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3-azetidinecarboxylic Acid → Trifluoroacetic acid

HRID 1506422
Notizen
Druckvorschau

Reaktionsgleichung

Reaktionsgleichung von HRID 1506422
[C:1]1([C:7]2[C:11]([C:12]([F:15])([F:14])[F:13])=[C:10]([C:16]3[S:17][C:18]4[C:28]5[C:23](=[CH:24][C:25]([CH:29]=O)=[CH:26][CH:27]=5)[CH2:22][CH2:21][C:19]=4[N:20]=3)[O:9][N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH:31]1[CH2:34][CH:33]([C:35]([OH:37])=[O:36])[CH2:32]1.C([BH3-])#N.[Na+].CC#N.[OH2:45]>CO.ClCCCl.CC(O)=O>[C:1]1([C:7]2[C:11]([C:12]([F:15])([F:13])[F:14])=[C:10]([C:16]3[S:17][C:18]4[C:28]5[C:23](=[CH:24][C:25]([CH2:29][N:31]6[CH2:34][CH:33]([C:35]([OH:37])=[O:36])[CH2:32]6)=[CH:26][CH:27]=5)[CH2:22][CH2:21][C:19]=4[N:20]=3)[O:9][N:8]=2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1.[C:11]([OH:36])([C:12]([F:15])([F:14])[F:13])=[O:45]
KomponentenReaktionsbedingungenVersuchsvorschriftAufarbeitungQuellen und NachweiseNotizen zur Reaktion

Komponenten

9

Edukt 4

HCID 931923-azetidinecarboxylic AcidHCID 5003444Sodium cyanoborohydrideHCID 18373917Acetonitrile--water (1/1)HCID 866699012-(3-Phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[2,1-d]thiazole-7-carbaldehyde

Produkt 2

HCID 6422Trifluoroacetic acidAusbeute 2,279 %
HCID 67170332
1-((2-(3-Phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[2,1-d]thiazol-7-yl)methyl)azetidine-3-carboxylic acid

Reagenzien, Katalysatoren, Lösungsmittel 3

HCID 176Acetic AcidKatalysatorHCID 111,2-DichloroethaneLösungsmittelHCID 887MethanolLösungsmittel

Reaktionsbedingungen

Temperatur
80 °C

Versuchsvorschrift

To a stirring solution of 2-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[2,1-d]thiazole-7-carbaldehyde (Preparation 56F, 352 mg, 0.825 mmol) and azetidine-3-carboxylic acid (100 mg, 0.990 mmol) in MeOH (5 mL) and 1,2-dichloroethane (5.00 mL) was added at room temperature about 3-4 drops of AcOH. The reaction mixture was immersed in an oil bath heated at 80° C. and stirred for 1 h. It was cooled to room temperature and was treated with sodium cyanoborohydride (62.2 mg, 0.990 mmol), which was added in one portion. The reaction mixture was stirred at room temperature for 1 h, concentrated, and half of the material was purified by prep. HPLC (HPLC conditions: Phenomenex Luna C18 5 micron column (250×30 mm); 25-100% CH3CN/water (0.1% TFA); 25 minute gradient; 30 mL/min.) to yield 1-((2-(3-phenyl-4-(trifluoromethyl)isoxazol-5-yl)-4,5-dihydronaphtho[2,1-d]thiazol-7-yl)methyl)azetidine-3-carboxylic acid, TFA (12 mg, 0.019 mmol, 2.279% yield) as a fluffy light yellow solid. The product had an LC ret. time=3.155 min. (condition: Start % B=0, Final % B=100, Gradient Time=4 min, Flow Rate=4 ml/min, Wavelength=220, Solvent Pair=MeOH−H2O−TFA; Solvent A=10% MeOH−90% H2O−0.1% TFA; Solvent B=90% MeOH−10% H2O−0.1% TFA; Column 1=1: Waters Sunfire C18 4.6×50 mm (4 min. grad)); LC/MS M+1=512.12. 1H NMR (400 MHz, CD3OD) δ ppm 7.65 (1H, s), 7.63 (1H, d, J=1.32 Hz), 7.53-7.62 (4H, m), 7.46 (1H, s), 7.41 (1H, dd, J=7.92, 1.76 Hz), 4.42 (2H, s), 4.34 (2H, d, J=3.08 Hz), 4.32 (2H, d, J=1.10 Hz), 3.60-3.70 (1H, m), 3.21 (4H, s).

Aufarbeitung

  1. customThe reaction mixture was immersed in an oil bath
  2. temperatureIt was cooled to room temperature
  3. additionwas added in one portion
  4. stirringThe reaction mixture was stirred at room temperature for 1 h
  5. concentrationconcentrated
  6. customhalf of the material was purified by prep

Quellen und Nachweise

ORD-Eintrag
ord-cd70cfc33d334bfea5c23f89d3928f73
Quelldatensatz
uspto-grants-2015_12
DOI
10.6084/m9.figshare.5104873.v1
Patentnummer
US09216972B2

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