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Triethylamine → (S)-2-chloro-5-fluoro-6-((1-hydroxy-3,3-dimethylbutan-2-yl)amino)nicotinonitrile

HRID 1055084
Notes
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Reaction equation

HRID 1055084 reaction equation
[Cl:1][C:2]1[C:7]([C:8]#[N:9])=[CH:6][C:5]([F:10])=[C:4](F)[N:3]=1.[NH2:12][C@@H:13]([C:16]([CH3:19])([CH3:18])[CH3:17])[CH2:14][OH:15].C(N(CC)CC)C>CC#N.C1COCC1>[Cl:1][C:2]1[N:3]=[C:4]([NH:12][C@@H:13]([C:16]([CH3:19])([CH3:18])[CH3:17])[CH2:14][OH:15])[C:5]([F:10])=[CH:6][C:7]=1[C:8]#[N:9]
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

6

Reactant 3

HCID 8471TriethylamineHCID 2734079(2S)-2-Amino-3,3-dimethyl-1-butanolHCID 735548082-Chloro-5,6-difluoronicotinonitrile

Product 1

HCID 86714760(S)-2-chloro-5-fluoro-6-((1-hydroxy-3,3-dimethylbutan-2-yl)amino)nicotinonitrileYield 72.2%

Reagents, catalysts & solvents 2

HCID 6342AcetonitrileSolvent
HCID 8028
Tetrahydrofuran
Solvent

Conditions

Temperature
80 °C

Procedure

A mixture of 2-chloro-5,6-difluoropyridine-3-carbonitrile (6.52 g, 34.13 mmol), (2S)-2-amino-3,3-dimethyl-butan-1-ol (4.00 g, 34.13 mmol) and triethylamine (9.51 mL, 68.26 mmol) in CH3CN (50 mL) and THF (50 mL) was heated at 80° C. for 4 hours. The mixture was cooled to room temperature and the solvent was evaporated under reduced pressure. The crude product was purified via silica gel chromatography (0-60% EtOAc/Hexanes gradient) to afford 6.7 g of the desired product as an off white solid: 1H NMR (400 MHz, CDCl3) δ 7.25 (d, J=9.7 Hz, 1H), 5.32 (m, 1H), 4.19-4.08 (m, 1H), 3.95-3.83 (m, 1H), 3.74-3.51 (m, 1H), 0.92 (s, 9H); LC/MS (60-90% ACN/water 5 min with 0.9% FA) m/z 272.02 (M+H), retention time 1.02 minutes.

Workup

  1. temperatureThe mixture was cooled to room temperature
  2. customthe solvent was evaporated under reduced pressure
  3. customThe crude product was purified via silica gel chromatography (0-60% EtOAc/Hexanes gradient)

Sources & evidence

ORD record
ord-735424791d2c4e01b51ad58b31d5d2bd
Source dataset
uspto-grants-2016_07
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US09394302B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes