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HCID 68485937, compound → 3-{[3-(Aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-propylbenzonitrile

HRID 1874907
Notes
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Reaction equation

HRID 1874907 reaction equation
[NH2:1][CH2:2][C:3]1[C:4]([F:20])=[C:5]([O:10][C:11]2[CH:12]=[C:13]([CH:16]=[C:17](Br)[CH:18]=2)[C:14]#[N:15])[C:6]([Cl:9])=[CH:7][CH:8]=1.[CH:21]([Zn]C(C)C)([CH3:23])[CH3:22].C([Zn]CCC)CC.NCC1C(F)=C(OC2C=C(C=C(C(C)C)C=2)C#N)C(Cl)=CC=1>C1COCC1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[NH2:1][CH2:2][C:3]1[C:4]([F:20])=[C:5]([O:10][C:11]2[CH:12]=[C:13]([CH:16]=[C:17]([CH2:22][CH2:21][CH3:23])[CH:18]=2)[C:14]#[N:15])[C:6]([Cl:9])=[CH:7][CH:8]=1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

7

Reactant 4

HCID 68485937HCID 68485937, compoundHCID 684876543-{[3-(Aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-(1-methylethyl)benzonitrileHCID 178455871HCID 178455871, compoundHCID 178461828HCID 178461828, compound

Product 1

HCID 684875533-{[3-(Aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-propylbenzonitrileYield 55.2%

Reagents, catalysts & solvents 2

HCID 178418397HCID 178418397, compoundCatalystHCID 8028TetrahydrofuranSolvent

Conditions

Temperature
70 °C

Procedure

3-{[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-bromobenzonitrile (0.400 g, 1.125 mmol) and tetrakis(triphenylphosphine)palladium(0) (0.130 g, 0.112 mmol) were combined in THF (7 mL) and treated with an apparent mixture of diisopropylzinc and di-n-propylzinc (1 M in toluene, Aldrich 568112) (2.250 mL, 2.250 mmol) with stirring under an inert atmosphere. The reaction mixture was heated to 70° C. and stirred for 2 h. The reaction mixture was concentrated to dryness and partitioned between EtOAc and saturated aqueous NaHCO3. The organic phase was isolated, dried over MgSO4, filtered and concentrated to dryness. The residue was purified on 40 g silica gel eluted successively with EtOAc and 10% CH3OH/DCM to give a mixture of 3-{[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-(1-methylethyl)benzonitrile and 3-{[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-propylbenzonitrile (1:6 ratio) (0.198 g, 0.621 mmol, 55.2% yield) as a clear oil. Diagnostic peaks in the aliphatic region of the NMR are as indicated below and were found to be in a ratio of ˜1:6, 3-{[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-(1-methylethyl)benzonitrile to 3-{[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-propylbenzonitrile. 3-{[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-(1-methylethyl)benzonitrile: 1H NMR (400 MHz, DMSO-d6) δ ppm 2.95 (spt, J=6.82 Hz, 1H), 1.19 (d, J=6.87 Hz, 6H). 3-{[3-(aminomethyl)-6-chloro-2-fluorophenyl]oxy}-5-propylbenzonitrile: 1H NMR (400 MHz, DMSO-d6) δ ppm 2.58 (t, J=7.55 Hz, 2H), 1.49-1.63 (m, 2H), 0.85 (t, J=7.33 Hz, 3H). LC-MS (ES−) m/z 317.12, 319.14 [M−1]. LC-MS (ES+) m/z 318.99, 320.99 [M+H].

Workup

  1. stirringstirred for 2 h
  2. concentrationThe reaction mixture was concentrated to dryness
  3. custompartitioned between EtOAc and saturated aqueous NaHCO3
  4. customThe organic phase was isolated
  5. dry with materialdried over MgSO4
  6. filtrationfiltered
  7. concentrationconcentrated to dryness
  8. customThe residue was purified on 40 g silica gel
  9. washeluted successively with EtOAc and 10% CH3OH/DCM
  10. customto give

Sources & evidence

ORD record
ord-257956249aee4aedbcdee5ebc14c6267
Source dataset
uspto-grants-2012_11
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08304419B2

Reaction notes

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