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Methyl iodide → Methyl 5-{4-[(4-hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl}-4-pentynoate

HRID 2100204
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HRID 2100204 반응식
C(O)(=O)CCC#C.C([O-])([O-])=O.[K+].[K+].CI.I[C:17]1[CH:22]=[CH:21][C:20]([C:23](=[C:31]2[CH2:36][C:35]([CH3:38])([CH3:37])[CH2:34][C:33]([CH3:40])([CH3:39])[CH2:32]2)[C:24]2[CH:29]=[CH:28][C:27]([OH:30])=[CH:26][CH:25]=2)=[CH:19][CH:18]=1.C(N(CC)C(C)C)(C)C.[C:50]([O:56][CH3:57])(=[O:55])[CH2:51][CH2:52][C:53]#[CH:54].[NH4+].[Cl-]>CN(C=O)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Cu]I.O>[OH:30][C:27]1[CH:26]=[CH:25][C:24]([C:23](=[C:31]2[CH2:32][C:33]([CH3:40])([CH3:39])[CH2:34][C:35]([CH3:38])([CH3:37])[CH2:36]2)[C:20]2[CH:19]=[CH:18][C:17]([C:54]#[C:53][CH2:52][CH2:51][C:50]([O:56][CH3:57])=[O:55])=[CH:22][CH:21]=2)=[CH:29][CH:28]=1
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참가 물질

12

반응물 7

HCID 6328Methyl iodideHCID 11430Potassium CarbonateHCID 224644-Pentynoic acidHCID 25517Ammonium ChlorideHCID 81531DiisopropylethylamineHCID 543061Methyl 4-pentynoateHCID 686545464-[(4-Iodophenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenol

생성물 1

HCID 68654330Methyl 5-{4-[(4-hydroxyphenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenyl}-4-pentynoate수율 76.3%

시약·촉매·용매 4

HCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)촉매HCID 178418476HCID 178418476, 화합물촉매HCID 962Water용매2회HCID 6228Dimethylformamide용매2회

실험 절차

4-Pentynoic acid (0.50 g, 5.0 mmol) was dissolved in DMF (15 mL). To this solution was added K2CO3 (2.76 g, 20 mmol) followed by CH3I (0.95 mL, 15 mmol). The reaction mixture was stirred at room temperature overnight. Water was added to dissolve all solid, and the mixture was extracted with ether (2×75 mL). The organic extracts were combined and washed with saturated NaHCO3, water, brine and dried over Na2SO4, filtered, and the filtrate was concentrated to give the crude methyl 4-pentynoate as colorless oil (0.29 g, 52%). To a degassed solution of 4-[(4-Iodophenyl)(3,3,5,5-tetramethylcyclohexylidene)methyl]phenol (144) (0.25 g, 0.56 mmol) in DMF (5 mL) were added Pd(PPh3)2Cl2 (40 mg, 0.06 mmol), CuI (11 mg, 0.06 mmol), N,N-diisopropylethylamine (0.45 mL, 2.52 mmol) and methyl 4-pentynoate (0.15 g). The reaction mixture was stirred at room temperature overnight, poured into saturated aqueous NH4Cl (15 mL) and water (5 mL), extracted with ethyl acetate (2×50 mL). The combined organic phase washed with water, brine, dried over Na2SO4, filtered, and the filtrate was concentrated to give the crude product as brown oil. The crude product was purified by chromatography on a silica gel column eluted with a gradient from hexanes to 20% EtOAc in hexanes to give a light brown solid. The solid was triturated with hot hexanes containing 1% to afford 184 mg (76%) of the title compound (243) as off-white solid. mp 159-160° C. 1H NMR (400 MHz, CDCl3): δ 0.90 (s, 6H), 0.91 (s, 6H), 1.27 (s, 2H), 1.92 (s, 2H), 1.96 (s, 2H), 2.55-2.65 (m, 2H), 2.65-2.75 (m, 2H), 3.71 (s, 3H), 4.58 (s, 1H), 6.72 (d, J=8.4 Hz, 2H), 7.00 (d, J=8.4 Hz, 2H), 7.06 (d, J=8.2 Hz, 2H), 7.28 (d, J=8.3 Hz, 2H). LCMS (ESI): m/z 431 (M+H)+, 429 (M−H)−.

후처리

  1. dissolutionto dissolve all solid
  2. extractionthe mixture was extracted with ether (2×75 mL)
  3. washwashed with saturated NaHCO3, water, brine
  4. dry with materialdried over Na2SO4
  5. filtrationfiltered
  6. concentrationthe filtrate was concentrated
  7. customto give the crude methyl 4-pentynoate as colorless oil (0.29 g, 52%)
  8. stirringThe reaction mixture was stirred at room temperature overnight
  9. extractionextracted with ethyl acetate (2×50 mL)
  10. washThe combined organic phase washed with water, brine
  11. dry with materialdried over Na2SO4
  12. filtrationfiltered
  13. concentrationthe filtrate was concentrated
  14. customto give the crude product as brown oil
  15. customThe crude product was purified by chromatography on a silica gel column
  16. washeluted with a gradient from hexanes to 20% EtOAc in hexanes
  17. customto give a light brown solid
  18. customThe solid was triturated with hot hexanes containing 1%

출처 및 근거

ORD 기록
ord-7c7efce453cc4506bba339f590cbdb7b
출처 데이터셋
uspto-grants-2009_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07569601B2

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