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Ammonium Hydroxide → (3R)-3-cyclopropyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propionitrile

HRID 334240
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HRID 334240 반응식
[CH:1]1([C@H:4]([N:8]2[CH:12]=[C:11]([C:13]3[C:14]4[CH:21]=[CH:20][N:19](COCC[Si](C)(C)C)[C:15]=4[N:16]=[CH:17][N:18]=3)[CH:10]=[N:9]2)[CH2:5][C:6]#[N:7])[CH2:3][CH2:2]1.F[B-](F)(F)F.[Li+].[NH4+].[OH-]>CC#N.O>[CH:1]1([C@H:4]([N:8]2[CH:12]=[C:11]([C:13]3[C:14]4[CH:21]=[CH:20][NH:19][C:15]=4[N:16]=[CH:17][N:18]=3)[CH:10]=[N:9]2)[CH2:5][C:6]#[N:7])[CH2:3][CH2:2]1
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참가 물질

6

반응물 3

HCID 14923Ammonium Hydroxide2회HCID 4298216Lithium tetrafluoroborateHCID 68475632(3R)-3-cyclopropyl-3-{4-[7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-pyrazol-1-yl}-propionitrile

생성물 1

HCID 59420134(3R)-3-cyclopropyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propionitrile수율 87.4%

시약·촉매·용매 2

HCID 962
Water
용매
3회
HCID 6342Acetonitrile용매2회

실험 절차

A solution of (3R)-3-cyclopropyl-3-{4-[7-(2-trimethylsilanyl-ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-pyrazol-1-yl}-propionitrile ((R)-29, 102 g, 0.25 mol, 1.0 equiv) in MeCN (900 mL) and H2O (75 mL) was treated with solid lithium tetrafluoroborate (LiBF4, 186.0 g, 2.0 mol, 8.0 equiv) in portions (the reaction temperature increased from 15 to 38° on addition). The resulting reaction mixture was then heated at gentle reflux (light suspension formed) for 20 h. When LCMS showed the cleavage of the SEM group was complete, the reaction mixture was cooled to room temperature and subsequently to 12° before being adjusted to pH 9-10 with addition of an aqueous NH4OH solution (20%, 80 mL). The resulting suspension was stirred at room temperature until LCMS showed no N-hydroxymethyl intermediate (M++H=309) remained, typically within 24-36 h. During this period the pH of the reaction mixture dropped to 7-8, additional aqueous NH4OH solution (20%) was added to readjust the mixture to pH 9-10. The mixture was diluted with acetonitrile (300 mL), filtered, washing solids with acetonitrile (500 mL). The turbid filtrate was concentrated under reduced pressure to remove most of the MeCN to give a thick oil that contained some solids. The mixture was slowly diluted with H2O (500 mL) and the turbid solution was seeded. The solution was then concentrated under reduced pressure at room temperature until a thick suspension had formed. The suspension was further diluted with H2O (1 L) and the resulting suspension was stirred at room temperature for 2 h. The solids were collected by filtration, washed with H2O (2×500 mL) and suction dried on funnel for 1.5 h. 19F NMR showed a small amount of inorganic fluoride present and TLC (5% MeOH/EtOAc) showed a small amount of baseline material existed. Therefore, the crude solids were re-slurried in H2O (1 L) with mechanical stirring for 1 h before being collected by filtration and washed with H2O (500 mL). The wet cake was suction dried on the funnel for 1.5 h then dried in a vacuum oven at 45-50° C. for 16 h to give (3R)-3-cyclopropyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propionitrile ((R)-30, 60.8 g, 69.6 g theoretical, 87.4% yield) as a off-white solid. For (R)-30: C15H14N6 (MW, 278.31), LCMS (EI) m/e 279 (M++H).

후처리

  1. temperatureincreased from 15 to 38° on addition)
  2. customThe resulting reaction mixture
  3. temperaturewas then heated
  4. temperatureat gentle reflux
  5. custom(light suspension formed) for 20 h
  6. additionwas added to readjust the mixture to pH 9-10
  7. filtrationfiltered
  8. washwashing solids with acetonitrile (500 mL)
  9. concentrationThe turbid filtrate was concentrated under reduced pressure
  10. customto remove most of the MeCN
  11. customto give a thick oil that
  12. concentrationThe solution was then concentrated under reduced pressure at room temperature until a thick suspension
  13. customhad formed
  14. stirringthe resulting suspension was stirred at room temperature for 2 h
  15. filtrationThe solids were collected by filtration
  16. washwashed with H2O (2×500 mL) and suction
  17. customdried on funnel for 1.5 h
  18. stirringwith mechanical stirring for 1 h
  19. filtrationbefore being collected by filtration
  20. washwashed with H2O (500 mL)
  21. customdried on the funnel for 1.5 h
  22. customthen dried in a vacuum oven at 45-50° C. for 16 h

출처 및 근거

ORD 기록
ord-195a6c31c2384e27a8b67710cda53aba
출처 데이터셋
uspto-grants-2014_11
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08883806B2

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