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Tetrahydrofuran → 4-(2-Phenylethynyl)benzoic acid

HRID 1670174
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1670174
O[C@@H]1CCN(C(C2C=CC(OC(F)(F)F)=CC=2)=O)[C@H]1C(N[O:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)=O.NCCNCC(NC([C:44]1[CH:49]=[CH:48][C:47]([C:50]2C=CC(CC)=C[CH:51]=2)=[CH:46][CH:45]=1)=O)C(=O)NO.C1C[O:61]CC1>O.CCCCCC.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>[C:47]1([C:50]#[C:51][C:28]2[CH:27]=[CH:26][C:25]([C:24]([OH:23])=[O:61])=[CH:30][CH:29]=2)[CH:48]=[CH:49][CH:44]=[CH:45][CH:46]=1
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

8

Edukt 3

HCID 8028TetrahydrofuranHCID 578970224'-Ethyl-biphenyl-4-carboxylic acid [2-(2-amino-ethylamino)-1-hydroxycarbamoyl-ethyl]-amideHCID 59697601((2r,3r)-3-Hydroxy-1-{[4-(trifluoromethoxy)phenyl]carbonyl}pyrrolidin-2-yl)-n-(phenylmethoxy)carboxamide

Produkt 1

HCID 43089034-(2-Phenylethynyl)benzoic acid

Reagenzien, Katalysatoren, Lösungsmittel 4

HCID 24350
Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)
Katalysator
HCID 178418476HCID 178418476, VerbindungKatalysator
HCID 962WaterLösungsmittel
HCID 8058HexaneLösungsmittel

Reaktionsbedingungen

Temperatur
10 °C

Versuchsvorschrift

The 4-iodo-benzoic acid methyl ester 1 (20.0 g, 76.34 mmol), ethynyl-benzene 2 (8.56 g, 83.96 mmol), PdCl2(PPh3)2 (0.65 g, 0.92 mmol), and CuI (0.35 g, 1.83 mmol) were mixed with THF (110 ml) in a round bottom under argon. The dry THF was sparged with dry, oxygen-free argon for at least 5 min. immediately before use. The reaction was cooled to 10° C. and TEA (16 ml) was added. The cooling bath was removed and the reaction was stirred at RT under argon. After 2.5 h, the reaction was diluted with EtOAc (400 ml) and the solids were filtered off through a pad of celite. The organic filtrate was washed with 1M HCl (60 ml), sat. aq. NaHCO3 (60 ml), water (60 ml), brine (60 ml), dried with Na2SO4, filtered and concentrated under reduced pressure. The crude solid methyl ester was dissolved in MeOH (400 ml), 6M NaOH (30 ml) and water (50 ml). The reaction was stirred at 70° C. until a clear solution was formed (about 1 h). The reaction could be followed by LCMS. The reaction was cooled and diluted with water (500 ml) and hexane (100 ml). The pH was adjusted to pH 6-7. The white solid that formed was collected and washed with water (3×60 ml) and hexane (3×60 ml). The solid 3 was dried in vacuo yielding 17.3 g (approximately quantitative yield in 99% purity).

Aufarbeitung

  1. customThe dry THF was sparged
  2. customwith dry
  3. waitoxygen-free argon for at least 5 min. immediately before use
  4. additionTEA (16 ml) was added
  5. customThe cooling bath was removed
  6. additionthe reaction was diluted with EtOAc (400 ml)
  7. filtrationthe solids were filtered off through a pad of celite
  8. washThe organic filtrate was washed with 1M HCl (60 ml), sat. aq. NaHCO3 (60 ml), water (60 ml), brine (60 ml)
  9. dry with materialdried with Na2SO4
  10. filtrationfiltered
  11. concentrationconcentrated under reduced pressure
  12. dissolutionThe crude solid methyl ester was dissolved in MeOH (400 ml)
  13. stirringThe reaction was stirred at 70° C. until a clear solution
  14. customwas formed (about 1 h)
  15. customThe reaction
  16. temperatureThe reaction was cooled
  17. customThe white solid that formed
  18. customwas collected
  19. washwashed with water (3×60 ml) and hexane (3×60 ml)
  20. dry with materialThe solid 3 was dried in vacuo
  21. customyielding 17.3 g (approximately quantitative yield in 99% purity)

Quellen und Nachweise

ORD-Eintrag
ord-bed8029027a84a5a8491c4d820ce0f53
Quelldatensatz
uspto-grants-2011_08
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US07989660B2

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