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Hydrochloric Acid → 7-Cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

HRID 460703
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HRID 460703 반응식
[CH3:1][S:2][C:3]1[CH:8]=[CH:7][C:6](B(O)O)=[CH:5][CH:4]=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].C([O:22][C:23]([C:25]1[CH:26]=[N:27][N:28]2[C:33]([CH:34]3[CH2:39][CH2:38][CH2:37][CH2:36][CH2:35]3)=[C:32](Br)[CH:31]=[N:30][C:29]=12)=[O:24])C.[Li+].[OH-].Cl>[Pd].O1CCOCC1.O1CCCC1.C(OCC)(=O)C>[CH:34]1([C:33]2[N:28]3[N:27]=[CH:26][C:25]([C:23]([OH:24])=[O:22])=[C:29]3[N:30]=[CH:31][C:32]=2[C:6]2[CH:7]=[CH:8][C:3]([S:2][CH3:1])=[CH:4][CH:5]=2)[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39]1
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참가 물질

10

반응물 5

HCID 313Hydrochloric AcidHCID 3939Lithium HydroxideHCID 62657Potassium Phosphate, TribasicHCID 27339594-(Methylthio)phenylboronic acidHCID 58825033Ethyl 6-bromo-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylate

생성물 1

HCID 159581417-Cyclohexyl-6-(4-methylsulfanylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
수율 56%

시약·촉매·용매 4

HCID 23938Palladium촉매HCID 8028Tetrahydrofuran용매HCID 8857Ethyl Acetate용매HCID 312751,4-Dioxane용매

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온도
80 °C

실험 절차

A mixture of 14 mg (0.085 mmol) of 4-methylsulfanyl-phenylboronic acid, 2 mg (0.0028 mmol) of Pd catalyst, and 45 mg (0.213 mmol) of potassium phosphate was placed into a 4 mL vial. To this mixture 25 mg (0.077 mmol) of 6-bromo-7-cyclohexyl-pyrazolo[1,5-α]pyrimidine-3-carboxylic acid ethyl ester in 1.5 mL of 1,4-dioxane was added, the resulting mixture was flushed with argon and stirred at 80° C. (oil bath) overnight. The reaction mixture was then diluted with ethyl acetate, filtered through a small pad of Celite, and evaporated (savant) to give a residue (crude coupling product). This residue was dissolved in 1 mL of tetrahydrofuran (THF) and treated with 0.5 mL (0.5 mmol) of 1 M LiOH solution, and the resulting mixture was stirred at rt overnight. Since analysis by thin layer chromatography (TLC) revealed that the reaction was not complete, the mixture was then shaken at 55° C. (sand bath) for 15 h. The reaction mixture was diluted with ethyl acetate, and acidified with 1 M HCl solution to pH=2. The organic layer was separated and concentrated (savant) to give a residue which was purified via reverse-phase chromatography (using Gilson) to afford (after lyophilization) 14 mg (56% overall yield) of 7-cyclohexyl-6-(4-methylsulfanyl-phenyl)-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (472) as a solid as indicated by 1H NMR; LC-MS—calcd for C20H21N3O2S [M++H]+: 368.14, found: 368.2.

후처리

  1. customthe resulting mixture was flushed with argon
  2. additionThe reaction mixture was then diluted with ethyl acetate
  3. filtrationfiltered through a small pad of Celite
  4. customevaporated (savant)
  5. customto give a residue (crude coupling product)
  6. stirringthe resulting mixture was stirred at rt overnight
  7. stirringthe mixture was then shaken at 55° C. (sand bath) for 15 h
  8. customThe organic layer was separated
  9. concentrationconcentrated (savant)
  10. customto give a residue which
  11. customwas purified via reverse-phase chromatography (using Gilson)

출처 및 근거

ORD 기록
ord-04295eb7c22e4b93bff8c3ea308c01d5
출처 데이터셋
uspto-grants-2007_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07196111B2

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