. for about 7 h. The mixture was cooled to ambient temperature, diluted with EtOAc (10 mL), washed with 1N HCl (10 mL) and water (10 mL). The organics were separated, dried over MgSO4, filtered and concentrated in vacuo to afford a yellow residue. To the residue was added triphenylphosphine (0.328 g, 1.25 mmol) and toluene (5 mL). The mixture was cooled to about 0° C. and DIAD (0.243 mL, 1.25 mmol) was added to give a solution which was heated to about reflux for about 1 h. The solution was cooled to ambient temperature, diluted with EtOAc (10 mL) and washed with saturated aqueous NaHCO3 (10 mL). The organics were separated, dried over MgSO4, filtered and concentrated to dryness. The residue was purified by flash chromatography on silica gel with MeOH/DCM (0-5% gradient) followed by RP-HPLC (Table 1, Method n) to afford the title compound (0.056 g, 20%) as a yellow solid. LC/MS (Table 1, Method g) Rt=2.83 min; MS m/z 343 (M+H)+.

후처리

  1. temperatureThe mixture was cooled to ambient temperature
  2. washwashed with 1N HCl (10 mL) and water (10 mL)
  3. customThe organics were separated
  4. dry with materialdried over MgSO4
  5. filtrationfiltered
  6. concentrationconcentrated in vacuo
  7. customto afford a yellow residue
  8. temperatureThe mixture was cooled to about 0° C.
  9. customto give a solution which
  10. temperaturewas heated
  11. temperatureto about reflux for about 1 h
  12. temperatureThe solution was cooled to ambient temperature
  13. washwashed with saturated aqueous NaHCO3 (10 mL)
  14. customThe organics were separated
  15. dry with materialdried over MgSO4
  16. filtrationfiltered
  17. concentrationconcentrated to dryness
  18. customThe residue was purified by flash chromatography on silica gel with MeOH/DCM (0-5% gradient)

출처 및 근거

ORD 기록
ord-f0afa3de80864215ab0b94242daf33ea
출처 데이터셋
uspto-grants-2012_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08188083B2

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