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Water → 5-(2-aminophenyl)-2-butyl-1-(2-methylpropyl)-1H-imidazole-4-carbonitrile

HRID 1920257
ノート
印刷プレビュー

反応式

HRID 1920257 の反応式
O.C(=O)([O-])[O-].[Na+].[Na+].[NH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1B(O)O.Br[C:19]1[N:23]([CH2:24][CH:25]([CH3:27])[CH3:26])[C:22]([CH2:28][CH2:29][CH2:30][CH3:31])=[N:21][C:20]=1[C:32]#[N:33]>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(O)CC>[NH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[C:19]1[N:23]([CH2:24][CH:25]([CH3:27])[CH3:26])[C:22]([CH2:28][CH2:29][CH2:30][CH3:31])=[N:21][C:20]=1[C:32]#[N:33]
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 4

HCID 962WaterHCID 10340Sodium Carbonate2 回HCID 2773216(2-Aminophenyl)boronic acid2 回HCID 585001335-bromo-2-butyl-1-(2-methylpropyl)-1H-imidazole-4-carbonitrile

生成物 1

HCID 585001415-(2-aminophenyl)-2-butyl-1-(2-methylpropyl)-1H-imidazole-4-carbonitrile収率 843.4%

試薬・触媒・溶媒 3

HCID 11776
Triphenylphosphine
触媒
2 回
HCID 167845palladium(II) acetate触媒3 回
HCID 10311-Propanol溶媒

反応条件

温度
100 °C

実験手順

Palladium (II) acetate (5.0 mg, 0.022 mmol), triphenylphosphine (17 mg, 0.067 mmol), water (2.6 mL), n-propanol (13 mL), and aqueous sodium carbonate (4.4 mL of 2 M) were added to 2-aminophenylboronic acid (1.11 g, 8.13 mmol) and 5-bromo-2-butyl-1-(2-methylpropyl)-1H-imidazole-4-carbonitrile (2.10 g, 1.00 mmol). The reaction was placed under a nitrogen atmosphere and heated at 100° C. for 15 hours. An analysis by liquid chromatography/mass spectrometry (LC/MS) indicated the presence of starting material, and additional palladium (II) acetate (5.0 mg in 1 mL toluene) and triphenylphosphine (17 mg) were added. The reaction was heated at 100° C. for an additional 23.5 hours, and an analysis by LC/MS indicated the presence of starting material. Additional palladium (II) acetate (5.0 mg in 1 mL toluene), 2-aminophenylboronic acid (0.500 g), and aqueous sodium carbonate (2.2 mL of 2 M) were added, and the reaction was heated at reflux for an additional four hours and allowed to cool to room temperature. The reaction mixture was filtered to remove solid, and the filtrate was partitioned between 2M aqueous sodium carbonate and dichloromethane. The aqueous layer was separated and extracted twice with dichloromethane. The combined organic fractions were dried over magnesium sulfate, treated with decolorizing carbon, filtered, and concentrated under reduced pressure to provide 2.5 g of 5-(2-aminophenyl)-2-butyl-1-(2-methylpropyl)-1H-imidazole-4-carbonitrile as a brown solid. The solid was recrystallized from a mixture hexanes (30 mL) and tert-butyl methyl ether (20 mL) after hot filtration to provide 1.51 g of product. A portion (0.48 g) was recrystallized from a mixture of hexanes (6 mL) and tert-butyl methyl ether (6 mL) to provide 5-(2-aminophenyl)-2-butyl-1-(2-methylpropyl)-1H-imidazole-4-carbonitrile as a white solid.

後処理

  1. additionwere added
  2. temperatureThe reaction was heated at 100° C. for an additional 23.5 hours
  3. temperaturethe reaction was heated
  4. temperatureat reflux for an additional four hours
  5. temperatureto cool to room temperature
  6. filtrationThe reaction mixture was filtered
  7. customto remove solid
  8. customthe filtrate was partitioned between 2M aqueous sodium carbonate and dichloromethane
  9. customThe aqueous layer was separated
  10. extractionextracted twice with dichloromethane
  11. dry with materialThe combined organic fractions were dried over magnesium sulfate
  12. additiontreated with decolorizing carbon
  13. filtrationfiltered
  14. concentrationconcentrated under reduced pressure

出典と根拠

ORDレコード
ord-43b0f37a4060421094bb1dd22989c971
出典データセット
uspto-grants-2012_05
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08168802B2

反応ノート

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