Azepan-1-ylacetic acid

Base Information

• Chemical Name: Azepan-1-ylacetic acid
• CAS No.: 52703-80-7
• Molecular Formula: C8H15NO2
• Molecular Weight: 157.21
• Hs Code.: 2933990090
• European Community (EC) Number: 801-804-1
• DSSTox Substance ID: DTXSID90390109
• Mol file: 52703-80-7.mol

Synonyms:azepan-1-ylacetic acid;52703-80-7;2-(azepan-1-yl)acetic acid;Azepan-1-yl-acetic acid;1-azepanylacetic acid;2-(azepan-1-yl)aceticacid;F1981-0007;SCHEMBL5499056;DTXSID90390109;AMY21705;Azepan-1-ylacetic acid, AldrichCPR;BBL012438;MFCD00462826;STK392512;AKOS000113610;BS-28535;BB 0219159;CS-0072006;FT-0678702;EN300-58053;F87973;AO-365/33953043

Chemical Property of Azepan-1-ylacetic acid

Chemical Property:

• Vapor Pressure: 0.00192mmHg at 25°C
• Refractive Index: 1.483
• Boiling Point: 270.5°C at 760 mmHg
• Flash Point: 117.4°C
• PSA: 40.54000
• Density: 1.066g/cm³
• LogP: 0.88490
• XLogP3: -2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 157.110278721
• Heavy Atom Count: 11
• Complexity: 128

Purity/Quality:

98%min ^*data from raw suppliers

Azepan-1-ylacetic acid ^*data from reagent suppliers

Safty Information:

• Statements: 52

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Azepan-1-ylacetic acid

There total 1 articles about Azepan-1-ylacetic 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:

Methyl 1-hexahydroazepine-acetate (99065-22-2) → 2-(azepan-1-yl)acetic acid (52703-80-7)

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; water; for 1h;

DOI:10.1021/acs.jmedchem.8b01201

Reference yield:

2-(azepan-1-yl)acetic acid (52703-80-7) + benzyl alcohol (100-51-6,185532-71-2) → (1-(2-(benzyloxy)-2-oxoethyl)azepan-1-ium-1-yl)(tosyl)amide

Guidance literature:

Multi-step reaction with 2 steps

1.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 24 h / Inert atmosphere; Glovebox

2.1: 2C₁₅H₃₁BBr₃N₆^(1-)*2Ag⁽¹⁺⁾ / dichloromethane / 0.08 h / Inert atmosphere; Glovebox

2.2: 16 h / 25 °C / Inert atmosphere; Glovebox

With dmap; 2C₁₅H₃₁BBr₃N₆^(1-)*2Ag⁽¹⁺⁾; dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1021/jacs.6b08219

upstream raw materials:

Methyl 1-hexahydroazepine-acetate