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Ethanol → 1-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole

HRID 1819750
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HRID 1819750 반응식
C[Si]([NH-])(C)C.[Li+].[CH3:7][O:8][C:9]1[CH:14]=[C:13]([O:15][CH3:16])[CH:12]=[CH:11][C:10]=1[C:17]1[C:25]2[C:20](=[C:21]([C:26]([F:29])([F:28])[F:27])[CH:22]=[CH:23][CH:24]=2)[NH:19][N:18]=1.[CH2:30](Br)[CH:31]=[CH2:32].C(O)C>O1CCCC1.CN(C)C=O.C1(C)C=CC=CC=1>[CH2:32]([N:19]1[C:20]2[C:25](=[CH:24][CH:23]=[CH:22][C:21]=2[C:26]([F:29])([F:28])[F:27])[C:17]([C:10]2[CH:11]=[CH:12][C:13]([O:15][CH3:16])=[CH:14][C:9]=2[O:8][CH3:7])=[N:18]1)[CH:31]=[CH2:30]
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참가 물질

8

반응물 4

HCID 702EthanolHCID 7841Allyl bromideHCID 23686461HCID 23686461, 화합물HCID 178489136HCID 178489136, 화합물

생성물 1

HCID 116605201-allyl-3-(2,4-dimethoxyphenyl)-7-(trifluoromethyl)-1H-indazole

시약·촉매·용매 3

HCID 1140Toluene용매
HCID 6228
Dimethylformamide
용매
HCID 8028Tetrahydrofuran용매2회

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온도
-12.5 °C

실험 절차

Under an atmosphere of nitrogen, a 1.3 M tetrahydrofuran solution of lithium(trimethylsilyl)amide (1.26 L, 1.63 mol) was added to a cold (−15 to −10° C.) stirred solution of 3-(2,4-dimethoxyphenyl)-7-trifluoromethyl-1H-indazole (0.250 kg, 0.766 mol) in tetrahydrofuran (1.66 kg, 1.87 L) and dimethylformamide (0.227 kg, 0.240 L). The addition was carried out over 40-50 min and the temperature of the reaction mixture was maintained at −15 to −10° C. during the course of the addition. The reaction mixture was then warmed to 15-20° C. over about 1 hour. Allyl bromide (0.282 kg, 0.202 L, 2.33 mol) was added over 20-30 min. The temperature of the reaction mixture was maintained at 15-25° C. for 40-50 h. Anhydrous 2B alcohol (anhydrous ethanol with 0.5 to 0.6% by weight of toluene as a denaturant, 04.08 kg, 0.500 L) was then added to the reaction mixture. The resulting solution was concentrated by distillation (under atmospheric pressure) to a volume of about 2.1 L. An additional 0.408 kg (0.500 L) of anhydrous 2B alcohol was then added to the concentrate. The resulting solution was concentrated by distillation under atmospheric pressure to a volume of about 0.95 L. The stirred concentrate was first cooled to 15-20° C. over 3 h and then to 5-10° C. over 1 h. The mixture was stirred for 2 h at 5-10° C. The product mixture (1-allyl-3-(2,4-dimethoxyphenyl)-7-trifluoromethyl-1H-indazole and 2-allyl-3-(2,4-dimethoxyphenyl)-7-trifluoromethyl-1H-indazole) crystallized during this period. The product was then isolated by filtration, washed with cold (5-10° C.) 2B alcohol (2×0.3 L), and dried to a constant weight under reduced pressure (≦30 mm Hg) at 40-50° C. The yield of 1-allyl-3-(2,4-dimethoxyphenyl)-7-trifluoromethyl-1H-indazole was 0.18 kg (64% of theory).

후처리

  1. additionThe addition
  2. temperatureThe reaction mixture was then warmed to 15-20° C. over about 1 hour
  3. temperatureThe temperature of the reaction mixture was maintained at 15-25° C. for 40-50 h
  4. concentrationThe resulting solution was concentrated by distillation (under atmospheric pressure) to a volume of about 2.1 L
  5. additionAn additional 0.408 kg (0.500 L) of anhydrous 2B alcohol was then added to the concentrate
  6. concentrationThe resulting solution was concentrated by distillation under atmospheric pressure to a volume of about 0.95 L
  7. concentrationThe stirred concentrate
  8. temperaturewas first cooled to 15-20° C. over 3 h
  9. waitto 5-10° C. over 1 h
  10. customThe product mixture (1-allyl-3-(2,4-dimethoxyphenyl)-7-trifluoromethyl-1H-indazole and 2-allyl-3-(2,4-dimethoxyphenyl)-7-trifluoromethyl-1H-indazole) crystallized during this period
  11. customThe product was then isolated by filtration
  12. washwashed with cold (5-10° C.) 2B alcohol (2×0.3 L)
  13. customdried to a constant weight under reduced pressure (≦30 mm Hg) at 40-50° C

출처 및 근거

ORD 기록
ord-dd895edb4c0c46b98d56d981ab23c57c
출처 데이터셋
uspto-grants-2009_10
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07601847B2

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