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Hydrochloric Acid → 2-Chloro-N-cyclopropyl-4-[(1E)-3-({2,2-difluoro-1-[3-(trifluoromethyl)phenyl]propyl}amino)-3-oxoprop-1-en-1-yl]benzamide

HRID 339128
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HRID 339128 반응식
[F:1][C:2]([F:16])([CH3:15])[C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([C:11]([F:14])([F:13])[F:12])[CH:6]=1)=O.Cl.NO.C([O-])(=O)C.[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-].[Cl-].[NH4+].[Cl:33][C:34]1[CH:35]=[C:36](/[CH:46]=[CH:47]/[C:48]([OH:50])=O)[CH:37]=[CH:38][C:39]=1[C:40](=[O:45])[NH:41][CH:42]1[CH2:44][CH2:43]1.O.[Cl-].COC1N=C(OC)N=C([N+]2(C)CCOCC2)[N:56]=1.Cl>C(O)C.[OH-].[Na+].O>[Cl:33][C:34]1[CH:35]=[C:36](/[CH:46]=[CH:47]/[C:48]([NH:56][CH:3]([C:5]2[CH:10]=[CH:9][CH:8]=[C:7]([C:11]([F:14])([F:13])[F:12])[CH:6]=2)[C:2]([F:16])([F:1])[CH3:15])=[O:50])[CH:37]=[CH:38][C:39]=1[C:40]([NH:41][CH:42]1[CH2:44][CH2:43]1)=[O:45]
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참가 물질

12

반응물 8

HCID 313Hydrochloric AcidHCID 25517Ammonium ChlorideHCID 443297Hydroxyamine hydrochlorideHCID 517045Sodium AcetateHCID 21226445Aluminium lithium hydrideHCID 231494114-(4,6-Dimethoxy[1.3.5]triazin-2-yl)-4-methylmorpholinium chloride hydrate
HCID 58247978
(2E)-3-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]acrylic acid
HCID 582479962,2-Difluoro-1-[3-(trifluoromethyl)phenyl]-1-propanone

생성물 1

HCID 582479862-Chloro-N-cyclopropyl-4-[(1E)-3-({2,2-difluoro-1-[3-(trifluoromethyl)phenyl]propyl}amino)-3-oxoprop-1-en-1-yl]benzamide

시약·촉매·용매 3

HCID 702Ethanol용매HCID 962Water용매HCID 14798Sodium Hydroxide용매

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온도
75 °C

실험 절차

A solution of 2,2-difluoro-1-[3-(trifluoromethyl)phenyl]propan-1-one (1.19 g, 4.99 mmol) in ethanol (15 ml) was admixed with water (1.5 ml), hydroxylamine hydrochloride (695 mg, 10.0 mmol) and sodium acetate (922 mg, 11.2 mmol) and stirred at 75° C. for 21 h. The mixture, having been cooled to room temperature, was concentrated under reduced pressure, taken up in hydrochloric acid (1M) and extracted with ethyl acetate. The combined organic phases were dried over sodium sulphate and concentrated under reduced pressure. The remaining solid was dissolved in tetrahydrofuran (15 ml) and cooled to 0° C. under argon. Then lithium aluminium hydride (362 mg, 9.08 mmol) was added, and the mixture was first warmed up to room temperature and then heated under reflux for 2 h. Then the reaction mixture was cooled to 0° C. and first admixed with saturated ammonium chloride solution, diluted with sodium hydroxide solution (1 M) and extracted with ethyl acetate. The organic phase was dried over sodium sulphate, filtered and concentrated to dryness under reduced pressure. The residue was dissolved in N,N-dimethylformamide (7.5 ml) and admixed successively with (2E)-3-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]acrylic acid (250 mg, 0.94 mmol) and 4-(4,6-dimethoxy[1.3.5]triazin-2-yl)-4-methylmorpholinium chloride hydrate (270 mg, 0.97 mmol) and stirred at room temperature overnight. The reaction solution was admixed with hydrochloric acid (1 M) and extracted with ethyl acetate. The organic phase was washed with saturated sodium hydrogencarbonate solution and saturated sodium chloride solution, dried over sodium sulphate, filtered and concentrated to dryness under reduced pressure. The residue was chromatographed on a preparative HPLC with water/acetonitrile as the eluent (gradient=43 min from 10% acetonitrile in water to 100% acetonitrile).

후처리

  1. temperatureThe mixture, having been cooled to room temperature
  2. concentrationwas concentrated under reduced pressure
  3. extractionextracted with ethyl acetate
  4. dry with materialThe combined organic phases were dried over sodium sulphate
  5. concentrationconcentrated under reduced pressure
  6. dissolutionThe remaining solid was dissolved in tetrahydrofuran (15 ml)
  7. temperaturecooled to 0° C. under argon
  8. temperaturethe mixture was first warmed up to room temperature
  9. temperatureheated
  10. temperatureunder reflux for 2 h
  11. temperatureThen the reaction mixture was cooled to 0° C.
  12. extractionextracted with ethyl acetate
  13. dry with materialThe organic phase was dried over sodium sulphate
  14. filtrationfiltered
  15. concentrationconcentrated to dryness under reduced pressure
  16. dissolutionThe residue was dissolved in N,N-dimethylformamide (7.5 ml)
  17. stirringstirred at room temperature overnight
  18. extractionextracted with ethyl acetate
  19. washThe organic phase was washed with saturated sodium hydrogencarbonate solution and saturated sodium chloride solution
  20. dry with materialdried over sodium sulphate
  21. filtrationfiltered
  22. concentrationconcentrated to dryness under reduced pressure
  23. customThe residue was chromatographed on a preparative HPLC with water/acetonitrile as the eluent (gradient=43 min from 10% acetonitrile in water to 100% acetonitrile)

출처 및 근거

ORD 기록
ord-cbb493421e7b4743b17bd1766d88ad40
출처 데이터셋
uspto-grants-2014_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08889878B2

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