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Hydrochloric Acid → Ethyl 7-(4-propoxyethoxyphenyl)-2,3-dihydro-1-benzothiepine-4-carboxylate

HRID 413601
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HRID 413601 반응식
F[C:2]1[CH:9]=[CH:8][C:7]([C:10]2[CH:15]=[CH:14][C:13]([O:16][CH2:17][CH2:18][O:19][CH2:20][CH2:21][CH3:22])=[CH:12][CH:11]=2)=[CH:6][C:3]=1[CH:4]=O.C1CCN2C(=NCCC2)CC1.[SH:34][CH2:35][CH2:36][CH2:37][C:38]([O:40][CH2:41][CH3:42])=[O:39].C(=O)(OCC)OCC.[O-]CC.[Na+].Cl>CN(C)C=O.C(O)C>[CH2:20]([O:19][CH2:18][CH2:17][O:16][C:13]1[CH:14]=[CH:15][C:10]([C:7]2[CH:8]=[CH:9][C:2]3[S:34][CH2:35][CH2:36][C:37]([C:38]([O:40][CH2:41][CH3:42])=[O:39])=[CH:4][C:3]=3[CH:6]=2)=[CH:11][CH:12]=1)[CH2:21][CH3:22]
참가 물질반응 조건실험 절차후처리출처 및 근거반응 노트

참가 물질

9

반응물 6

HCID 313Hydrochloric AcidHCID 7766Diethyl CarbonateHCID 811841,8-Diazabicyclo(5.4.0)undec-7-eneHCID 271824Ethyl 4-sulfanylbutanoateHCID 2723922Sodium ethoxideHCID 881190632-Fluoro-5-(4-propoxyethoxyphenyl)benzaldehyde

생성물 1

HCID 70034579
Ethyl 7-(4-propoxyethoxyphenyl)-2,3-dihydro-1-benzothiepine-4-carboxylate
수율 57%

시약·촉매·용매 2

HCID 702Ethanol용매HCID 6228Dimethylformamide용매

반응 조건

온도
10 °C

실험 절차

Under a nitrogen flow, 533.2 g of crude 2-fluoro-5-(4-propoxyethoxyphenyl)benzaldehyde was dissolved in 894 ml of N,N-dimethylformamide and cooled to 10° C. or lower 1,8-Diazabicyclo[5.4.0]-7-undecene (450 g, 2.956 mol) was added while keeping the mixture at 0-10° C. After dropping ethyl 4-mercaptobutyrate (438 g, 2.956 mol) slowly, the mixture was heated to 20° C. and then stirred at 20-30° C. for 1 hour. At 20-30° C., 8940 ml of diethyl carbonate was added and subsequently a solution of 20% sodium ethoxide (2012 g and 5.912 mol) in ethanol was dropped. The mixture was stirring at 20-30° C. for 3 hours and then cooled to 5° C. After adding 4.35 L of a 2N hydrochloric acid while maintaining the temperature at 10° C. or lower, phase separation was conducted and the water layer was extracted with 3.75 L of ethyl-acetate. The organic layers were combined and washed with 4 L of water, 4 L of a 5% aqueous sodium hydrogencarbonate solution, and 4 L of a 5% brine. Activated carbon Shirasagi A (45 g) and then tri-n-butyl phosphine (51 ml) were added. The mixture was stirred at room temperature for 20 minutes and then filtered. The residue was washed with 1.2 L of ethyl acetate. The filtrate was concentrated under vacuum, 1.2 L of isopropanol was added and then vacuum concentration was conducted (twice). After addition of 1.2 L of isopropyl ether and vacuum concentration, 900 ml of isopropyl ether was added to the oily matter obtained. Crystals formed during stirring at room temperature were dissolved by heating under reflux. After cooling and stirring for 2.5 hours and stirring for 2 hours while cooling in ice, the mixture was filtered and the residue was washed with 900 ml of ice-cooled isopropyl ether. Through vacuum drying (40° C.), 344.8 g (Yield from 5-bromo-2-fluorobenzaldehyde: 57%) of ethyl 7-(4-propoxyethoxyphenyl)-2,3-dihydro-1-benzothiepine-4-carboxylate was obtained as pale yellow crystals.

후처리

  1. customat 0-10° C
  2. temperaturethe mixture was heated to 20° C.
  3. stirringThe mixture was stirring at 20-30° C. for 3 hours
  4. temperaturecooled to 5° C
  5. temperaturewhile maintaining the temperature at 10° C.
  6. customlower, phase separation
  7. extractionthe water layer was extracted with 3.75 L of ethyl-acetate
  8. washwashed with 4 L of water, 4 L of a 5% aqueous sodium hydrogencarbonate solution, and 4 L of a 5% brine
  9. additionActivated carbon Shirasagi A (45 g) and then tri-n-butyl phosphine (51 ml) were added
  10. stirringThe mixture was stirred at room temperature for 20 minutes
  11. filtrationfiltered
  12. washThe residue was washed with 1.2 L of ethyl acetate
  13. concentrationThe filtrate was concentrated under vacuum, 1.2 L of isopropanol
  14. additionwas added
  15. concentrationvacuum concentration
  16. additionAfter addition of 1.2 L of isopropyl ether and vacuum concentration, 900 ml of isopropyl ether
  17. additionwas added to the oily matter
  18. customobtained
  19. customCrystals formed
  20. stirringduring stirring at room temperature
  21. dissolutionwere dissolved
  22. temperatureby heating
  23. temperatureunder reflux
  24. temperatureAfter cooling
  25. stirringstirring for 2.5 hours
  26. stirringstirring for 2 hours
  27. temperaturewhile cooling in ice
  28. filtrationthe mixture was filtered
  29. washthe residue was washed with 900 ml of ice-
  30. temperaturecooled isopropyl ether
  31. customThrough vacuum drying (40° C.)

출처 및 근거

ORD 기록
ord-ee6b2773423641f3856a7c5d1d7e512b
출처 데이터셋
uspto-grants-2003_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US06566535B1

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