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1-(2-Fluoro-4-aminophenyl)-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one → 1-(2-Fluoro-4-hydroxyphenyl)-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one

HRID 482383
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HRID 482383 반응식
[F:1][C:2]1[CH:7]=[C:6](N)[CH:5]=[CH:4][C:3]=1[N:9]1[C:13](=[O:14])[N:12]([CH:15]([F:17])[F:16])[C:11]([CH3:18])=[N:10]1.N([O-])=[O:20].[Na+]>S(=O)(=O)(O)O.O.O.O.O.O.O.S([O-])([O-])(=O)=O.[Cu+2].O.O.O.O.O.O.O.S([O-])([O-])(=O)=O.[Fe+2]>[F:1][C:2]1[CH:7]=[C:6]([OH:20])[CH:5]=[CH:4][C:3]=1[N:9]1[C:13](=[O:14])[N:12]([CH:15]([F:17])[F:16])[C:11]([CH3:18])=[N:10]1
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참가 물질

7

반응물 2

HCID 148197251-(2-Fluoro-4-aminophenyl)-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-oneHCID 23668193Sodium Nitrite

생성물 1

HCID 142799031-(2-Fluoro-4-hydroxyphenyl)-3-methyl-4-(difluoromethyl)-1H-1,2,4-triazol-5(4H)-one수율 60.7%

시약·촉매·용매 4

HCID 24463Copper sulfate pentahydrate촉매HCID 62662
Ferrous sulfate heptahydrate
촉매
HCID 962Water용매2회
HCID 1118Sulfuric Acid용매2회

실험 절차

A solution of 20.0 g (0.0774 mole) of 1-(2-fluoro-4-aminophenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one in 100 mL of concentrated sulfuric acid was cooled to 15°-20° C. A solution of 5.3 g (0.0774 mole) of sodium nitrite in 20 mL of water was added slowly to the sulfuric acid solution while the temperature was maintained between 15° C. and 20° C. The dark orange solution was stirred for an hour at this temperature. The solution was then added rapidly to a solution of 250 g (1.00 mole) of copper (II) sulfate pentahydrate and 2.0 g (0.0072 mole) of iron (II) sulfate heptahydrate in 250 mL of water and 250 mL of mixed xylenes. This two-phase solution was heated at reflux for one hour, after which it was cooled and the phases separated. The organic layer was dried over anhydrous magnesium sulfate and filtered. The filtrate was evaporated under reduced pressure, leaving a brown oil. The aqueous layer was extracted with ethyl acetate, and the extract was dried over anhydrous magnesium sulfate and then filtered. The extract was combined with the brown oil from the organic phase, and the solvent was evaporated under reduced pressure, again leaving a brown oil. This brown oil was placed on a silica gel column and eluted with methylene chloride/ethyl acetate (90/10). The product-containing fractions were combined, and the solvent was evaporated under reduced pressure, leaving 12.17 g of 1-(2-fluoro-4-hydroxyphenyl)-4-difluoromethyl-4,5-dihydro-3-methyl-1,2,4-triazol-5(1H)-one, m.p. 112°-114° C. The NMR spectrum was consistent with the proposed structure.

후처리

  1. temperaturewas maintained between 15° C. and 20° C
  2. temperatureThis two-phase solution was heated
  3. temperatureat reflux for one hour
  4. temperatureafter which it was cooled
  5. customthe phases separated
  6. dry with materialThe organic layer was dried over anhydrous magnesium sulfate
  7. filtrationfiltered
  8. customThe filtrate was evaporated under reduced pressure
  9. customleaving a brown oil
  10. extractionThe aqueous layer was extracted with ethyl acetate
  11. dry with materialthe extract was dried over anhydrous magnesium sulfate
  12. filtrationfiltered
  13. customthe solvent was evaporated under reduced pressure
  14. customagain leaving a brown oil
  15. washeluted with methylene chloride/ethyl acetate (90/10)
  16. customthe solvent was evaporated under reduced pressure

출처 및 근거

ORD 기록
ord-f1a8e299807c4dcdb8a447ca13a53d4a
출처 데이터셋
uspto-grants-1998_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US05798316

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