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Hydrochloric Acid → 3-methylbenzo[c][1,2]oxaborole-1,5(3H)-diol

HRID 1020804
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1020804
Br[C:2]1[CH:14]=[CH:13][C:5]([O:6]C2CCCCO2)=[CH:4][C:3]=1[CH:15]([O:17]C1CCCCO1)[CH3:16].[Li]CCCC.[B:29](OC(C)C)(OC(C)C)[O:30]C(C)C.Cl>C1COCC1>[CH3:16][CH:15]1[O:17][B:29]([OH:30])[C:2]2[CH:14]=[CH:13][C:5]([OH:6])=[CH:4][C:3]1=2
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

6

Edukt 4

HCID 313Hydrochloric AcidHCID 21531Triisopropyl borate2×HCID 667266492-(4-bromo-3-(1-(tetrahydro-2H-pyran-2-yloxy)ethyl)phenoxy)tetrahydro-2H-pyranHCID 178418339Butyllithium

Produkt 1

HCID 580800543-methylbenzo[c][1,2]oxaborole-1,5(3H)-diolAusbeute 81,5 %

Reagenzien, Katalysatoren, Lösungsmittel 1

HCID 8028TetrahydrofuranLösungsmittel

Reaktionsbedingungen

Temperatur
-78 °C

Versuchsvorschrift

A solution of 2-(4-bromo-3-(1-(tetrahydro-2H-pyran-2-yloxy)ethyl)phenoxy)tetrahydro-2H-pyran (4.38 g, 11.3 mmol) in anhydrous THF (11 mL) was made before cooling the reaction mixture on a −78° C. bath. Reaction mixture was then treated, drop-wise, with n-BuLi (8.48 mL, 13.6 mmol) and allowed to stir for 1 hr before (i-PrO)3B (3.9 mL, 17 mmol) was added via syringe. After the addition of (i-PrO)3B, the reaction mixture was warmed to room temperature and allowed to stir for 21 hr. Cyclization of the bicyclic ring was done in situ by the addition of 7 mL of 6 M HCl. The mixture was stirred for 3 h before quenching the reaction with equal volume of concentrated NH4Cl(aq) and EtOAc (1:1, 20 mL). The layers were separated and the aqueous layer was further extracted with equal volume of EtOAc before the organic layers were combined and dried over anhydrous Na2SO4 and filtered. The solvent was removed under reduced pressure. The residue was purified by silica gel column using Combiflash give 3-methylbenzo[c][1,2]oxaborole-1,5(3H)-diol (1.51 g, 81%). 1H-NMR (400 MHz, DMSO-d6) δ (ppm) 1.32 (d, J=5.1 Hz, 3H), 5.03-5.08 (m, 2H), 6.68 (s, 1H), 6.71 (dd, J=6.0, 1.5 Hz, 1H), 7.45 (d, J=6.0 Hz, 1H), 8.57 (s, 1H), 9.71 (s, 1H).

Aufarbeitung

  1. customReaction mixture
  2. additionwas then treated
  3. additionwas added via syringe
  4. temperaturethe reaction mixture was warmed to room temperature
  5. stirringThe mixture was stirred for 3 h
  6. custombefore quenching
  7. customthe reaction with equal volume of concentrated NH4Cl(aq) and EtOAc (1:1, 20 mL)
  8. customThe layers were separated
  9. extractionthe aqueous layer was further extracted with equal volume of EtOAc before the organic layers
  10. dry with materialdried over anhydrous Na2SO4
  11. filtrationfiltered
  12. customThe solvent was removed under reduced pressure
  13. customThe residue was purified by silica gel column

Quellen und Nachweise

ORD-Eintrag
ord-486326b7dcfa4ede9e7ba360f7e8282b
Quelldatensatz
uspto-grants-2014_05
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08716478B2

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