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Trifluoroacetic acid → 4-Chlorophenyl 2-(2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)ethyl ether hydrochloride

HRID 2306955
Notes
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Reaction equation

HRID 2306955 reaction equation
[Cl:1][C:2]1[CH:31]=[CH:30][C:5]([O:6][CH2:7][CH2:8][N:9]2[C:17]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=3[C:11]3[CH2:18][CH2:19][N:20](C(OC(C)(C)C)=O)[CH2:21][CH2:22][C:10]2=3)=[CH:4][CH:3]=1.C(C(O)=O)(F)(F)F>C(Cl)Cl>[ClH:1].[CH2:18]1[C:11]2[C:12]3[CH:13]=[CH:14][CH:15]=[CH:16][C:17]=3[N:9]([CH2:8][CH2:7][O:6][C:5]3[CH:4]=[CH:3][C:2]([Cl:1])=[CH:31][CH:30]=3)[C:10]=2[CH2:22][CH2:21][NH:20][CH2:19]1
ParticipantsProcedureWorkupSources & evidenceReaction notes

Participants

4

Reactant 2

HCID 6422Trifluoroacetic acidHCID 22396776tert-Butyl 6-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate

Product 1

HCID 223967104-Chlorophenyl 2-(2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)ethyl ether hydrochlorideYield 189.1%

Reagents, catalysts & solvents 1

HCID 6344DichloromethaneSolvent

Procedure

tert-Butyl 6-[2-(4-chlorophenoxy)ethyl]-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate (0.622 g, 1.41 mmol) was dissolved in CH2Cl2 (10 mL) at rt. CF3CO2H (4 mL) was added, then the reaction mixture was stirred for 1 h. The reaction mixture was concentrated and the residue was taken up in EtOAc and washed with 1 N NaOH. The aqueous layer was extracted with EtOAc, and the combined organic layers were washed with brine, dried over MgSO4, filtered, and concentrated. The crude product (0.541 g) was dissolved in EtOAc (2 mL) and 1 N HCl in Et2O (2 mL) was added. The solvents were removed under vacuum and Et2O (10 mL) was added to the residue. The resulting mixture was sonicated and the finely powdered salt was collected by filtration. 4-Chlorophenyl 2-(2,3,4,5-tetrahydroazepino[4,5-b]indol-6(1H)-yl)ethyl ether hydrochloride (0.503 g) was obtained in 94% yield. 1 H NMR (300 MHz, CD3OD) δ 3.16-3.20, 3.35-3.50, 4.22, 4.59, 6.76, 7.07, 7.18, 7.18, 7.43, 7.48; MS (ESI+) for C20H21ClN2O m/z 341.0 (M+H)+.

Workup

  1. concentrationThe reaction mixture was concentrated
  2. washwashed with 1 N NaOH
  3. extractionThe aqueous layer was extracted with EtOAc
  4. washthe combined organic layers were washed with brine
  5. dry with materialdried over MgSO4
  6. filtrationfiltered
  7. concentrationconcentrated
  8. dissolutionThe crude product (0.541 g) was dissolved in EtOAc (2 mL)
  9. addition1 N HCl in Et2O (2 mL) was added
  10. customThe solvents were removed under vacuum and Et2O (10 mL)
  11. additionwas added to the residue
  12. customThe resulting mixture was sonicated
  13. filtrationthe finely powdered salt was collected by filtration

Sources & evidence

ORD record
ord-f65aae1b997e4de89c05c227fa3d9f25
Source dataset
uspto-grants-2004_12
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US06828314B2

Reaction notes

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On this pageParticipantsProcedureWorkupSources & evidenceReaction notes