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Acetamidine monohydrochloride → 4-(3,5-ditert-butyl-4-hydroxy-phenyl)-N,2-dimethyl-pyrimidine-5-carboxamide

HRID 2039753
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HRID 2039753 반응식
CO[C:3](=O)[CH2:4][C:5]([C:7]1[CH:12]=[C:11]([C:13]([CH3:16])([CH3:15])[CH3:14])[C:10]([OH:17])=[C:9]([C:18]([CH3:21])([CH3:20])[CH3:19])[CH:8]=1)=O.CO[CH:25]([O:29]C)[N:26]([CH3:28])C.Cl.[C:32]([NH2:35])(=[NH:34])[CH3:33].CC(C)([O-])C.[K+].P([O-])(O)(O)=O.[K+]>C(OCC)(=O)C.O.CC(O)C.C1(C)C=CC=CC=1>[CH3:28][NH:26][C:25]([C:4]1[C:5]([C:7]2[CH:12]=[C:11]([C:13]([CH3:16])([CH3:15])[CH3:14])[C:10]([OH:17])=[C:9]([C:18]([CH3:21])([CH3:20])[CH3:19])[CH:8]=2)=[N:34][C:32]([CH3:33])=[N:35][CH:3]=1)=[O:29]
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참가 물질

10

반응물 5

HCID 67170Acetamidine monohydrochlorideHCID 78373Dimethylformamide dimethyl acetalHCID 516951Monobasic potassium phosphateHCID 23665647Potassium tert-butoxideHCID 866627073-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3-oxo-propanoic acid methyl ester

생성물 1

HCID 136058447
4-(3,5-ditert-butyl-4-hydroxy-phenyl)-N,2-dimethyl-pyrimidine-5-carboxamide
수율 70.7%

시약·촉매·용매 4

HCID 962Water용매HCID 1140Toluene용매HCID 3776Isopropanol용매HCID 8857Ethyl Acetate용매

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온도
75 °C

실험 절차

A 50-mL round bottom flask was charged with 3-(3,5-di-tert-butyl-4-hydroxy-phenyl)-3-oxo-propanoic acid methyl ester (3.05 g, 10 .mmol) and toluene (20 mL). The mixture was warmed to give a solution, then N,N-dimethylformamide dimethyl acetal (1.60 mL, 12 mmol) was added while the solution was still hot. The mixture was stirred for 2 h at room temperature and 30 min 75° C. To this solution was added acetamidine hydrochloride (1.8908 g, 20 mmol) and 2-propanol (50 mL), followed by potassium tert. butoxide (3.14 g, 28 mmol). The stirred mixture was immersed into a bath maintained at 74° C. and after 50 min the temperature of the heating bath was increased to 80° C. and maintained for 80 min. The mixture was allowed to cool to ambient temperature and was equilibrated with water (50 mL), a 1 M solution of potassium dihydrogen phosphate and ethyl acetate (100 mL). The aqueous layer was discarded and the organic layer was washed with water (2×25 mL), brine (25 mL), dried with sodium sulfate, concentrated to a crystalline suspension and heated again to dissolve some of the solids. The resulting suspension was further diluted with cyclohexane and allowed to crystallize. The crystals were washed with cyclohexane and pentane, and dried. The resulting material (2.94 g) was dissolved in a mixture of acetone and ethanol. The solution was filtered, the filtrate was concentrated to a crystalline suspension, then reheated and sufficient hot ethanol was added to give a solution. This solution was concentrated until turbid, and then allowed to crystallize first at room temperature then at 5° C. The solids were filtered off, washed with 1:1 ethyl acetate-hexane and hexane to afford 2.50 g of the title compound (70% yield). TLC (EtOAc) Rf 0.30; 1H-NMR (300 MHz, DMSO-d6) δ 1.39 (9H, s), 2.65 (3H, s), 2.71 (3H, d, J=4.5 Hz), 7.50 (1H, s), 7.83 (2H, s), 8.50 (1H, br s), 8.72 (1H, s).

후처리

  1. temperatureThe mixture was warmed
  2. customto give a solution
  3. customThe stirred mixture was immersed into a bath
  4. temperaturemaintained at 74° C. and after 50 min the temperature of the heating bath
  5. temperaturewas increased to 80° C.
  6. temperaturemaintained for 80 min
  7. temperatureto cool to ambient temperature
  8. washthe organic layer was washed with water (2×25 mL), brine (25 mL)
  9. dry with materialdried with sodium sulfate
  10. concentrationconcentrated to a crystalline suspension
  11. temperatureheated again
  12. dissolutionto dissolve some of the solids
  13. additionThe resulting suspension was further diluted with cyclohexane
  14. customto crystallize
  15. washThe crystals were washed with cyclohexane and pentane
  16. customdried
  17. dissolutionThe resulting material (2.94 g) was dissolved in a mixture of acetone and ethanol
  18. filtrationThe solution was filtered
  19. concentrationthe filtrate was concentrated to a crystalline suspension
  20. additionsufficient hot ethanol was added
  21. customto give a solution
  22. concentrationThis solution was concentrated until turbid
  23. customto crystallize first at room temperature
  24. customat 5° C
  25. filtrationThe solids were filtered off
  26. washwashed with 1:1 ethyl acetate-hexane and hexane

출처 및 근거

ORD 기록
ord-c9b56b5fb0c94ac4bb47521c87af65b0
출처 데이터셋
uspto-grants-2013_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08580805B2

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