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

HRID 1592938
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HRID 1592938 반응식
[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]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

9

반응물 4

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

생성물 1

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

시약·촉매·용매 4

HCID 3776
Isopropanol
용매
HCID 6228Dimethylformamide용매
HCID 6344Dichloromethane용매
HCID 8058Hexane용매

실험 절차

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%).

후처리

  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

출처 및 근거

ORD 기록
ord-f048417861e84dd5bd93a578934aaaa6
출처 데이터셋
uspto-grants-2007_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07294629B2

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