1-Benzylazepane

Base Information

• Chemical Name: 1-Benzylazepane
• CAS No.: 20422-13-3
• Molecular Formula: C13H19N
• Molecular Weight: 189.301
• DSSTox Substance ID: DTXSID40449611
• Nikkaji Number: J402.559H
• Mol file: 20422-13-3.mol

Synonyms:1-benzylazepane;20422-13-3;1H-Azepine, hexahydro-1-(phenylmethyl)-;STK283925;SCHEMBL8327;1-Benzylhexahydro-1H-azepine;DTXSID40449611;PTIVSZNNOUZBKM-UHFFFAOYSA-N;AKOS005427169;CS-0259209;EN300-726332;F83357

Chemical Property of 1-Benzylazepane

Chemical Property:

• Vapor Pressure: 0.008mmHg at 25°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 189.151749610
• Heavy Atom Count: 14
• Complexity: 141

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)CC2=CC=CC=C2

Technology Process of 1-Benzylazepane

There total 17 articles about 1-Benzylazepane 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: 96.0%

1,6-hexanediol (629-11-8) + benzylamine (100-46-9) → 1-benzylazepane (20422-13-3)

Guidance literature:

With chloro(η⁵-pentamethylcyclopentadienyl)(L-prolinato)iridium(III); In water; at 100 ℃; for 24h; Solvent; Temperature;

Reference yield: 95.0%

1-Benzyl-hexahydro-azepin-2-on (33241-96-2) → 1-benzylazepane (20422-13-3)

Guidance literature:

With iron pentacarbonyl; 1,1,3,3-Tetramethyldisiloxane; In toluene; at 100 ℃; for 25.5h; Inert atmosphere;

DOI:10.1002/anie.200905025

Reference yield: 90.0%

hexanedial (1072-21-5) + benzylamine (100-46-9) → 1-benzylazepane (20422-13-3)

Guidance literature:

With potassium hydroxide; tetracarbonylhydridoferrate; carbon monoxide; In ethanol; for 24h; Ambient temperature;

upstream raw materials:

hexamethylene imine

benzyl chloride

1,6-hexanediol

benzylamine

Downstream raw materials:

2-Azepan-1-yl-4-chloro-quinazoline

N-benzoyl-1H-hexahydroazepine

1-Benzyl-hexahydro-azepin-2-on

N-Benzoylcaprolactam

Refernces

• 1、 -. "MONONUCLEAR IRON COMPLEX AND ORGANIC SYNTHESIS REACTION USING SAME". . . Retrieved 2016/02/19.
• 2、 -. "MONONUCLEAR IRON COMPLEX AND ORGANIC SYNTHESIS REACTION USING SAME". Paragraph 0257-0259. . Retrieved 2016/12/01.