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1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide → HCID 178460521, 화합물

HRID 1776996
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HRID 1776996 반응식
[Cl:1][C:2]1[CH:3]=[C:4]([CH:19]=[CH:20][CH:21]=1)[C:5]([NH:7][C:8](=S)[NH:9][C:10]1[CH:15]=[C:14]([F:16])[CH:13]=[C:12]([Cl:17])[CH:11]=1)=[O:6].[F:22][C:23]([F:31])([F:30])[C:24]1[NH:28][N:27]=[C:26]([NH2:29])[CH:25]=1.CN(C)CCCN=C=NCC>COC(C)(C)C.CCOC(C)=O.O>[CH3:23][C:24]([CH3:25])=[O:6].[Cl:1][C:2]1[CH:3]=[C:4]([CH:19]=[CH:20][CH:21]=1)[C:5]([N:7]=[C:8]([NH:9][C:10]1[CH:15]=[C:14]([F:16])[CH:13]=[C:12]([Cl:17])[CH:11]=1)[NH:29][C:26]1[CH:25]=[C:24]([C:23]([F:31])([F:30])[F:22])[NH:28][N:27]=1)=[O:6]
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참가 물질

7

반응물 3

HCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 196233053-(trifluoromethyl)-1H-pyrazol-5-amineHCID 1181396093-Chloro-N-((3-Chloro-5-Fluorophenyl)Carbamothioyl)Benzamide

생성물 1

HCID 178460521HCID 178460521, 화합물수율 44.2%

시약·촉매·용매 3

HCID 962Water용매
HCID 8857
Ethyl Acetate
용매
HCID 15413tert-Butyl methyl ether용매

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온도
50 °C

실험 절차

A suspension of 3-chloro-N-((3-chloro-5-fluorophenyl)carbamothioyl)benzamide (75 g, 219 mmol) in tert-butyl methyl ether (TBME) (1.1 L) was heated to 50° C. Next, 5-(trifluoromethyl)-1H-pyrazol-3-amine (39.6 g, 262 mmol, 1.20 equiv) and N-(3-dimethylaminopropyl)-N′-ethylcarbodiimide (EDC) (64.2 g, 328 mmol, 1.50 equiv) were added. The resulting reaction mixture was stirred at 50° C. for 1 hour and diluted with EtOAc (1.0 L) and water (1.0 L). The organic extract was washed with a saturated, aqueous sodium chloride solution (0.5 L), dried (Na2SO4), filtered, and concentrated. The resulting residue was diluted with EtOAc (300 mL) and this mixture was warmed to 50° C., then filtered through Celite. Next, the filtrate was concentrated to approximately 75 mL and slowly diluted with hexanes (750 mL). The resulting mixture was stirred at room temperature for 1 hour and filtered. The resulting solid was heated in acetone (100 mL), filtered, diluted with hexanes (100 mL), and the resulting mixture was heated until a clear solution developed. Next, the mixture was further diluted with hexanes (300 mL) and stirred at room temperature overnight. The resulting solids were collected by filtration, rinsed with hexanes (100 mL) and dried in vacuo at room temperature to afford (25.1 g, 25% yield) of crystalline 3-chloro-N-(((3-chloro-5-fluorophenyl)amino)((5-(trifluoromethyl)-1H-pyrazol-3-yl)amino)methylene)benzamide acetone solvate. 1H NMR analysis indicates that the molar ratio of 3-chloro-N-(((3-chloro-5-fluorophenyl)amino)((5-(trifluoromethyl)-1H-pyrazol-3-yl)amino)methylene)benzamide to acetone is 3 to 2. 1H NMR (DMSO-d6) of the title compound: δ 13.3 (s, 1H), 10.7 (s, 1H), 10.0 (s, 1H), 7.90 (s, 1H), 7.82 (d, 1H, J=7.6), 7.69 (d, 1H, J=8.4), 7.58 (m, 2H), 7.07 (d, 1H, J=8.4), 6.03 (s, 1H), 2.05 (s, 4H, Acetone). HPLC: 97.6% purity at 26.08 min.

후처리

  1. customThe resulting reaction mixture
  2. extractionThe organic extract
  3. washwas washed with a saturated, aqueous sodium chloride solution (0.5 L)
  4. dry with materialdried (Na2SO4)
  5. filtrationfiltered
  6. concentrationconcentrated
  7. additionThe resulting residue was diluted with EtOAc (300 mL)
  8. temperaturethis mixture was warmed to 50° C.
  9. filtrationfiltered through Celite
  10. concentrationNext, the filtrate was concentrated to approximately 75 mL
  11. additionslowly diluted with hexanes (750 mL)
  12. stirringThe resulting mixture was stirred at room temperature for 1 hour
  13. filtrationfiltered
  14. temperatureThe resulting solid was heated in acetone (100 mL)
  15. filtrationfiltered
  16. additiondiluted with hexanes (100 mL)
  17. temperaturethe resulting mixture was heated until a clear solution
  18. additionNext, the mixture was further diluted with hexanes (300 mL)
  19. stirringstirred at room temperature overnight
  20. filtrationThe resulting solids were collected by filtration
  21. washrinsed with hexanes (100 mL)
  22. customdried in vacuo at room temperature

출처 및 근거

ORD 기록
ord-90dca95ae553407c8326fe3c724b980c
출처 데이터셋
uspto-grants-2016_02
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09266839B2

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