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4-Chlorophenylboronic acid → 7-(4-Chlorophenyl)-8-(pyridin-4-yl)-2-((6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2h)-one

HRID 2101285
ノート
印刷プレビュー

反応式

HRID 2101285 の反応式
Cl[C:2]1[CH:7]=[CH:6][N:5]2[C:8](=[O:22])[N:9]([CH2:11][C:12]3[CH:13]=[N:14][C:15]([C:18]([F:21])([F:20])[F:19])=[CH:16][CH:17]=3)[N:10]=[C:4]2[C:3]=1[C:23]1[CH:28]=[CH:27][N:26]=[CH:25][CH:24]=1.[Cl:29][C:30]1[CH:35]=[CH:34][C:33](B(O)O)=[CH:32][CH:31]=1>C1(C)C=CC=CC=1.C(=O)([O-])[O-].[Na+].[Na+].C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[Cl:29][C:30]1[CH:35]=[CH:34][C:33]([C:2]2[CH:7]=[CH:6][N:5]3[C:8](=[O:22])[N:9]([CH2:11][C:12]4[CH:13]=[N:14][C:15]([C:18]([F:19])([F:20])[F:21])=[CH:16][CH:17]=4)[N:10]=[C:4]3[C:3]=2[C:23]2[CH:28]=[CH:27][N:26]=[CH:25][CH:24]=2)=[CH:32][CH:31]=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

6

反応物 2

HCID 742994-Chlorophenylboronic acidHCID 577994287-chloro-8-(pyridin-4-yl)-2-((6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

生成物 1

HCID 160048727-(4-Chlorophenyl)-8-(pyridin-4-yl)-2-((6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2h)-one収率 83%

試薬・触媒・溶媒 3

HCID 178418397HCID 178418397、化合物
触媒
HCID 1140Toluene溶媒
HCID 10340Sodium Carbonate溶媒

反応条件

温度
100 °C

実験手順

To a suspension of 7-chloro-8-(pyridin-4-yl)-2-((6-(trifluoromethyl)pyridin-3-yl)methyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one (165 mg, 0.40 mmol), 4-chlorophenylboronic acid (190 mg, 1.20 mmol) in toluene (3.0 mL) and 2.0 M aqueous sodium carbonate (0.66 mL) was added (Ph3P)4Pd (70 mg, 0.06 mmol) in one portion, and the resulting yellow mixture was vigorously stirred under argon in a 100° C. oil bath for 2 h. HPLC/MS analysis indicated that the reaction was complete. After cooling to room temperature, the reaction mixture was partitioned between EtOAc and water. The EtOAc phase was washed with water, then saturated aqueous NaCl twice, dried over Na2SO4, and concentrated under reduced pressure to obtain crude product. The crude product was purified by silica gel (12 g) column chromatography eluting with a gradient of EtOAc (0-100%) in hexanes to provide the title compound as a light yellow foam (160 mg), which was crystallized from hot methanol to afford 60 mg of pure product. The mother liquor was concentrated, and the residue was purified by preparative reverse phase HPLC (Phenomenex Luna 5 μm C-18 21.2×100 mm column eluted with a linear gradient of 40% to 80% B over 8 min (A=0.1% trifluoroacetic acid, 90% water, 10% methanol and B=0.1% trifluoroacetic acid, 90% methanol, 10% water) with flow rate at 20 mL/min and UV detection at 220 nm). The desired fractions were concentrated under reduced pressure. The resulting residue was dissolved in EtOAc, washed with saturated aqueous Na2CO3 once, water twice, then saturated aqueous NaCl, dried over Na2SO4 and evaporated. The residue was dissolved in acetonitrile, frozen and lyophilized to afford an additional 88 mg of pure title compound as a light yellow powder. HPLC/MS: retention time=2.70 min, [M+H]+=482. 1H NMR (CDCl3, 400 MHz): δ 8.78 (s, 1H), 8.57 (d, J=6.2 Hz, 2H), 7.91 (dd, J=1.8, 7.9 Hz, 1H), 7.86 (d, J=7.0 Hz, 1H), 7.67 (d, J=7.9 Hz, 1H), 7.26 (d, J=8.4 Hz, 2H), 7.17 (d, J=6.2 Hz, 2H), 7.05 (d, J=8.4 Hz, 2H), 6.65 (d, J=7.5 Hz, 1H), 5.25 (s, 2H).

後処理

  1. temperatureAfter cooling to room temperature
  2. customthe reaction mixture was partitioned between EtOAc and water
  3. washThe EtOAc phase was washed with water
  4. dry with materialsaturated aqueous NaCl twice, dried over Na2SO4
  5. concentrationconcentrated under reduced pressure
  6. customto obtain crude product
  7. customThe crude product was purified by silica gel (12 g) column chromatography
  8. washeluting with a gradient of EtOAc (0-100%) in hexanes

出典と根拠

ORDレコード
ord-4924f25a0d654694bbe6e431c3e87ef0
出典データセット
uspto-grants-2009_08
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07572808B2

反応ノート

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