Azepan-1-yl(oxo)acetic acid

Base Information

• Chemical Name: Azepan-1-yl(oxo)acetic acid
• CAS No.: 886505-59-5
• Molecular Formula: C₈H₁₃NO₃
• Molecular Weight: 171.196
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00428366
• Wikidata: Q82241200
• Mol file: 886505-59-5.mol

Synonyms:azepan-1-yl(oxo)acetic acid;886505-59-5;2-(azepan-1-yl)-2-oxoacetic acid;1-azepanyl(oxo)acetic acid;Azepan-1-yl-oxo-acetic acid;azepan-1-yl(oxo)aceticacid;DTXSID00428366;2-(azepan-1-yl)-2-oxoaceticacid;MFCD06740189;STK499899;2-(Azepan-1-yl);-2-oxoacetic acid;AKOS005172232;LS-03108;FT-0679590;A861585

Chemical Property of Azepan-1-yl(oxo)acetic acid

Chemical Property:

• Vapor Pressure: 0.000133mmHg at 25°C
• Refractive Index: 1.507
• Boiling Point: 310.4°C at 760 mmHg
• Flash Point: 141.5°C
• PSA: 57.61000
• Density: 1.212g/cm³
• LogP: 0.41150
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.08954328
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

98%min ^*data from raw suppliers

Azepan-1-yl(oxo)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)C(=O)C(=O)O

Technology Process of Azepan-1-yl(oxo)acetic acid

There total 1 articles about Azepan-1-yl(oxo)acetic acid 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: 72.0%

hexamethylene imine (111-49-9) + ethyl oxalylchloride (17118-74-0) → 2-(azepan-1-yl)-2-oxoacetic acid (886505-59-5)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃; for 3h;

DOI:10.1021/acs.joc.1c02425

upstream raw materials:

hexamethylene imine

ethyl oxalylchloride

Refernces