1-(Piperidin-4-ylcarbonyl)azepane

Base Information

• Chemical Name: 1-(Piperidin-4-ylcarbonyl)azepane
• CAS No.: 86542-89-4
• Molecular Formula: C12H22N2O
• Molecular Weight: 210.3159
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00383325
• Wikidata: Q82174992
• Mol file: 86542-89-4.mol

Synonyms:86542-89-4;1-(piperidin-4-ylcarbonyl)azepane;azepan-1-yl(piperidin-4-yl)methanone;1-azepanyl(4-piperidinyl)methanone;Azepan-1-yl-piperidin-4-yl-methanone;1-(piperidine-4-carbonyl)azepane;1-(4-piperidylcarbonyl)azepane;(Azepan-1-yl)(piperidin-4-yl)methanone;1-Azepanyl(piperidin-4-yl)methanone;Methanone,(hexahydro-1H-azepin-1-yl)-4-piperidinyl-;SCHEMBL8236457;1-(piperid-4-ylcarbonyl)azepane;DTXSID00383325;Azepan-1-ylpiperidin-4-ylmethanone;MFCD03372514;STK080458;AKOS000199786;PS-3549;SB43192;SDCCGMLS-0066175.P001;BB 0240600;CS-0206876;FT-0768681;EN300-35529;J-501789

Chemical Property of 1-(Piperidin-4-ylcarbonyl)azepane

Chemical Property:

• Vapor Pressure: 1.54E-05mmHg at 25°C
• Melting Point: 41-46 °C
• Refractive Index: 1.499
• Boiling Point: 365.8 °C at 760 mmHg
• Flash Point: 175 °C
• PSA: 32.34000
• Density: 1.025 g/cm³
• LogP: 1.65530
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.173213330
• Heavy Atom Count: 15
• Complexity: 204

Purity/Quality:

97% ^*data from raw suppliers

1-(Piperidin-4-ylcarbonyl)azepane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCCN(CC1)C(=O)C2CCNCC2

Technology Process of 1-(Piperidin-4-ylcarbonyl)azepane

There total 4 articles about 1-(Piperidin-4-ylcarbonyl)azepane 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: 87.0%

4-(Azepane-1-carbonyl)-piperidine-1-carboxylic acid benzyl ester → Azepan-1-yl-piperidin-4-yl-methanone (86542-89-4)

Guidance literature:

With hydrogenchloride; hydrogen; palladium on activated charcoal; In methanol; under 760 Torr; Ambient temperature;

DOI:10.1021/jm00364a014

Reference yield:

tert-butyl 4-(azepane-1-carbonyl)piperidine-1-carboxylate → Azepan-1-yl-piperidin-4-yl-methanone (86542-89-4)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 0 ℃;

DOI:10.1016/j.ejmech.2018.03.060

Reference yield:

N-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid (84358-13-4,174286-31-8) → Azepan-1-yl-piperidin-4-yl-methanone (86542-89-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; triethylamine / dichloromethane / 20 °C

2: trifluoroacetic acid / dichloromethane / 0 °C

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; trifluoroacetic acid; In dichloromethane;

DOI:10.1016/j.ejmech.2018.03.060

upstream raw materials:

N-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid

hexamethylene imine

Downstream raw materials:

4-(Azepane-1-carbonyl)-piperidine-1-carbothioic acid (2-cyano-4,5-dimethoxy-phenyl)-amide

4-(Azepane-1-carbonyl)-N-(2-cyano-4,5-dimethoxy-phenyl)-piperidine-1-carboximidothioic acid methyl ester