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1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide → HCID 178523895, 화합물

HRID 1777000
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HRID 1777000 반응식
[Cl:1][C:2]1[CH:21]=[CH:20][C:5]([C:6]([NH:8][C:9](=S)[NH:10][C:11]2[CH:16]=[C:15]([F:17])[CH:14]=[C:13]([Cl:18])[CH:12]=2)=[O:7])=[CH:4][CH:3]=1.[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>CC(OC)(C)C.[Cl-].[Na+]>[Cl:1][C:2]1[CH:21]=[CH:20][C:5]([C:6]([N:8]=[C:9]([NH:10][C:11]2[CH:16]=[C:15]([F:17])[CH:14]=[C:13]([Cl:18])[CH:12]=2)[NH:29][C:26]2[CH:25]=[C:24]([C:23]([F:31])([F:30])[F:22])[NH:28][N:27]=2)=[O:7])=[CH:4][CH:3]=1
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참가 물질

6

반응물 3

HCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 196233053-(trifluoromethyl)-1H-pyrazol-5-amineHCID 1181395184-Chloro-N-((3-Chloro-5-Fluorophenyl)Carbamothioyl)Benzamide

생성물 1

HCID 178523895HCID 178523895, 화합물수율 57%

시약·촉매·용매 2

HCID 5234Sodium Chloride용매
HCID 15413
tert-Butyl methyl ether
용매

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온도
50 °C

실험 절차

A suspension of 4-chloro-N-((3-chloro-5-fluorophenyl)carbamothioyl)benzamide (20.5 g, 59.7 mmol) in TBME (500 mL) was heated to 50° C. 5-(Trifluoromethyl)-1H-pyrazol-3-amine (10.8 g, 71.7 mmol, 1.20 equiv) and N-(3-dimethylaminopropyl)-N′-ethylcarbodiimide (EDC) (17.6 g, 89.6 mmol, 1.50 equiv) were added. The resulting reaction mixture was stirred at 40° C. for 3 hr and then diluted with a saturated aqueous sodium chloride solution (0.5 L). The organic layer of the resulting mixture was isolated, dried (Na2SO4), filtered, and concentrated. The resulting residue was diluted with EtOAc (20 mL), and this mixture was warmed to 50° C., then diluted with heptane (20 mL). Next, the heat source was removed and the mixture was allowed to cool to room temperature, then an ice/water bath was applied to the reaction vessel to affect precipitation. The resulting solids were collected by filtration, rinsed with EtOAc/heptane (1/1 mixture by volume, 20 mL) and air dried at room temperature. Then, the solids were dissolved in EtOH (80 mL) and the resulting mixture warmed to 40° C. EtOH/water (1/1 mixture by volume, 80 mL) was added to the mixture slowly over 40 minutes. Then, the heat source was removed from the reaction vessel and the reaction mixture was allowed to stir at room temperature for 2 days. Then, the reaction mixture was filtered, collected solids were rinsed with EtOH/water (1/1 mixture by volume, 15 mL), and dried (60° C./10 Torr) to afford the title compound (15.2. g, 57% yield). 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), 7.90 (d, 2H, J=8.4), 7.72 (d, 1H, J=11.5), 7.63 (m, 3H), 7.07 (d, 1H, J=8.5), 6.00 (s, 1H). HPLC: 98.6% purity at 26.02 min.

후처리

  1. customThe resulting reaction mixture
  2. customThe organic layer of the resulting mixture was isolated
  3. dry with materialdried (Na2SO4)
  4. filtrationfiltered
  5. concentrationconcentrated
  6. additionThe resulting residue was diluted with EtOAc (20 mL)
  7. temperaturethis mixture was warmed to 50° C.
  8. additiondiluted with heptane (20 mL)
  9. customNext, the heat source was removed
  10. temperatureto cool to room temperature
  11. customan ice/water bath was applied to the reaction vessel
  12. customprecipitation
  13. filtrationThe resulting solids were collected by filtration
  14. washrinsed with EtOAc/heptane (1/1 mixture by volume, 20 mL) and air
  15. customdried at room temperature
  16. dissolutionThen, the solids were dissolved in EtOH (80 mL)
  17. temperaturethe resulting mixture warmed to 40° C
  18. additionEtOH/water (1/1 mixture by volume, 80 mL) was added to the mixture slowly over 40 minutes
  19. customThen, the heat source was removed from the reaction vessel
  20. stirringto stir at room temperature for 2 days
  21. filtrationThen, the reaction mixture was filtered
  22. customcollected solids
  23. washwere rinsed with EtOH/water (1/1 mixture by volume, 15 mL)
  24. customdried (60° C./10 Torr)

출처 및 근거

ORD 기록
ord-043a7b31173042b1a058da6224056251
출처 데이터셋
uspto-grants-2016_02
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09266839B2

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