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

HRID 81782
ノート
印刷プレビュー

反応式

HRID 81782 の反応式
[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]
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

7

反応物 4

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

生成物 1

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

試薬・触媒・溶媒 2

HCID 702Ethanol溶媒
HCID 13387N-methyl-2-pyrrolidone溶媒

反応条件

温度
100 °C

実験手順

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.

後処理

  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

出典と根拠

ORDレコード
ord-417b05b48544444bb9046c939acb52f3
出典データセット
uspto-grants-2014_09
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08846705B2

反応ノート

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