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Sodium Sulfate → 2-{[3-(2-Chloro-phenyl)-6-fluoro-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-amino}-nicotinonitrile

HRID 1169265
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Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1169265
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:17](=[O:18])[C:16]2[C:11](=[CH:12][CH:13]=[C:14]([F:19])[CH:15]=2)[N:10]=[C:9]1[CH:20]=O.[NH2:22][C:23]1[N:30]=[CH:29][CH:28]=[CH:27][C:24]=1[C:25]#[N:26].S([O-])([O-])(=O)=O.[Na+].[Na+].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>C(O)(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:17](=[O:18])[C:16]2[C:11](=[CH:12][CH:13]=[C:14]([F:19])[CH:15]=2)[N:10]=[C:9]1[CH2:20][NH:22][C:23]1[N:30]=[CH:29][CH:28]=[CH:27][C:24]=1[C:25]#[N:26]
KomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

6

Edukt 4

HCID 24436Sodium SulfateHCID 8182592-Amino-3-cyanopyridineHCID 5049666Sodium triacetoxyborohydrideHCID 106858093-(2-Chlorophenyl)-6-fluoro-3,4-dihydroquinazolin-4-one-2-carboxaldehyde

Produkt 1

HCID 103097692-{[3-(2-Chloro-phenyl)-6-fluoro-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-amino}-nicotinonitrile

Reagenzien, Katalysatoren, Lösungsmittel

1
HCID 176Acetic AcidLösungsmittel

Versuchsvorschrift

A mixture of 3-(2-chloro-phenyl)-6-fluoro-3,4-dihydro-quinazolin-4-one-2-carboxaldehyde (0.439 g,1.45 mmol), 2-aminonicotinonitrile (0.150 g,1.26 mmol) and anhydrous sodium sulfate (2.1 g, 14.5 mmol) in acetic acid (10 mL) was stirred at ambient temperature for 24 hours. The mixture was now warmed to 80° C. for 24 hours. The reaction was cooled to ambient temperature and sodium triacetoxyborohydride (1.3 g, 6.13 mmol) was added portionwise. The reaction was stirred for 16 hours and then quenched by carefully pouring it into a mixture of saturated aqueous sodium bicarbonate (150 mL) and ethyl acetate (20 mL). This quenching solution was stirred 30 min. The phases were separated and the organic layer was washed with brine, dried over magnesium sulfate and concentrated. The residue was flash chromatographed on silica gel (50 g) with elution proceeding as follows: 20% ethyl acetate/hexane (350 mL), nil; 30% ethyl acetate/hexane (350 mL), unweighed 3-(2-chloro-phenyl)-6-fluoro-3,4-dihydro-quinazolin-4-one-2-methanol; 40% ethyl acetate/hexane (400 mL), impure product. This partially purified product was flash chromatographed on silica gel (20 g) with elution proceeding as follows: 5% ethyl acetate/hexane (1000 mL), nil; 10% ethyl acetate/hexane (1000 mL), nil; 15% ethyl acetate/hexane (750 mL), nil; (500 mL), unweighed impurity; 20% ethyl acetate/hexane (1000 mL), nil; (1000 mL), unweighed impurity; 30% ethyl acetate/hexane (600 mL), 0.050 g (10%) of 2-{[3-(2-chloro-phenyl)-6-fluoro-4-oxo-3,4-dihydro-quinazolin-2-ylmethyl]-amino}-nicotinonitrile as a light tan solid which had: mp 145-150° C.; 1H NMR δ 8.16 (d, J=5 Hz, 1H), 7.93 (dd, J=3, 8 Hz, 1H), 7.84 (dd, J=5, 9 Hz, 1H), 7.71-7.63 (m, 2H), 7.56-7.51 (m, 3H), 7.40 (d, J=7 Hz, 1H), 6.85 (s, 1H), 6.62 (dd, J=5, 7 Hz, 1H), 4.23 (ABq, Δv1-3=74 Hz, J=19 Hz, 2H); APCI MS m/z=406.2 (P+1).

Aufarbeitung

  1. temperatureThe mixture was now warmed to 80° C. for 24 hours
  2. temperatureThe reaction was cooled to ambient temperature
  3. stirringThe reaction was stirred for 16 hours
  4. customquenched
  5. additionby carefully pouring it
  6. additioninto a mixture of saturated aqueous sodium bicarbonate (150 mL) and ethyl acetate (20 mL)
  7. stirringThis quenching solution was stirred 30 min
  8. customThe phases were separated
  9. washthe organic layer was washed with brine
  10. dry with materialdried over magnesium sulfate
  11. concentrationconcentrated
  12. customchromatographed on silica gel (50 g) with elution proceeding
  13. customchromatographed on silica gel (20 g) with elution proceeding

Quellen und Nachweise

ORD-Eintrag
ord-a74d4ff0cc4c4b019896a2b925b52d0a
Quelldatensatz
uspto-grants-2003_09
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US06627755B1

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