Ethyl hexahydro-1H-azepine-1-propionate

Base Information

• Chemical Name: Ethyl hexahydro-1H-azepine-1-propionate
• CAS No.: 6763-93-5
• Molecular Formula: C11H21 N O2
• Molecular Weight: 199.293
• Hs Code.: 2933990090
• European Community (EC) Number: 229-821-4
• NSC Number: 73497
• DSSTox Substance ID: DTXSID40217953
• Nikkaji Number: J298.101G
• Wikidata: Q83094677
• Mol file: 6763-93-5.mol

Synonyms:6763-93-5;ethyl 3-(azepan-1-yl)propanoate;Ethyl hexahydro-1H-azepine-1-propionate;1H-Azepine-1-propanoicacid, hexahydro-, ethyl ester;EINECS 229-821-4;NSC73497;NCIOpen2_000356;SCHEMBL10256974;DTXSID40217953;Ethyl 3-hexamethyleneiminopropionate;MFCD00014117;NSC 73497;NSC-73497;AKOS008960280;Ethyl hexahydro-1H-azepine-1-propanoate;FT-0613781;Hexahydro-1H-azepine-1-propionic acid ethyl ester

Chemical Property of Ethyl hexahydro-1H-azepine-1-propionate

Chemical Property:

• Vapor Pressure: 0.0041mmHg at 25°C
• Refractive Index: 1.4617 (estimate)
• Boiling Point: 125-128°C/11mmHg
• Flash Point: 98.2°C
• PSA: 29.54000
• Density: 0.9600
• LogP: 1.75350
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 199.157228913
• Heavy Atom Count: 14
• Complexity: 163

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCN1CCCCCC1

Technology Process of Ethyl hexahydro-1H-azepine-1-propionate

There total 1 articles about Ethyl hexahydro-1H-azepine-1-propionate 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:

hexamethylene imine (111-49-9) + Ethyl 3-bromopropionate (539-74-2) → 3-hexahydroazepin-1-yl-propionic acid ethyl ester (6763-93-5)

Guidance literature:

With benzene;

DOI:10.1021/ja01547a076

Reference yield:

3-hexahydroazepin-1-yl-propionic acid ethyl ester (6763-93-5) → Prozapine (3426-08-2)

Guidance literature:

Multi-step reaction with 2 steps

1: diethyl ether

2: red phosphorus; aqueous hydriodic acid; acetic acid

With phosphorus; diethyl ether; hydrogen iodide; acetic acid;

Reference yield:

3-hexahydroazepin-1-yl-propionic acid ethyl ester (6763-93-5) + phenylmagnesium bromide → 3-hexahydroazepin-1-yl-1,1-diphenyl-propan-1-ol (89787-70-2)

Guidance literature:

With diethyl ether;

upstream raw materials:

hexamethylene imine

Ethyl 3-bromopropionate

Downstream raw materials:

3-hexahydroazepin-1-yl-1,1-diphenyl-propan-1-ol

Prozapine