1-Benzylazepan-4-one hydrochloride

Base Information

• Chemical Name: 1-Benzylazepan-4-one hydrochloride
• CAS No.: 1208-76-0
• Molecular Formula: C13H17 N O . Cl H
• Molecular Weight: 239.745
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20517342
• Mol file: 1208-76-0.mol

Synonyms:1208-76-0;1-benzylazepan-4-one hydrochloride;1-Benzyl-4-oxoazepane HCl;1-BENZYL-4-AZEPANONE HYDROCHLORIDE;1-benzylazepan-4-one;hydrochloride;1-Benzyl-4-azepanone hydrochloride;1-BENZYL-AZEPAN-4-ONE HYDROCHLORIDE;1-benzylazepan-4-one,hydrochloride;1-Benzyl-4-oxoazepane hydrochloride;SCHEMBL1171130;1-BENZYL-4-OXOAZEPANEHCL;1-benzylazepan-4-onehydrochloride;DTXSID20517342;TVIICJDDSIMWQT-UHFFFAOYSA-N;1-benzyl 4-azepanone hydrochloride;AMY32039;MFCD11053515;AKOS015909255;AB63061;1-benzylhexahydro-4-azepinone hydrochloride;1-benzylhexahydroazepin-4-one hydrochloride;FT-0741515;VU0494849-1;EN300-238842;1-Benzylazepan-4-one--hydrogen chloride (1/1);F2167-0002;4H-Azepin-4-one,hexahydro-1-(phenylmethyl)-,hydrochloride(1:1)

Chemical Property of 1-Benzylazepan-4-one hydrochloride

Chemical Property:

• PSA: 20.31000
• LogP: 2.98150
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 239.1076919
• Heavy Atom Count: 16
• Complexity: 209

Purity/Quality:

98% or more ^*data from raw suppliers

1-Benzyl-4-oxoazepaneHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)CCN(C1)CC2=CC=CC=C2.Cl

Technology Process of 1-Benzylazepan-4-one hydrochloride

There total 5 articles about 1-Benzylazepan-4-one hydrochloride which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-benzylamino-propionic acid methyl ester (23574-01-8) → 1-benzyl-1,2,3,5,6,7-hexahydroazepine-4-one hydrochloride (1208-76-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 91 percent / K₂CO₃ / CHCl₃ / 7.5 h / Heating

2: 1) C₂H₅OK, 2) HCl / 1) ethanol, xylene, reflux, 16 h; 2) ethanol.

With hydrogenchloride; potassium ethoxide; potassium carbonate; In chloroform;

Reference yield:

ethyl-3-benzylamino propionate (23583-21-3) → 1-benzyl-1,2,3,5,6,7-hexahydroazepine-4-one hydrochloride (1208-76-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 94 percent / K₂CO₃ / CHCl₃ / 7 h / Heating

2: 1) C₂H₅OK, 2) HCl / 1) ethanol, xylene, reflux; 2) ethanol.

With hydrogenchloride; potassium ethoxide; potassium carbonate; In chloroform;

Reference yield:

ethyl 4-(N-benzyl-N-(2-ethoxycarbonylethyl))aminobutyrate (1164-14-3) → 1-benzyl-1,2,3,5,6,7-hexahydroazepine-4-one hydrochloride (1208-76-0)

Guidance literature:

With hydrogenchloride; potassium ethoxide; Yield given. Multistep reaction; 1) ethanol, xylene, reflux; 2) ethanol.;

upstream raw materials:

ethyl 4-(N-benzyl-N-(2-ethoxycarbonylethyl))aminobutyrate

methyl 4-(N-benzyl-N-(2-methoxycarbonylethyl))aminobutyrate

3-benzylamino-propionic acid methyl ester

ethyl-3-benzylamino propionate

Downstream raw materials:

1-benzyl-4-chloroperhydroazepine

1-benzyl-4-chloroperhydroazepine hydrochloride

1-benzyl-1-azoniabicyclo<3.2.0>heptane chloride

1-benzyl-5-bromohexahydroazepin-4-one hydrobromide

Refernces

• 1、 Polivka, Zdenek,Metys, Jan,Protiva, Miroslav. "HETEROCYCLIC ETHERS DERIVED FROM 6,11-DIHYDRODIBENZOTHIEPIN-11-OLS AND 4,9-DIHYDROTHIENO-2-BENZOTHIEPIN-4-OL; A NEW SERIES OF POTENTIAL ANTIDEPRESSANTS AND ANTIHISTAMINE AGENTS". . p. 2034 - 2049. Retrieved 2007/10/02.