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Potassium Carbonate → 2-(2-Chloro-6-fluorophenyl)-8-methyl-3-[(7H-purin-6-ylthio)methyl]quinoline

HRID 1948739
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1948739
Cl[C:2]1[C:11]([CH2:12]O)=[CH:10][C:9]2[C:4](=[C:5]([CH3:14])[CH:6]=[CH:7][CH:8]=2)[N:3]=1.[Cl:15][C:16]1[CH:21]=[CH:20][CH:19]=[C:18]([F:22])[C:17]=1B(O)O.[O-]P([O-])([O-])=O.[K+].[K+].[K+].F.[K].P(Br)(Br)Br.C([O-])([O-])=O.[K+].[K+].[SH:46][C:47]1[N:55]=[CH:54][N:53]=[C:52]2[C:48]=1[NH:49][CH:50]=[N:51]2>COCCOC.O.CCOC(C)=O.C(Cl)Cl.CN(C=O)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[Cl:15][C:16]1[CH:21]=[CH:20][CH:19]=[C:18]([F:22])[C:17]=1[C:2]1[C:11]([CH2:12][S:46][C:47]2[N:55]=[CH:54][N:53]=[C:52]3[C:48]=2[NH:49][CH:50]=[N:51]3)=[CH:10][C:9]2[C:4](=[C:5]([CH3:14])[CH:6]=[CH:7][CH:8]=2)[N:3]=1
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

14

Edukt 7

HCID 11430Potassium CarbonateHCID 24614Phosphorus tribromideHCID 62657Potassium Phosphate, TribasicHCID 865104(2-Chloro-8-methylquinolin-3-yl)methanolHCID 35493952-Chloro-6-fluorophenylboronic acidHCID 53443437Potassium fluoride, 99%, spray-dried
HCID 178527888
HCID 178527888, Verbindung

Produkt 1

HCID 441264182-(2-Chloro-6-fluorophenyl)-8-methyl-3-[(7H-purin-6-ylthio)methyl]quinolineAusbeute 45 %

Reagenzien, Katalysatoren, Lösungsmittel 6

HCID 178418397HCID 178418397, VerbindungKatalysatorHCID 962WaterLösungsmittelHCID 6228DimethylformamideLösungsmittelHCID 6344DichloromethaneLösungsmittelHCID 80711,2-DimethoxyethaneLösungsmittelHCID 8857Ethyl AcetateLösungsmittel2×

Reaktionsbedingungen

Temperatur
120 °C

Versuchsvorschrift

To a solution of (2-chloro-8-methylquinolin-3-yl)methanol (250 mg, 1.21 mmol) in DME (4 mL) and water (1 mL) was added 2-chloro-6-fluorophenylboronic acid (230 mg, 1.32 mmol), potassium phosphate tribasic (306 mg, 1.44 mmol), potassium hydrogenfluoride (188 mg, 2.4 mmol) and Pd(PPh3)4 (69 mg, 0.06 mmol). The reaction mixture was heated to 120° C. under microwave irradiation for 1 h. The product was diluted with EtOAc (30 mL) and washed with water (10 mL). The organic layer was separated, dried (MgSO4), filtered and concentrated in vacuo to give a yellow oil. Purification by column chromatography (SiO2, 0-50% EtOAc in heptane) followed by preparative HPLC (Method 1) gave a white solid. To a solution of this solid (150 mg) in DCM (7 mL) was added phosphorus tribromide (0.2 mL, 2.48 mmol). The mixture was stirred at r.t. for 3 h and partitioned between DCM (50 mL) and 10% aqueous K2CO3 solution (20 mL). The organic layer was separated, dried (MgSO4) and the solvent removed in vacuo to give a clear oil. To a solution of this oil in DMF (7 mL) was added K2CO3 (72 mg, 0.52 mmol) and 6-mercaptopurine (88 mg, 0.52 mmol) and the mixture stirred at r.t. for 18 h. The reaction mixture was diluted with EtOAc (100 mL) and washed with water (7×30 mL). The organic layer was separated, dried (MgSO4) and the solvent was removed in vacuo to give the title compound (102 mg, 19%) as a white solid. δH (DMSO-d6) 13.46 (br s, 1H), 8.64 (s, 1H), 8.57 (s, 1H), 8.41 (s, 1H), 7.89 (d, J 6 Hz, 1H), 7.65 (d, J 6 Hz, 1H), 7.56 (t, J 6 Hz, 1H), 7.40-7.50 (m, 2H), 7.24-7.30 (m, 1H), 4.64-4.72 (m, 2H), 2.64 (s, 3H). LCMS (ES+) 436.2 (M+H)+, RT 3.77 minutes (Method 3).

Aufarbeitung

  1. washwashed with water (10 mL)
  2. customThe organic layer was separated
  3. dry with materialdried (MgSO4)
  4. filtrationfiltered
  5. concentrationconcentrated in vacuo
  6. customto give a yellow oil
  7. customPurification by column chromatography (SiO2, 0-50% EtOAc in heptane)
  8. customgave a white solid
  9. custompartitioned between DCM (50 mL) and 10% aqueous K2CO3 solution (20 mL)
  10. customThe organic layer was separated
  11. dry with materialdried (MgSO4)
  12. customthe solvent removed in vacuo
  13. customto give a clear oil
  14. stirringthe mixture stirred at r.t. for 18 h
  15. washwashed with water (7×30 mL)
  16. customThe organic layer was separated
  17. dry with materialdried (MgSO4)
  18. customthe solvent was removed in vacuo

Quellen und Nachweise

ORD-Eintrag
ord-f2eadee9202f4cb4877f63fa61d6ce62
Quelldatensatz
uspto-grants-2013_03
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08399483B2

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