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Acetic Acid → (S)-Methyl 2-(1,4-dibromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydroazepino[3,4-e]indazol-7-yl)acetate

HRID 132452
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HRID 132452 반응식
[Br:1][C:2]1[C:10]2[C:5](=[C:6]([Br:24])[CH:7]=[C:8]([CH2:13][C@@H:14]([CH2:19][C:20]([O:22][CH3:23])=[O:21])[C:15]([O:17]C)=O)[C:9]=2[CH2:11]O)[NH:4][N:3]=1.S(Cl)(Cl)=O.C(=O)([O-])[O-].[K+].[K+].[F:35][C:36]([F:40])([F:39])[CH2:37][NH2:38].C(O)(=O)C>C(#N)C.C(OCC)(=O)C>[Br:1][C:2]1[C:10]2[C:9]3[CH2:11][N:38]([CH2:37][C:36]([F:40])([F:39])[F:35])[C:15](=[O:17])[C@H:14]([CH2:19][C:20]([O:22][CH3:23])=[O:21])[CH2:13][C:8]=3[CH:7]=[C:6]([Br:24])[C:5]=2[NH:4][N:3]=1
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참가 물질

8

반응물 5

HCID 176Acetic AcidHCID 9773Ethanamine, 2,2,2-trifluoro-HCID 11430Potassium CarbonateHCID 24386Thionyl ChlorideHCID 178500724(S)-dimethyl 2-((3,7-dibromo-4-(hydroxymethyl)-1H-indazol-5-yl)methyl)succinate

생성물 1

HCID 178500646
(S)-Methyl 2-(1,4-dibromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydroazepino[3,4-e]indazol-7-yl)acetate
수율 45%

시약·촉매·용매 2

HCID 6342Acetonitrile용매HCID 8857Ethyl Acetate용매

실험 절차

(S)-Dimethyl 2-((3,7-dibromo-4-(hydroxymethyl)-1H-indazol-5-yl)methyl)succinate (460 mg, 0.991 mmol) was dissolved in thionyl chloride (2.0 M. in dichloromethane) (496 μl, 0.992 mmol). Reaction stirred at room temperature for 4 hours. Mixture was concentrated by roto-vap. Residue was dissolved in ethyl acetate. Material was washed twice with aqueous sodium bicarbonate and the aqueous phase was discarded. Organics were dried MgSO4, filtered and then concentrated to dryness. Residue (415 mg, 0.860 mmol) was dissolved in acetonitrile (15 mL). Potassium carbonate (165 mg, 1.194 mmol) was added to the mixture followed by 2,2,2-trifluoroethylamine (350 μl, 4.40 mmol). Mixture was warmed to reflux and held with stirring for 30 minutes. Mixture was cooled to room temperature. Mixture was filtered over celite. Filtrate was concentrated by roto-vap. Residue was dissolved in toluene (17 mL). Acetic acid (200 μl, 3.49 mmol) was added to the mixture. Reaction was warmed to reflux and held with stirring for 16 hours. Mixture was cooled to room temperature and then diluted with ethyl acetate. Mixture was washed with aqueous sodium bicarbonate and the aqueous phase was discarded. Organics were dried MgSO4, filtered and then concentrated to dryness. Silica gel chromatography eluting ethyl acetate-hexanes afforded the title compound as white solid in 45% yield. MS (M−H)−=512.1, 510.1, 514.1.

후처리

  1. customReaction
  2. concentrationMixture was concentrated by roto-vap
  3. dissolutionResidue was dissolved in ethyl acetate
  4. washMaterial was washed twice with aqueous sodium bicarbonate
  5. filtrationfiltered
  6. concentrationconcentrated to dryness
  7. temperatureMixture was warmed
  8. temperatureto reflux
  9. stirringwith stirring for 30 minutes
  10. temperatureMixture was cooled to room temperature
  11. filtrationMixture was filtered over celite
  12. concentrationFiltrate was concentrated by roto-vap
  13. dissolutionResidue was dissolved in toluene (17 mL)
  14. customReaction
  15. temperaturewas warmed
  16. temperatureto reflux
  17. stirringwith stirring for 16 hours
  18. temperatureMixture was cooled to room temperature
  19. washMixture was washed with aqueous sodium bicarbonate
  20. filtrationfiltered
  21. concentrationconcentrated to dryness
  22. washSilica gel chromatography eluting ethyl acetate-hexanes

출처 및 근거

ORD 기록
ord-75e3a59c41ea4a1494b93999bd90d92f
출처 데이터셋
uspto-grants-2008_06
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07384931B2

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