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Acetic Acid → 5-(2-fluoro-3-pyridinyl)-1-(3-{(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-3-yl}propyl)-2,4(1H,3H)-pyrimidinedione

HRID 12800
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인쇄 미리보기

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HRID 12800 반응식
CO[CH:3](OC)[CH2:4][CH2:5][N:6]1[CH:11]=[C:10]([C:12]2[C:13]([F:18])=[N:14][CH:15]=[CH:16][CH:17]=2)[C:9](=[O:19])[NH:8][C:7]1=[O:20].Cl.C(N(CC)CC)C.C(O)(=O)C.[F:35][C:36]([F:50])([F:49])[C:37]1[CH:42]=[CH:41][C:40]([C@:43]23[CH2:48][C@H:47]2[CH2:46][NH:45][CH2:44]3)=[CH:39][CH:38]=1.[Na]>O1CCCC1.C([O-])(O)=O.[Na+]>[F:18][C:13]1[C:12]([C:10]2[C:9](=[O:19])[NH:8][C:7](=[O:20])[N:6]([CH2:5][CH2:4][CH2:3][N:45]3[CH2:46][C@H:47]4[C@:43]([C:40]5[CH:39]=[CH:38][C:37]([C:36]([F:35])([F:50])[F:49])=[CH:42][CH:41]=5)([CH2:48]4)[CH2:44]3)[CH:11]=2)=[CH:17][CH:16]=[CH:15][N:14]=1
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참가 물질

9

반응물 6

HCID 176Acetic AcidHCID 313Hydrochloric AcidHCID 8471TriethylamineHCID 5360545SodiumHCID 58994168HCID 58994168, 화합물HCID 59337591(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

생성물 1

HCID 24759338
5-(2-fluoro-3-pyridinyl)-1-(3-{(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-3-yl}propyl)-2,4(1H,3H)-pyrimidinedione
수율 93.1%

시약·촉매·용매 2

HCID 8028Tetrahydrofuran용매2회HCID 516892Sodium Bicarbonate용매

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온도
0 °C

실험 절차

To a solution of 1-[3,3-bis(methyloxy)propyl]-5-(2-fluoro-3-pyridinyl)-2,4(1H,3H)-pyrimidinedione (Prep89, 133 mg, 0.430 mmol) in Tetrahydrofuran (THF) (4 ml) at ambient temperature under an Argon atmosphere, hydrochloric acid 2M solution (0.5 ml, 1.000 mmol) was added and the reaction mixture stirred for 5 h. Volatiles were evaporated at rotary (cold bath) and the residue was taken up with triethylamine (0.240 ml, 1.720 mmol) and 4 ml of THF and the slurry was re-evaporated to dryness. The crude obtained was directly used in the next step without any further purification. It was diluted with Acetonitrile (4.00 ml) and to the mixture was added acetic acid (0.025 ml, 0.430 mmol) followed by (1S,5R)-1-(4-trifluoromethyl-phenyl)-3-aza-bicyclo[3.1.0]hexane (Prep4, 98 mg, 0.430 mmol). The resulting mixture stirred at ambient temperature under an Argon atmosphere for 20 minutes then the mixture was cooled down to 0° C. and sodium triacetoxyboronhydride (137 mg, 0.645 mmol) was added in one portion. The reaction mixture was stirred overnight allowing the Temperature to reach gradually ambient. Reaction mixture was diluted with NaHCO3 saturated solution (5 mL) and extracted with AcOEt (3×20 mL). Combined organics were dried over Na2SO4 and evaporated to dryness to get crude material as thick yellow oil (300 mg) that was purified by SiO2 flash chromatography eluting with AcOEt/NH4OH from 100/0 to 96/4 (TLC Rf=0.35 AcOEt/NH4OH 96/4). Evaporation of the solvent afforded the title compound (190 mg) as white foam.

후처리

  1. customVolatiles were evaporated at rotary (cold bath)
  2. customthe slurry was re-evaporated to dryness
  3. customThe crude obtained
  4. customwas directly used in the next step without any further purification
  5. additionIt was diluted with Acetonitrile (4.00 ml) and to the mixture
  6. stirringThe resulting mixture stirred at ambient temperature under an Argon atmosphere for 20 minutes
  7. stirringThe reaction mixture was stirred overnight
  8. customReaction mixture
  9. extractionextracted with AcOEt (3×20 mL)
  10. dry with materialCombined organics were dried over Na2SO4
  11. customevaporated to dryness
  12. customto get crude material as thick yellow oil (300 mg) that
  13. customwas purified by SiO2 flash chromatography
  14. washeluting with AcOEt/NH4OH from 100/0 to 96/4 (TLC Rf=0.35 AcOEt/NH4OH 96/4)
  15. customEvaporation of the solvent

출처 및 근거

ORD 기록
ord-802650a7451a4ada86eba2ca7020aa22
출처 데이터셋
uspto-grants-2010_06
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07727988B2

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