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Trifluoroacetic acid → HCID 178494716、化合物

HRID 253226
ノート
印刷プレビュー

反応式

HRID 253226 の反応式
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:11]([C:14](=O)[CH2:15][O:16][CH3:17])[C:12]#[N:13])[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].Cl.Cl.[NH2:21][NH2:22].C(=O)(O)[O-].[Na+].[Cl:28][C:29]1[CH:30]=[C:31]([CH:34]=[CH:35][C:36]=1[OH:37])[CH:32]=O.FC(F)(F)C(O)=O>C(O)C.CO>[ClH:28].[CH3:10][O:9][C:8]1[C:3]([O:2][CH3:1])=[CH:4][C:5]2[C:11]3[C:14]([CH2:15][O:16][CH3:17])=[N:22][NH:21][C:12]=3[N:13]=[C:32]([C:31]3[CH:34]=[CH:35][C:36]([OH:37])=[C:29]([Cl:28])[CH:30]=3)[C:6]=2[CH:7]=1
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

8

反応物 5

HCID 6422Trifluoroacetic acidHCID 170223-Chloro-4-hydroxybenzaldehydeHCID 17548Hydrazine, dihydrochlorideHCID 516892Sodium BicarbonateHCID 664906252-[3,4-Bis(methyloxy)phenyl]-4-(methyloxy)-3-oxobutanenitrile

生成物 1

HCID 178494716HCID 178494716、化合物収率 38.3%

試薬・触媒・溶媒 2

HCID 702Ethanol溶媒HCID 887Methanol溶媒

反応条件

温度
70 °C

実験手順

To a solution of 2-[3,4-bis(methyloxy)phenyl]-4-(methyloxy)-3-oxobutanenitrile (200 mg, 0.8 mmol) in ethanol (5 mL) was added hydrazine dihydrochloride (101 mg, 0.9 mmol). The resulting mixture was heated at reflux for 1 hour. It was cooled, pour into a saturated sodium bicarbonate solution (10 mL), and the mixture was extracted with ethyl acetate (3×10 mL). The combined extract was washed with water and brine (30 mL each), dried over sodium sulfate, filtered and concentrated to give oily residue. To this residue was added of 3-chloro-4-hydroxybenzaldehyde (189 mg, 1.2 mmol) and trifluoroacetic acid (3 mL), and the resulting mixture was heated at 70° C. for 18 hours. Then the reaction mixture was concentrated, dissolved in 10 mL of N,N-dimethylformamide and purified by preparatory reverse phase HPLC (Shimadzu LC-8A HPLC, Waters Xterra C18 30 mm×100 mm column, acetonitrile-water-trifluoroacetic buffer). After lyophillization of the pure fractions a yellow powder was obtained. The solid was dissolved in 4 mL of 1:1 methanol: 4N hydrogen chloride in dioxane, and evaporated to dryness (repeated three times) to give 4-{7,8-bis(methyloxy)-1-[(methyloxy)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl}-2-chlorophenol hydrochloride salt (101 mg, 0.23 mmol, 29% yield). 1H NMR (400 MHz, d6-DMSO): 10.64 (b, 1H), 7.82 (s, 1H), 7.71 (s, 1H), 7.58-7.56 (d, 1H), 7.45 (s, 1H), 7.17-7.15 (d, 1H), 4.92 (s, 2H), 4.02 (s, 3H), 3.78 (s, 3H); MS (EI) for C20H18ClN3O4: 400 (MH+).

後処理

  1. temperatureThe resulting mixture was heated
  2. temperatureat reflux for 1 hour
  3. temperatureIt was cooled
  4. extractionthe mixture was extracted with ethyl acetate (3×10 mL)
  5. extractionThe combined extract
  6. washwas washed with water and brine (30 mL each)
  7. dry with materialdried over sodium sulfate
  8. filtrationfiltered
  9. concentrationconcentrated
  10. customto give oily residue
  11. concentrationThen the reaction mixture was concentrated
  12. dissolutiondissolved in 10 mL of N,N-dimethylformamide
  13. custompurified by preparatory reverse phase HPLC (Shimadzu LC-8A HPLC, Waters Xterra C18 30 mm×100 mm column, acetonitrile-water-trifluoroacetic buffer)
  14. customAfter lyophillization of the pure fractions a yellow powder was obtained
  15. custom4N hydrogen chloride in dioxane, and evaporated to dryness (repeated three times)

出典と根拠

ORDレコード
ord-61a2475eba244467b6229ba68d303d91
出典データセット
uspto-grants-2011_01
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07872014B2

反応ノート

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