Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one

Base Information

• Chemical Name: Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one
• CAS No.: 71556-70-2
• Molecular Formula: C13H19NO2
• Molecular Weight: 221.299
• Hs Code.: 2933790090
• European Community (EC) Number: 275-618-9
• DSSTox Substance ID: DTXSID20992110
• Nikkaji Number: J289.212J
• Mol file: 71556-70-2.mol

Synonyms:71556-70-2;1-Methyl-3-(3-oxocyclohex-1-en-1-yl)azepan-2-one;Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one;EINECS 275-618-9;1-METHYL-3-(3-OXO-1-CYCLOHEXEN-1-YL)-2-AZEPANONE;SCHEMBL11170435;DTXSID20992110;XJZQHHIPUDRJGJ-UHFFFAOYSA-N;MFCD18432446;AKOS022173543;AC-24409;CS-0172445;FT-0703306;Hexahydro-1-methyl-3-(3-oxocyclohexen-1-yl)-2H-azepin-2-one

Chemical Property of Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 109-110oC
• Refractive Index: 1.528
• Boiling Point: 402.109 °C at 760 mmHg
• PKA: -0.60±0.40(Predicted)
• Flash Point: 184.232 °C
• PSA: 37.38000
• Density: 1.109 g/cm³
• LogP: 1.86220
• Storage Temp.: 2-8°C
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 221.141578849
• Heavy Atom Count: 16
• Complexity: 333

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Methyl-3-(3-oxocyclohex-1-en-1-yl)azepan-2-one 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCCCC(C1=O)C2=CC(=O)CCC2

Technology Process of Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one

There total 4 articles about Hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one 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:

2-ethylaziridine (2549-67-9) + 3-methoxycyclohex-2-en-1-one (16807-60-6) → hexahydro-1-methyl-3-(3-oxocyclohexen-1-yl)<2H>azepin-2-one (71556-70-2)

Guidance literature:

With hydrogenchloride; n-butyllithium; diisopropylamine; In tetrahydrofuran; hexane;

Reference yield:

1-methyl-2-azepanone (2556-73-2) + 3-isopropoxycyclohex-2-en-1-one (58529-72-9) + isopropyl bromide (75-26-3) → hexahydro-1-methyl-3-(3-oxocyclohexen-1-yl)<2H>azepin-2-one (71556-70-2)

Guidance literature:

With magnesium; diisopropylamine; In tetrahydrofuran; dichloromethane; ethyl acetate;

Reference yield:

caprolactam (105-60-2,9012-16-2) → hexahydro-1-methyl-3-(3-oxocyclohexen-1-yl)<2H>azepin-2-one (71556-70-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) sodamide / 1.) toluene, reflux, 30 min, 2.) toluene, reflux, 30 min

2: 1.) butyl lithium, diisopropylamine / 1.) hexane/THF, 0 to -10 deg C, 10 min, 2.) THF, amb. temp., 1.5 h

With n-butyllithium; sodium amide; diisopropylamine;

upstream raw materials:

1-methyl-2-azepanone

3-methoxycyclohex-2-en-1-one

caprolactam

3-isopropoxycyclohex-2-en-1-one

Downstream raw materials:

meptazinol hydrobromide

3-<2H>-hexahydro-3-(3-methoxyphenyl)-1-methyl<2H>azepin-2-one

hexahydro-3-(4,6-dibromo-3-hydroxyphenyl)-1-methyl<2H>azepin-2-one

3-Ethyl-hexahydro-3-(3-methoxyphenyl)-1-methyl-2H-azepin-2-one

Refernces

• 1、 -. "Hexahydroazepine, piperidine and pyrrolidine derivatives". . . Retrieved 2008/06/13.