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Benzenamine hydrochloride (1:1) → 5-(2-Isopropyl-4-methoxy-5-nitro-phenoxy)-pyrimidine-2,4-diamine

HRID 81782
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HRID 81782 반응식
[CH:1]([C:4]1[CH:13]=[C:12]([O:14][CH3:15])[C:11]([N+:16]([O-:18])=[O:17])=[CH:10][C:5]=1[O:6][CH2:7][C:8]#[N:9])([CH3:3])[CH3:2].CC(O[CH:24]([N:28]([CH3:30])C)[N:25](C)C)(C)C.Cl.[NH2:32]C1C=CC=CC=1.C(=O)(O)O.NC(N)=N>CCO.CN1C(=O)CCC1>[CH:1]([C:4]1[CH:13]=[C:12]([O:14][CH3:15])[C:11]([N+:16]([O-:18])=[O:17])=[CH:10][C:5]=1[O:6][C:7]1[C:24]([NH2:25])=[N:28][C:30]([NH2:32])=[N:9][CH:8]=1)([CH3:3])[CH3:2]
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참가 물질

7

반응물 4

HCID 8870Benzenamine hydrochloride (1:1)2회HCID 79885tert-Butoxy bis(dimethylamino)methaneHCID 286947Carbonic acid-guanidine (1:1)HCID 59598723(2-Isopropyl-4-methoxy-5-nitro-phenoxy)-acetonitrile

생성물 1

HCID 595985755-(2-Isopropyl-4-methoxy-5-nitro-phenoxy)-pyrimidine-2,4-diamine수율 71.8%

시약·촉매·용매 2

HCID 702Ethanol용매
HCID 13387N-methyl-2-pyrrolidone용매

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온도
100 °C

실험 절차

A mixture of (2-isopropyl-4-methoxy-5-nitro-phenoxy)-acetonitrile (8.785 g, 35.5 mmol) and Brederick's reagent (14.6 mL, 70.9 mmol) was warmed to 100° C. After 45 min the mixture was evaporated under reduced pressure (50° C., 50 mtorr) to give an orange solid. The solid was added to a solution of aniline hydrochloride (9.19 g, 70.9 mmol) in 150 mL of EtOH. The mixture was warmed to reflux. After 16 hr additional aniline hydrochloride (4.596 g, 35.5 mmol) was added mixture was continued at reflux for 4 h. The solution was concentrated in vacuo and poured into H2O. The mixture was extracted with ethyl acetate, washed with H2O, washed with brine, dried over Na2SO4, and concentrated in vacuo to afford a yellow-green solid. This crude product was added to a mixture of 200 mL NMP and guanidine carbonate (17.70 g, 98 mmol) and warmed to 130° C. After 5 hours the mixture was cooled then poured onto 2 l of an ice/H2O mixture. The resulting precipitate was filtered, washed with H2O and dried under vacuum (50° C.). The crude solid was recrystallized from EtOH to afford 5-(2-isopropyl-4-methoxy-5-nitro-phenoxy)-pyrimidine-2,4-diamine (8.14 g, 63%, 3 steps) as a yellow crystalline solid (solvated 1:1 with EtOH). (M+H)+=320.

후처리

  1. customAfter 45 min the mixture was evaporated under reduced pressure (50° C., 50 mtorr)
  2. customto give an orange solid
  3. temperatureThe mixture was warmed to reflux
  4. temperatureat reflux for 4 h
  5. concentrationThe solution was concentrated in vacuo
  6. additionpoured into H2O
  7. extractionThe mixture was extracted with ethyl acetate
  8. washwashed with H2O
  9. washwashed with brine
  10. dry with materialdried over Na2SO4
  11. concentrationconcentrated in vacuo
  12. customto afford a yellow-green solid
  13. temperaturewarmed to 130° C
  14. temperatureAfter 5 hours the mixture was cooled
  15. filtrationThe resulting precipitate was filtered
  16. washwashed with H2O
  17. customdried under vacuum (50° C.)
  18. customThe crude solid was recrystallized from EtOH

출처 및 근거

ORD 기록
ord-417b05b48544444bb9046c939acb52f3
출처 데이터셋
uspto-grants-2014_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08846705B2

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