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3-Chloro-4-fluoroaniline → 7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitro-4-quinazolinamine

HRID 1592938
ノート
印刷プレビュー

反応式

HRID 1592938 の反応式
[Cl:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6](=O)[NH:7][CH:8]=[N:9]2)=[CH:4][C:3]=1[N+:13]([O-:15])=[O:14].ClC1C([N+]([O-])=O)=C2C(C(=O)NC=N2)=CC=1.S(Cl)(Cl)=O.[Cl:35][C:36]1[CH:37]=[C:38]([CH:40]=[CH:41][C:42]=1[F:43])[NH2:39]>C(O)(C)C.CCCCCC.ClCCl.CN(C=O)C>[Cl:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([NH:39][C:38]3[CH:40]=[CH:41][C:42]([F:43])=[C:36]([Cl:35])[CH:37]=3)=[N:7][CH:8]=[N:9]2)=[CH:4][C:3]=1[N+:13]([O-:15])=[O:14]
参加物実験手順後処理出典と根拠反応ノート

参加物

9

反応物 4

HCID 97083-Chloro-4-fluoroanilineHCID 24386Thionyl ChlorideHCID 1356875047-Chloro-6-nitro-4-quinazolinolHCID 1357386747-Chloro-8-nitro quinazolin-4(3h)-one

生成物 1

HCID 218478177-chloro-N-(3-chloro-4-fluorophenyl)-6-nitro-4-quinazolinamine収率 67.1%

試薬・触媒・溶媒 4

HCID 3776
Isopropanol
溶媒
HCID 6228Dimethylformamide溶媒
HCID 6344Dichloromethane溶媒
HCID 8058Hexane溶媒

実験手順

A mixture (about 3:1, 52.0 g; described in Leonard et al., J. Org. Chem. 1975, 40, 356-363) of 7-chloro-6-nitro-3H-quinazolin-4-one and 7-chloro-8-nitro-3H-quinazolin-4-one and DMF (0.7 mL) were added to thionyl chloride (200 mL) and the mixture was heated under reflux for 4 hrs. The reaction mixture was concentrated to dryness and toluene (150 mL) was added. The mixture was concentrated further. This step was repeated twice and dichloromethane (280 mL) was added to the residue. The mixture was stirred at room temperature. To this suspension was added dropwise a solution (760 mL) of 3-chloro-4-fluoroaniline (36.9 g, 253.6 mmol) in isopropanol. Dichloromethane (300 mL) was added and the mixture was stirred, at 20° C. for 20 min. Hexane (600 mL) was added under ice-cooling, and stirring was continued at 20° C. The precipitate was collected by filtration, washed with hexane (200 mL×2) and dried under reduced pressure. The obtained solid was added to methanol (1 L)-water (120 mL), and triethylamine (30 mL) was added with stirring under ice-cooling. After stirring at room temperature for 1 hr, the precipitate was collected by filtration and washed with water (700 mL×2). The crudely purified substance (65 g) was suspension-washed with acetonitrile (1.2 L) with heating, and collected by filtration to give the objective (7-chloro-6-nitro-4-quinazolinyl)-(3-chloro-4-fluorophenyl)amine (54.6 g, 67%). 2) Nitrogen was passed through a solution (70 mL) of (7-chloro-6-nitro-4-quinazolinyl)-(3-chloro-4-fluorophenyl)amine (14.2 g. 40.1 mmol), 1-(1,1-dimethyl-2-propynyl)-4-methylpiperazine (4a) (10.0 g, 60.1 mmol), copper iodide (I) (380 mg), and tetrakis(triphenylphosphine)palladium (1.39 g) in DMF at 50° C. for 15 mm and triethylamine (13.9 mL, 100.0 mmol) was added and the mixture was stirred at an oil bath temperature of 140° C. for 50 mm. The reaction mixture was allowed to cool and concentrated. Aqueous sodium hydrogen carbonate (300 mL) was added, and the product was extracted with ethyl acetate (200 mL×2), dried and concentrated. The residue was subjected to silica gel column chromatography (chloroform-methanol; ethyl acetate-methanol) to give the objective nitro compound of (3-chloro-4-fluorophenyl)-{7-[3-methyl-3-(4-methyl-1-piperazinyl)-1-butynyl]-6-nitro-4-quinazolinyl}amine (3a) (7.25 g, 37%).

後処理

  1. temperaturethe mixture was heated
  2. temperatureunder reflux for 4 hrs
  3. concentrationThe reaction mixture was concentrated to dryness and toluene (150 mL)
  4. additionwas added
  5. concentrationThe mixture was concentrated further
  6. additiondichloromethane (280 mL) was added to the residue
  7. stirringthe mixture was stirred, at 20° C. for 20 min
  8. temperaturecooling
  9. stirringstirring
  10. customwas continued at 20° C
  11. filtrationThe precipitate was collected by filtration
  12. washwashed with hexane (200 mL×2)
  13. customdried under reduced pressure
  14. additionThe obtained solid was added to methanol (1 L)-water (120 mL), and triethylamine (30 mL)
  15. additionwas added
  16. stirringwith stirring under ice-
  17. temperaturecooling
  18. stirringAfter stirring at room temperature for 1 hr
  19. filtrationthe precipitate was collected by filtration
  20. washwashed with water (700 mL×2)
  21. washThe crudely purified substance (65 g) was suspension-washed with acetonitrile (1.2 L)
  22. temperaturewith heating
  23. filtrationcollected by filtration

出典と根拠

ORDレコード
ord-f048417861e84dd5bd93a578934aaaa6
出典データセット
uspto-grants-2007_11
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07294629B2

反応ノート

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