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Pyridine → N-tert-Butyl-3,5-di(difluoromethyl)-4-pyrazolecarboxylic acid ethyl ester

HRID 626287
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HRID 626287 반응식
B(F)(F)F.CCOCC.CN(C(F)(F)C(F)F)C.FC(F)C(=O)CC(OCC)=O.N1C=CC=CC=1.Cl.[C:37]([NH:41][NH2:42])([CH3:40])([CH3:39])[CH3:38].[OH-].[K+].[F:45][CH:46]([F:62])[C:47]([C:49](=[C:55](N(C)C)[CH:56]([F:58])[F:57])[C:50]([O:52][CH2:53][CH3:54])=[O:51])=O>ClCCl.C(#N)C.CO>[CH2:53]([O:52][C:50]([C:49]1[C:47]([CH:46]([F:45])[F:62])=[N:42][N:41]([C:37]([CH3:40])([CH3:39])[CH3:38])[C:55]=1[CH:56]([F:58])[F:57])=[O:51])[CH3:54]
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참가 물질

11

반응물 7

HCID 1049PyridineHCID 8000Boron trifluoride etherateHCID 14797Potassium HydroxideHCID 67697Butanoic acid, 4,4-difluoro-3-oxo-, ethyl esterHCID 81889tert-Butylhydrazine monohydrochlorideHCID 21945697Ethanamine, 1,1,2,2-tetrafluoro-N,N-dimethyl-
HCID 89726719
Ethyl 2-(2,2-difluoroacetyl)-3-(dimethylamino)-4,4-difluorobut-2-enoate

생성물 1

HCID 71770124N-tert-Butyl-3,5-di(difluoromethyl)-4-pyrazolecarboxylic acid ethyl ester수율 30%

시약·촉매·용매 3

HCID 887Methanol용매HCID 6342Acetonitrile용매HCID 6344Dichloromethane용매2회

실험 절차

BF3.OEt2 (2.7 ml, 22.0 mmol) was added to a solution of TFEDMA (2.5 ml, 22.0 mmol) in dry dichloromethane (20 ml) under argon in a Teflon flask. The solution was stirred at room temperature for 15 min, before the dichloromethane was removed under reduced pressure. The residue was then taken up in dry acetonitrile (20 ml). In a second Teflon flask, ethyl 4,4-difluoroacetoacetate (2.8 ml, 20.0 mmol) was added to a solution of pyridine (7.1 g, 90.0 mmol) in dry acetonitrile (40 ml) and the mixture was stirred at room temperature for 15 min. To this were added dropwise, at −30° C., the contents of the first flask. The reaction mixture was brought to room temperature in the cold bath and stirred overnight. tert-Butyl hydrazine hydrochloride (3.74 g, 30.0 mmol) was added to a solution of potassium hydroxide (1.68 g, 30 mmol) in methanol (10 ml) and the mixture was stirred at room temperature for 30 minutes. This mixture was then added to the previously prepared intermediate (ethyl 2-(2,2-difluoroacetyl)-3-(dimethylamino)-4,4-difluorobut-2-enoate) and the mixture was stirred overnight. The solvent was removed under reduced pressure and the residue was purified by flash chromatography on silica gel with a pentanes/diethyl ether mixture (9:1). N-tert-Butyl-3,5-di(difluoromethyl)-4-pyrazolecarboxylic acid ethyl ester (1.77 g, 5.98 mmol, 30%) was isolated as an orange oil.

후처리

  1. customwas removed under reduced pressure
  2. additionTo this were added dropwise, at −30° C.
  3. customwas brought to room temperature in the cold bath
  4. stirringstirred overnight
  5. stirringthe mixture was stirred at room temperature for 30 minutes
  6. stirringthe mixture was stirred overnight
  7. customThe solvent was removed under reduced pressure
  8. customthe residue was purified by flash chromatography on silica gel with a pentanes/diethyl ether mixture (9:1)

출처 및 근거

ORD 기록
ord-31ed1c93a4cc4c7c83070b166bcdc262
출처 데이터셋
uspto-grants-2016_04
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09309202B2

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