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Potassium Carbonate → 2-(2-Chloro-6-fluorophenyl)-8-methyl-3-[(7H-purin-6-ylthio)methyl]quinoline

HRID 1948739
ノート
印刷プレビュー

反応式

HRID 1948739 の反応式
Cl[C:2]1[C:11]([CH2:12]O)=[CH:10][C:9]2[C:4](=[C:5]([CH3:14])[CH:6]=[CH:7][CH:8]=2)[N:3]=1.[Cl:15][C:16]1[CH:21]=[CH:20][CH:19]=[C:18]([F:22])[C:17]=1B(O)O.[O-]P([O-])([O-])=O.[K+].[K+].[K+].F.[K].P(Br)(Br)Br.C([O-])([O-])=O.[K+].[K+].[SH:46][C:47]1[N:55]=[CH:54][N:53]=[C:52]2[C:48]=1[NH:49][CH:50]=[N:51]2>COCCOC.O.CCOC(C)=O.C(Cl)Cl.CN(C=O)C.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:15][C:16]1[CH:21]=[CH:20][CH:19]=[C:18]([F:22])[C:17]=1[C:2]1[C:11]([CH2:12][S:46][C:47]2[N:55]=[CH:54][N:53]=[C:52]3[C:48]=2[NH:49][CH:50]=[N:51]3)=[CH:10][C:9]2[C:4](=[C:5]([CH3:14])[CH:6]=[CH:7][CH:8]=2)[N:3]=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

14

反応物 7

HCID 11430Potassium CarbonateHCID 24614Phosphorus tribromideHCID 62657Potassium Phosphate, TribasicHCID 865104(2-Chloro-8-methylquinolin-3-yl)methanolHCID 35493952-Chloro-6-fluorophenylboronic acidHCID 53443437Potassium fluoride, 99%, spray-driedHCID 178527888
HCID 178527888、化合物

生成物 1

HCID 441264182-(2-Chloro-6-fluorophenyl)-8-methyl-3-[(7H-purin-6-ylthio)methyl]quinoline収率 45%

試薬・触媒・溶媒 6

HCID 178418397HCID 178418397、化合物触媒HCID 962Water溶媒HCID 6228Dimethylformamide溶媒HCID 6344Dichloromethane溶媒HCID 80711,2-Dimethoxyethane溶媒HCID 8857Ethyl Acetate溶媒2 回

反応条件

温度
120 °C

実験手順

To a solution of (2-chloro-8-methylquinolin-3-yl)methanol (250 mg, 1.21 mmol) in DME (4 mL) and water (1 mL) was added 2-chloro-6-fluorophenylboronic acid (230 mg, 1.32 mmol), potassium phosphate tribasic (306 mg, 1.44 mmol), potassium hydrogenfluoride (188 mg, 2.4 mmol) and Pd(PPh3)4 (69 mg, 0.06 mmol). The reaction mixture was heated to 120° C. under microwave irradiation for 1 h. The product was diluted with EtOAc (30 mL) and washed with water (10 mL). The organic layer was separated, dried (MgSO4), filtered and concentrated in vacuo to give a yellow oil. Purification by column chromatography (SiO2, 0-50% EtOAc in heptane) followed by preparative HPLC (Method 1) gave a white solid. To a solution of this solid (150 mg) in DCM (7 mL) was added phosphorus tribromide (0.2 mL, 2.48 mmol). The mixture was stirred at r.t. for 3 h and partitioned between DCM (50 mL) and 10% aqueous K2CO3 solution (20 mL). The organic layer was separated, dried (MgSO4) and the solvent removed in vacuo to give a clear oil. To a solution of this oil in DMF (7 mL) was added K2CO3 (72 mg, 0.52 mmol) and 6-mercaptopurine (88 mg, 0.52 mmol) and the mixture stirred at r.t. for 18 h. The reaction mixture was diluted with EtOAc (100 mL) and washed with water (7×30 mL). The organic layer was separated, dried (MgSO4) and the solvent was removed in vacuo to give the title compound (102 mg, 19%) as a white solid. δH (DMSO-d6) 13.46 (br s, 1H), 8.64 (s, 1H), 8.57 (s, 1H), 8.41 (s, 1H), 7.89 (d, J 6 Hz, 1H), 7.65 (d, J 6 Hz, 1H), 7.56 (t, J 6 Hz, 1H), 7.40-7.50 (m, 2H), 7.24-7.30 (m, 1H), 4.64-4.72 (m, 2H), 2.64 (s, 3H). LCMS (ES+) 436.2 (M+H)+, RT 3.77 minutes (Method 3).

後処理

  1. washwashed with water (10 mL)
  2. customThe organic layer was separated
  3. dry with materialdried (MgSO4)
  4. filtrationfiltered
  5. concentrationconcentrated in vacuo
  6. customto give a yellow oil
  7. customPurification by column chromatography (SiO2, 0-50% EtOAc in heptane)
  8. customgave a white solid
  9. custompartitioned between DCM (50 mL) and 10% aqueous K2CO3 solution (20 mL)
  10. customThe organic layer was separated
  11. dry with materialdried (MgSO4)
  12. customthe solvent removed in vacuo
  13. customto give a clear oil
  14. stirringthe mixture stirred at r.t. for 18 h
  15. washwashed with water (7×30 mL)
  16. customThe organic layer was separated
  17. dry with materialdried (MgSO4)
  18. customthe solvent was removed in vacuo

出典と根拠

ORDレコード
ord-f2eadee9202f4cb4877f63fa61d6ce62
出典データセット
uspto-grants-2013_03
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08399483B2

反応ノート

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