StartseiteMCPWorkbenchSkills
StartseiteWorkbenchBenachrichtigungenMein Bereich
llms.txt · MCP-AnleitungDatenschutz · Nutzungsbedingungen · Supportv1.8.0
  1. Startseite
  2. /Reaktion

Sodium Thiosulfate → 2-(difluoro(5-fluoropyridin-2-yl)methyl)-8-ethyl-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine

HRID 473188
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 473188
[F:1][C:2]([F:24])([C:17]1[CH:22]=[CH:21][C:20]([F:23])=[CH:19][N:18]=1)[C:3]1[N:12]=[C:11](SC)[C:10]2[C:5](=[C:6]([CH2:15][CH3:16])[CH:7]=[CH:8][CH:9]=2)[N:4]=1.ClC1C=CC=C(C(OO)=O)C=1.S([O-])([O-])(=O)=S.[Na+].[Na+].C(=O)(O)[O-].[Na+].[CH3:48][C:49]1[NH:53][N:52]=[C:51]([NH2:54])[CH:50]=1>C(Cl)Cl.C1COCC1>[F:1][C:2]([F:24])([C:17]1[CH:22]=[CH:21][C:20]([F:23])=[CH:19][N:18]=1)[C:3]1[N:12]=[C:11]([NH:54][C:51]2[CH:50]=[C:49]([CH3:48])[NH:53][N:52]=2)[C:10]2[C:5](=[C:6]([CH2:15][CH3:16])[CH:7]=[CH:8][CH:9]=2)[N:4]=1
KomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

8

Edukt 5

HCID 24477Sodium ThiosulfateHCID 70297m-Chloroperbenzoic acidHCID 931461H-Pyrazol-3-amine, 5-methyl-HCID 516892Sodium BicarbonateHCID 666095022-(Difluoro(5-fluoropyridin-2-yl)methyl)-8-ethyl-4-(methylthio)quinazoline

Produkt 1

HCID 56848755
2-(difluoro(5-fluoropyridin-2-yl)methyl)-8-ethyl-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
Ausbeute 36,1 %

Reagenzien, Katalysatoren, Lösungsmittel 2

HCID 6344DichloromethaneLösungsmittel2×HCID 8028TetrahydrofuranLösungsmittel

Versuchsvorschrift

To 2-(difluoro(5-fluoropyridin-2-yl)methyl)-8-ethyl-4-(methylthio)quinazoline (193 mg, 0.55 mmol) in DCM (5 mL) at 0° C. was added 3-chloroperbenzoic acid (70%, 218 mg, 0.89 mmol) and the mixture stirred for 40 min. The mixture was diluted with DCM and then aq sodium thiosulfate was added, followed by addition of saturated aq sodium bicarbonate solution. The organic layer was separated, dried over sodium sulfate, and concentrated under reduced pressure. To the residue were added THF (3 mL) and 5-methyl-1H-pyrazol-3-amine (163 mg, 1.67 mmol) and the mixture was stirred at rt for 4 days. The mixture was concentrated under reduced pressure and purified by preparative HPLC (Varian diphenyl reverse phase column, eluted with gradient of solvent B=0.05% AcOH/ACN and solvent A=5% ACN/0.05% AcOH/H2O) to afford 2-(difluoro(5-fluoropyridin-2-yl)methyl)-8-ethyl-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine (79 mg, 36%). 1H NMR (300 MHz, DMSO-d6) δ ppm 1.21 (t, J=7.44 Hz, 3H) 2.19 (s, 3H) 3.05 (q, J=7.35 Hz, 2H) 6.03 (s, 1H) 7.55 (t, J=7.82 Hz, 1H) 7.74 (d, J=6.97 Hz, 1H) 7.95-8.06 (m, 2H) 8.51 (d, J=8.10 Hz, 1H) 8.67 (s, 1H) 10.58 (br s, 1H) 12.16 (br s, 1H); LC-MS (ESI) m/z 399 (M+H)+.

Aufarbeitung

  1. customThe organic layer was separated
  2. dry with materialdried over sodium sulfate
  3. concentrationconcentrated under reduced pressure
  4. stirringthe mixture was stirred at rt for 4 days
  5. concentrationThe mixture was concentrated under reduced pressure
  6. custompurified by preparative HPLC (Varian diphenyl reverse phase column
  7. washeluted with gradient of solvent B=0.05% AcOH/ACN and solvent A=5% ACN/0.05% AcOH/H2O)

Quellen und Nachweise

ORD-Eintrag
ord-e3f7cd0a1fbc4ae8bc72837c94dc82fd
Quelldatensatz
uspto-grants-2014_01
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08633207B2

Notizen zur Reaktion

Wird geladen…

Auf dieser SeiteKomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion