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Acetonitrile → Propan-2-yl 4-amino-3-chloro-5-fluoro-6-(4-chloro-2-fluoro-3-methoxyphenyl)picolinate

HRID 1424658
Notes
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Reaction equation

HRID 1424658 reaction equation
[NH2:1][C:2]1[C:7]([F:8])=[C:6](Cl)[N:5]=[C:4]([C:10]([O:12][CH:13]([CH3:15])[CH3:14])=[O:11])[C:3]=1[Cl:16].[Cl:17][C:18]1[CH:23]=[CH:22][C:21](B2OCCCO2)=[C:20]([F:30])[C:19]=1[O:31][CH3:32].[F-].[Cs+].C(#N)C>Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.O>[NH2:1][C:2]1[C:7]([F:8])=[C:6]([C:21]2[CH:22]=[CH:23][C:18]([Cl:17])=[C:19]([O:31][CH3:32])[C:20]=2[F:30])[N:5]=[C:4]([C:10]([O:12][CH:13]([CH3:15])[CH3:14])=[O:11])[C:3]=1[Cl:16]
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

7

Reactant 4

HCID 6342AcetonitrileHCID 25953Cesium fluorideHCID 577824192-(4-Chloro-2-fluoro-3-methoxyphenyl)-1,3,2-dioxaborinaneHCID 71551839Propan-2-yl 4-amino-3,6-dichloro-5-fluoropicolinate

Product 1

HCID 70497161Propan-2-yl 4-amino-3-chloro-5-fluoro-6-(4-chloro-2-fluoro-3-methoxyphenyl)picolinateYield 82%

Reagents, catalysts & solvents

2
HCID 178418476HCID 178418476, compoundCatalystHCID 962WaterSolvent

Conditions

Temperature
70 °C

Procedure

A 50 mL Schlenk flask was charged with propan-2-yl 4-amino-3,6-dichloro-5-fluoropicolinate (2.162 g, 8.09 mmol), 2-(4-chloro-2-fluoro-3-methoxyphenyl)-1,3,2-dioxaborinane (2.775 g, 11.35 mmol) and CsF (2.601 g, 17.12 mmol). Acetonitrile (20 mL) and water (7 mL) were added. The solution was evacuated/backfilled with nitrogen (5×). Solid bis(triphenylphosphine)palladium(II) dichloride (Pd(PPh3)2Cl2; 281 mg, 4.9 mol %) was added. The solution was evacuated/backfilled with nitrogen (5×) and then heated at 70° C. under nitrogen for 3 h. After 3 h, the reaction mixture was allowed to cool to room temperature. The aqueous layer was separated. Water (20 mL) was added to the organic layer. The resulting dark brown precipitate was filtered and washed with water. The solid was dissolved in EtOAc (60 mL) and filtered to remove a small amount of black solid. The EtOAc solution was treated with activated carbon (175 mg) and filtered to give a wine-colored solution. Evaporation under reduced pressure gave a dark red solid. Purification (120 g silica column; 0-50% EtOAc-hexane gradient) gave a white solid (2.59 g, 82%): mp 110.6-112.1° C.; 1H NMR (400 MHz, CDCl3) δ 7.25 (m, 2H), 5.32 (septet, J=6.3 Hz, 1H, CHMe2), 5.07 (br s, 2H), 3.97 (d, JF-H=1.0 Hz, 3H, OMe), 1.40 (d, J=6.3 Hz, 6H, CHMe2); 13C{1H} NMR (101 MHz, CDCl3) δ 164.2 (CO2R), 153.8 (d, JF-C=254 Hz, C5/C2′), 145.5 (d, JF-C=258 Hz, C5/C2′), 145.0 (d, JF-C=5 Hz), 144.4 (d, JF-C=14 Hz), 140.0 (d, JF-C=13 Hz), 137.5 (d, JF-C=14 Hz), 129.7 (d, JF-C=3 Hz), 125.4 (d, JF-C=2 Hz, C5′/C6′), 125.2 (d, JF-C=3 Hz, C5′C6′), 122.7 (dd, JF-C=14, 4 Hz, C1′), 114.6 (C3), 70.2 (CHMe2), 61.5 (d, JF-C=4 Hz, OMe), 21.6 (CHMe2); 19F NMR (376 MHz, CDCl3) δ −128.16 (dd, JF-F=33.3 Hz, JF-H=2.5 Hz, phenyl F), −138.35 (d, JF-F=33.4 Hz, pyridine F5). Anal. Calcd for C16H14Cl2F2N2O3: C, 49.12; H, 3.61; N, 7.16. Found: C, 49.30; H, 3.69; N, 7.08. The product was found to be 97.5% pure by HPLC.

Workup

  1. temperatureto cool to room temperature
  2. customThe aqueous layer was separated
  3. additionWater (20 mL) was added to the organic layer
  4. filtrationThe resulting dark brown precipitate was filtered
  5. washwashed with water
  6. dissolutionThe solid was dissolved in EtOAc (60 mL)
  7. filtrationfiltered
  8. customto remove a small amount of black solid
  9. additionThe EtOAc solution was treated with activated carbon (175 mg)
  10. filtrationfiltered
  11. customto give a wine-colored solution
  12. customEvaporation under reduced pressure
  13. customgave a dark red solid
  14. customPurification (120 g silica column; 0-50% EtOAc-hexane gradient)

Sources & evidence

ORD record
ord-5b691f006c204b449bba0c6bf4a435ba
Source dataset
uspto-grants-2015_01
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08927731B2

Reaction notes

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