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Hydrochloric Acid → AZ-12971554

HRID 1642758
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1642758
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([N:17]2[CH:21]=[N:20][N:19]=[N:18]2)=[C:6]([CH:16]=1)[CH2:7][NH:8][C:9](=[O:15])OC(C)(C)C.Cl.[OH-].[Na+].[F:25][C:26]1[CH:31]=[CH:30][C:29]([C@@H:32]([OH:43])[C:33]([N:35]2[C@H:39](C(O)=O)[CH2:38][CH:37]=[N:36]2)=[O:34])=[CH:28][CH:27]=1.CN1CCOCC1.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F>C(#N)C.CCOC(C)=O.CC(OC)(C)C.O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([N:17]2[CH:21]=[N:20][N:19]=[N:18]2)=[C:6]([CH:16]=1)[CH2:7][NH:8][C:9]([C@H:39]1[N:35]([C:33](=[O:34])[C@@H:32]([C:29]2[CH:30]=[CH:31][C:26]([F:25])=[CH:27][CH:28]=2)[OH:43])[N:36]=[CH:37][CH2:38]1)=[O:15]
KomponentenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

11

Edukt 6

HCID 313Hydrochloric AcidHCID 79724-MethylmorpholineHCID 14798Sodium HydroxideHCID 2733207O-(Benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborateHCID 57425264HCID 57425264, VerbindungHCID 58017528HCID 58017528, Verbindung

Produkt 1

HCID 44537923AZ-12971554Ausbeute 88 %

Reagenzien, Katalysatoren, Lösungsmittel 4

HCID 962WaterLösungsmittelHCID 6342AcetonitrileLösungsmittelHCID 8857Ethyl AcetateLösungsmittelHCID 15413tert-Butyl methyl etherLösungsmittel

Versuchsvorschrift

In an open vessel, tert-butyl 5-chloro-2-(1H-tetrazol-1-yl)benzylcarbamate (14 g, 45.20 mmol, prepared as described in J. Med. Chem. 2004, 47, 2995, was suspended in acetonitrile (80 mL). HCl (6 M aqueous solution, 37.7 mL, 225.99 mmol) was added and the mixture was then stirred at room temperature for 4 hours. Water (200 mL) and TBME (100 mL) were added. To the aqueous phase and under ice-cooling was added EtOAc (200 mL) followed by slow addition of 2 M NaOH (aq., 130 mL). The organic phase was then washed with water (100 mL). To the EtOAc solution (220 mL) containing the crude (5-chloro-2-(1H-tetrazol-1-yl)phenyl)methanamine was then added (5S)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyacetyl]-4,5-dihydro-1H-pyrazole-5-carboxylic acid (7.53 g, 28.28 mmol) followed by the addition of N-methylmorpholine (4.66 mL, 42.43 mmol). To this clear homogenous solution was then added TBTU (10.90 g, 33.94 mmol) in one portion. The mixture was then stirred at room temperature over night. The precipitate formed was filtrated and then washed with TBME (100 mL). After drying in vacuo, the desired compound was obtained as a solid (7.65 g, 59%). The mother liquor was diluted with EtOAc and washed with Na2CO3 (aq., sat), water and 1 M HCl (aq.). Crystallization from CH3CN/water gave 4.59 g of the title compound. Total yield 88%. 1H NMR (600 MHz, CD3CN) δ 2.93 (ddd, 1H), 3.10 (ddd, 1H), 4.15-4.19 (m, 2H), 4.25 (dd, 1H), 4.60 (dd, 1H), 5.73-5.76 (m, 1H), 6.97-6.99 (m, 1H), 7.07-7.10 (m, 2H), 7.28-7.30 (m, 1H), 7.42-7.46 (m, 3H), 7.54-7.56 (m, 1H), 7.71 (d, 1H), 9.20 (s, 1H).

Aufarbeitung

  1. temperatureTo the aqueous phase and under ice-cooling
  2. washThe organic phase was then washed with water (100 mL)
  3. additionTo the EtOAc solution (220 mL) containing the crude (5-chloro-2-(1H-tetrazol-1-yl)phenyl)methanamine
  4. stirringThe mixture was then stirred at room temperature over night
  5. customThe precipitate formed
  6. filtrationwas filtrated
  7. washwashed with TBME (100 mL)
  8. customAfter drying in vacuo

Quellen und Nachweise

ORD-Eintrag
ord-993755b02a484d65b6f3aef32bc22974
Quelldatensatz
uspto-grants-2012_02
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US08119673B2

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