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llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
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Iodine → Trifluoroacetic acid

HRID 1508530
ノート
印刷プレビュー

反応式

HRID 1508530 の反応式
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]2[C:13]([C:14]([F:17])([F:16])[F:15])=[C:12]([C:18]([O:20][CH2:21][CH3:22])=[O:19])[CH:11]=[N:10]2)=[CH:5][CH:4]=1.[I:23]I.[O-:25]S([O-])(=S)=O.[Na+].[Na+].[CH3:32][OH:33]>S([O-])([O-])(=O)=O.[Ag+2].II.[O-]S([O-])(=O)=O.[Ag+].[Ag+]>[C:32]([OH:25])([C:14]([F:17])([F:16])[F:15])=[O:33].[I:23][C:8]1[CH:7]=[C:6]([N:9]2[C:13]([C:14]([F:17])([F:15])[F:16])=[C:12]([C:18]([O:20][CH2:21][CH3:22])=[O:19])[CH:11]=[N:10]2)[CH:5]=[CH:4][C:3]=1[O:2][CH3:1]
参加物実験手順後処理出典と根拠反応ノート

参加物

8

反応物 4

HCID 807IodineHCID 887MethanolHCID 24477Sodium ThiosulfateHCID 13812946Ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate

生成物 2

HCID 6422Trifluoroacetic acidHCID 118600342HCID 118600342、化合物

試薬・触媒・溶媒 2

HCID 131734387
HCID 131734387、化合物
触媒
HCID 178418844HCID 178418844、化合物触媒

実験手順

Ethyl 1-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate (1.1499 g, 3.66 mmol), iodine (0.929 g, 3.66 mmol), silver sulfate (1.141 g, 3.66 mmol) and MeOH (30 mL) were stirred at in a 75° C. oil bath. The reaction progress was followed by LCMS. Additional I2/Ag2SO4 (1.5 eq. each) were added. LCMS indicated some unreacted starting material while de-methylation of the methoxy group was observed. Na2S2O3 (sat., aq) was added to quench the reaction. Volatiles were removed under reduced pressure. The pot residue was taken up by EtOAc followed filtration. The separated aqueous phase was back extracted with EtOAc. The combined extracts were dried over Na2SO4, filtered and evaporated in vacuo. The resulting pot residue was purified by preparative HPLC (reverse phase, Kromasil® 100-5C18, 100×21.1 mm) eluting with acetonitrile/water+0.1% TFA (30% to 100% organic in 10 min, then to 100% for 2 min, 20 mL/min). Related fractions were pooled and evaporated under reduced pressure to afford a white solid as a TFA salt of the titled compound. LCMS calc.=439.98. found=441.05 (M+H)+. 1H NMR (CDCl3, 500 MHz) δ 8.09 (s, 1H), 7.85 (d, J=2.0 Hz, 1H), 7.37 (dd, J=8.8, 2.0 Hz, 1H), 6.88 (d, J=8.5 Hz, 1H), 4.37 (q, J=7.0 Hz, 2H), 3.95 (s, 3H), 1.38 (t, J=7.0 Hz, 3H).

後処理

  1. customto quench
  2. customthe reaction
  3. customVolatiles were removed under reduced pressure
  4. filtrationfiltration
  5. extractionThe separated aqueous phase was back extracted with EtOAc
  6. dry with materialThe combined extracts were dried over Na2SO4
  7. filtrationfiltered
  8. customevaporated in vacuo
  9. customThe resulting pot residue was purified by preparative HPLC (reverse phase, Kromasil® 100-5C18, 100×21.1 mm)
  10. washeluting with acetonitrile/water+0.1% TFA (30% to 100% organic in 10 min
  11. customevaporated under reduced pressure

出典と根拠

ORDレコード
ord-0a804d403b174eab9cfa450e53ff0336
出典データセット
uspto-grants-2015_12
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US09221834B2

反応ノート

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