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Sodium triacetoxyborohydride → 2-(1-(1-(3-Fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-ylidene)acetonitrile

HRID 1508353
Notes
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Reaction equation

HRID 1508353 reaction equation
Cl.[NH:2]1[CH2:5][C:4](=[CH:6][C:7]#[N:8])[CH2:3]1.[F:9][C:10]1[C:24]([C:25]([F:28])([F:27])[F:26])=[N:23][CH:22]=[CH:21][C:11]=1[C:12]([N:14]1[CH2:19][CH2:18][C:17](=O)[CH2:16][CH2:15]1)=[O:13].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>C(Cl)Cl>[F:9][C:10]1[C:24]([C:25]([F:27])([F:26])[F:28])=[N:23][CH:22]=[CH:21][C:11]=1[C:12]([N:14]1[CH2:15][CH2:16][CH:17]([N:2]2[CH2:5][C:4](=[CH:6][C:7]#[N:8])[CH2:3]2)[CH2:18][CH2:19]1)=[O:13]
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

5

Reactant 3

HCID 5049666Sodium triacetoxyborohydrideHCID 553004403-Cyanomethyleneazetidinium chlorideHCID 584313981-(3-Fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-one

Product 1

HCID 903866512-(1-(1-(3-Fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-ylidene)acetonitrileYield 74.8%

Reagents, catalysts & solvents 1

HCID 6344
Dichloromethane
Solvent

Procedure

To a 0.25-L flask equipped with a nitrogen inlet, a thermocouple, and a magnetic stirrer were added 2-(azetidin-3-ylidene)acetonitrile hydrochloride (2a, 4.5 g, 34.46 mmol), 1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-one (7, 10 g, 34.46 mmol, 1.0 equiv), and methylenechloride (100 mL) at ambient temperature and the resulting mixture was then treated with sodium triacetoxyborohydride (14.6 g, 68.93 mmol, 2.0 equiv) at ambient temperature. The reaction mixture was stirred at ambient temperature for 2 hours before being quenched with saturated sodium bicarbonate (NaHCO3) aqueous solution (50 mL). The two phases were separated and the aqueous phase was extracted with dichloromethane (200 mL). The combined organic phase was washed with water (50 mL) and brine (50 mL) and concentrated under reduced pressure to afford the crude desired product (10), which was purified by column chromatography (SiO2, 0-10% of ethyl acetate in hexane gradient elution) to afford 2-(1-(1-(3-fluoro-2-(trifluoromethyl)isonicotinoyl)piperidin-4-yl)azetidin-3-ylidene)acetonitrile (10, 9.5 g, 12.7 g theoretical, 74.8%) as a white solid. For 10: 1H NMR (400 MHz, CDCl3) δ 8.57 (d, J=4.7 Hz, 1H), 7.54 (t, J=4.6 Hz, 1H), 5.29 (p, J=2.4 Hz, 1H), 4.18-4.08 (m, 1H), 4.08-4.03 (m, 2H), 3.98-3.94 (m, 2H), 3.57-3.39 (m, 2H), 3.17-3.04 (m, 1H), 2.56 (tt, J=7.4, 3.5 Hz, 1H), 1.86-1.77 (m, 1H), 1.75-1.64 (m, 1H), 1.54-1.43 (m, 1H), 1.43-1.31 (m, 1H) ppm; 13C NMR (101 MHz, CDCl3) δ 161.34, 160.73, 152.62 (d, J=269.1 Hz), 145.75 (d, J=6.1 Hz), 136.73 (qd, J=36.1, 12.0 Hz), 134.56 (d, J=16.9 Hz), 126.89, 120.58 (qd, J=275.0, 4.9 Hz), 115.11, 92.04, 62.05, 60.57 (2C), 44.47, 39.42, 29.38, 28.47 ppm; C17H16F4N40 (MW 368.33), LCMS (EI) m/e 369 (M++H).

Workup

  1. customTo a 0.25-L flask equipped with a nitrogen inlet
  2. custombefore being quenched with saturated sodium bicarbonate (NaHCO3) aqueous solution (50 mL)
  3. customThe two phases were separated
  4. extractionthe aqueous phase was extracted with dichloromethane (200 mL)
  5. washThe combined organic phase was washed with water (50 mL) and brine (50 mL)
  6. concentrationconcentrated under reduced pressure
  7. customto afford the crude desired product (10), which
  8. customwas purified by column chromatography (SiO2, 0-10% of ethyl acetate in hexane gradient elution)

Sources & evidence

ORD record
ord-31e829cf01954314b53e6c3a2887c50e
Source dataset
uspto-grants-2015_12
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US09221845B2

Reaction notes

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