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Oxalyl chloride → 7-Chloroisoquinoline-3-carboxylic acid

HRID 1257112
ノート
印刷プレビュー

反応式

HRID 1257112 の反応式
C(Cl)(=O)C(Cl)=O.C[O:8][C:9](=[O:22])[CH:10]([NH:19][CH:20]=O)[CH2:11][C:12]1[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][CH:13]=1>C(Cl)Cl.O>[Cl:18][C:15]1[CH:16]=[C:17]2[C:12]([CH:11]=[C:10]([C:9]([OH:8])=[O:22])[N:19]=[CH:20]2)=[CH:13][CH:14]=1
参加物実験手順後処理出典と根拠反応ノート

参加物

5

反応物 2

HCID 65578Oxalyl chlorideHCID 14318072Methyl 3-(4-chlorophenyl)-2-formamidopropanoate

生成物 1

HCID 178423957-Chloroisoquinoline-3-carboxylic acid収率 24.9%

試薬・触媒・溶媒 2

HCID 962Water溶媒HCID 6344Dichloromethane溶媒

実験手順

Oxalyl choride (5.7 mL) was added dropwise to a solution of 3-(4-chlorophenyl)-2-formylamino-propanoic acid methyl ester (14.5 g, 60 mmol) in CH2Cl2 (400 mL) at room temperature. After stirring for 0.5 hour, ferric chloride (11.7 g) was added and the mixture was stirred for 48 hours. The reaction mixture was diluted with water (500 mL). The organic layer was separated, and the aqueous layer was re-extracted with CH2Cl2 (2×300 mL). The organic layers were combined, washed with brine (200 mL), dried over anhydrous Na2SO4, filtered and concentrated to dryness. The residue was dissolved in MeOH (400 mL), sulfuric acid (20 mL, 98%) was added and the mixture was heated under reflux for 48 hours. After cooled to room temperature, the reaction mixture was diluted with 5% sodium bicarbonate solution (1 L). The organic layer was separated, and the aqueous layer was re-extracted with CH2Cl2 (2×500 mL). The organic layers were combined, washed with brine (500 mL), dried over anhydrous Na2SO4, filtered and concentrated to dryness. The crude material was further purified by silica gel chromatography (EtOAc/Hexane=1/3) and afforded the title compound (3.1 g, 23.3% yield) as a yellow solid. 1H NMR (300 MHz, CDCl3): 9.26 (s, 1H), 8.51 (s, 1H), 8.05 (d, J=1.8 Hz, 1H), 7.93 (d, J=8.7 Hz, 1H), 7.73 (dd, J=1.8 and 8.7 Hz, 1H), 4.06 (s, 3H).

後処理

  1. stirringthe mixture was stirred for 48 hours
  2. customThe organic layer was separated
  3. extractionthe aqueous layer was re-extracted with CH2Cl2 (2×300 mL)
  4. washwashed with brine (200 mL)
  5. dry with materialdried over anhydrous Na2SO4
  6. filtrationfiltered
  7. concentrationconcentrated to dryness
  8. dissolutionThe residue was dissolved in MeOH (400 mL)
  9. additionsulfuric acid (20 mL, 98%) was added
  10. temperaturethe mixture was heated
  11. temperatureunder reflux for 48 hours
  12. additionthe reaction mixture was diluted with 5% sodium bicarbonate solution (1 L)
  13. customThe organic layer was separated
  14. extractionthe aqueous layer was re-extracted with CH2Cl2 (2×500 mL)
  15. washwashed with brine (500 mL)
  16. dry with materialdried over anhydrous Na2SO4
  17. filtrationfiltered
  18. concentrationconcentrated to dryness
  19. customThe crude material was further purified by silica gel chromatography (EtOAc/Hexane=1/3)

出典と根拠

ORDレコード
ord-26791b0529f040f9873e6b640b035c14
出典データセット
uspto-grants-2013_06
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08461339B2

反応ノート

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