1-(Piperidin-1-ium-4-yl)azepan-1-ium

Base Information

• Chemical Name: 1-(Piperidin-1-ium-4-yl)azepan-1-ium
• CAS No.: 436099-86-4
• Molecular Formula: C11H22 N2 . Cl H
• Molecular Weight: 218.77
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90963079
• Wikidata: Q82944886
• Mol file: 436099-86-4.mol

Synonyms:436099-86-4;DTXSID90963079;1-(Piperidin-1-ium-4-yl)azepan-1-ium

Chemical Property of 1-(Piperidin-1-ium-4-yl)azepan-1-ium

Chemical Property:

• Vapor Pressure: 0.00971mmHg at 25°C
• Boiling Point: 264.4°Cat760mmHg
• Flash Point: 99.6°C
• PSA: 15.27000
• Density: g/cm³
• LogP: 1.88110
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 184.193948774
• Heavy Atom Count: 13
• Complexity: 133

Purity/Quality:

98%min ^*data from raw suppliers

1-Piperidin-4-yl-azepaneHydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC[NH+](CC1)C2CC[NH2+]CC2

Technology Process of 1-(Piperidin-1-ium-4-yl)azepan-1-ium

There total 1 articles about 1-(Piperidin-1-ium-4-yl)azepan-1-ium 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:

4-azepan-1-yl-piperidine-1-carboxylic acid tert-butyl ester (591781-09-8) → 1-(piperidin-4-yl)-azepane hydrochloride (436099-86-4)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; diethyl ether; at 20 ℃; for 16h;

Reference yield: 90.0%

2-mesitylenesulphonyl chloride (773-64-8) + 1-(piperidin-4-yl)-azepane hydrochloride (436099-86-4) → 1-(1-(mesitylsulfonyl)piperidin-4-yl)azepane

Guidance literature:

With potassium carbonate; In chloroform; water; at 20 ℃; for 20h;

DOI:10.1021/acs.jmedchem.9b00532

Reference yield: 58.0%

1-(piperidin-4-yl)-azepane hydrochloride (436099-86-4) + 4-Fluoronitrobenzene (350-46-9,178603-76-4) → 1-[1-(4-nitro-phenyl)-piperidin-4-yl]-perhydroazepine (1036488-20-6)

Guidance literature:

With triethylamine; In isopropyl alcohol; at 160 ℃; for 0.5h; Microwave irradiation;

upstream raw materials:

4-azepan-1-yl-piperidine-1-carboxylic acid tert-butyl ester

Downstream raw materials:

1-[1-(4-nitro-phenyl)-piperidin-4-yl]-perhydroazepine

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