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Sodium Azide → 1-(4-((1H-1,2,3-triazol-1-yl)methyl)benzyl)-N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1H-pyrazole-4-carboxamide

HRID 928410
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HRID 928410 반응식
C(OC(=O)[NH:7][C:8]1[CH:13]=[C:12]([CH3:14])[C:11]([CH2:15][NH:16][C:17]([C:19]2[CH:20]=[N:21][N:22]([CH2:24][C:25]3[CH:30]=[CH:29][C:28]([CH2:31]Cl)=[CH:27][CH:26]=3)[CH:23]=2)=[O:18])=[C:10]([CH3:33])[N:9]=1)(C)(C)C.[N-:35]=[N+:36]=[N-:37].[Na+].[C:39]([Si](C)(C)C)#[CH:40].CCN(C(C)C)C(C)C.O=C1O[C@H]([C@H](CO)O)C([O-])=C1O.[Na+]>CS(C)=O.O.C(OCC)(=O)C.S([O-])([O-])(=O)=O.[Cu+2]>[N:35]1([CH2:31][C:28]2[CH:27]=[CH:26][C:25]([CH2:24][N:22]3[CH:23]=[C:19]([C:17]([NH:16][CH2:15][C:11]4[C:10]([CH3:33])=[N:9][C:8]([NH2:7])=[CH:13][C:12]=4[CH3:14])=[O:18])[CH:20]=[N:21]3)=[CH:30][CH:29]=2)[CH:40]=[CH:39][N:37]=[N:36]1
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참가 물질

10

반응물 5

HCID 33557Sodium AzideHCID 66111TrimethylsilylacetyleneHCID 81531DiisopropylethylamineHCID 23667548Sodium AscorbateHCID 58081307[5-({[1-(4-Chloromethyl-benzyl)-1H-pyrazole-4-carbonyl]-amino}-methyl)-4,6-dimethyl-pyridin-2-yl]-carbamic acid tert-butyl ester

생성물 1

HCID 58081346
1-(4-((1H-1,2,3-triazol-1-yl)methyl)benzyl)-N-((6-amino-2,4-dimethylpyridin-3-yl)methyl)-1H-pyrazole-4-carboxamide

시약·촉매·용매 4

HCID 24462Copper Sulfate촉매HCID 679Dimethyl Sulfoxide용매HCID 962Water용매HCID 8857Ethyl Acetate용매

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온도
60 °C

실험 절차

A suspension of [5-({[1-(4-Chloromethyl-benzyl)-1H-pyrazole-4-carbonyl]-amino}-methyl)-4,6-dimethyl-pyridin-2-yl]-carbamic acid tert-butyl ester (100 mg, 0.207 mmol, prepared according to step a) of example 17), sodium azide (13.43 mg, 0.207 mmol), ethynyltrimethylsilane (20.29 mg, 0.207 mmol), DIPEA (3.61 μL, 0.021 mmol), copper sulfate (3.30 mg, 0.021 mmol) and sodium ascorbate (4.09 mg, 0.021 mmol) in 2.5 mL of DMSO and 0.5 mL of water was stirred for 3 hours at 60° C. The mixture was allowed to cool to room temperature, was diluted with ethyl acetate and washed with water. The organic solution was concentrated under reduced pressure. The residue was dissolved in mL of methanol and 2 mL of concentrated aqueous HCl was added. This solution was stirred for 2 hours at 60° C. The volatiles were evaporated under reduced pressure. The residue was adjusted to basic pH with 1N NaOH. The resulting aqueous solution was extracted with ethyl acetate. The organic solution was dried of MgSO4, filtered and concentrated under reduced pressure. The residue was purified by preparative HPLC (Macherey Nagel C18 100×10 mm, Flow 40 mL/min, ACN/water (0.1% TFA) 5/95 over 2 min, then ACN/water (0.1% TFA) 5/95-100/0 over 15 min). The fractions containing product were pooled, freeze-dried and redissolved in methanol. This solution was filtered over a methanol-flushed PL-HCO3-MP resin column, which was subsequently washed twice with 5 mL methanol. The methanolic solution was concentrated under reduced pressure. The residue was taken up in ACN—water and freeze dried to afford the title compound. LCMS (Method A) RtA=0.316; [M+H]+=417.1.

후처리

  1. customprepared
  2. temperatureto cool to room temperature
  3. washwashed with water
  4. concentrationThe organic solution was concentrated under reduced pressure
  5. dissolutionThe residue was dissolved in mL of methanol and 2 mL of concentrated aqueous HCl
  6. additionwas added
  7. stirringThis solution was stirred for 2 hours at 60° C
  8. customThe volatiles were evaporated under reduced pressure
  9. extractionThe resulting aqueous solution was extracted with ethyl acetate
  10. dry with materialThe organic solution was dried of MgSO4
  11. filtrationfiltered
  12. concentrationconcentrated under reduced pressure
  13. customThe residue was purified by preparative HPLC (Macherey Nagel C18 100×10 mm, Flow 40 mL/min, ACN/water (0.1% TFA) 5/95 over 2 min
  14. waitACN/water (0.1% TFA) 5/95-100/0 over 15 min)
  15. additionThe fractions containing product
  16. customfreeze-dried
  17. dissolutionredissolved in methanol
  18. filtrationThis solution was filtered over a methanol-
  19. customflushed PL-HCO3-MP resin column, which
  20. washwas subsequently washed twice with 5 mL methanol
  21. concentrationThe methanolic solution was concentrated under reduced pressure
  22. customfreeze dried

출처 및 근거

ORD 기록
ord-5a50b22a1ecf4a83ad421ab1d817a109
출처 데이터셋
uspto-grants-2016_03
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09290485B2

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