1-Methylazepan-4-one

Base Information

• Chemical Name: 1-Methylazepan-4-one
• CAS No.: 1859-33-2
• Molecular Formula: C7H13NO
• Molecular Weight: 127.186
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID20294409
• Nikkaji Number: J1.584.617H
• Wikidata: Q72481913
• Mol file: 1859-33-2.mol

Synonyms:1-methylazepan-4-one;1859-33-2;Hexahydro-1-methyl-4H-azepin-4-one;4H-Azepin-4-one, hexahydro-1-methyl-;N-methylazepan-4-one;1-methyl-azepan-4-one;2,3,4,5,6,7-hexahydro-1-methylazepin-4-one;SCHEMBL4624283;DTXSID20294409;HXCVYSRFFKEHEA-UHFFFAOYSA-N;1-methyl-hexahydro-4H-azepin-4-one;4H-Azepin-4-one,hexahydro-1-methyl;MFCD03426977;AKOS005174093;AS-30744;AM20090140;CS-0343108;FT-0648925;EN300-85683;A812988;J-521445;2,4-Hexadienedioic acid, 1-methyl ester, (2Z,4Z)-

Chemical Property of 1-Methylazepan-4-one

Chemical Property:

• Vapor Pressure: 0.398mmHg at 25°C
• Refractive Index: 1.459
• Boiling Point: 196.443 °C at 760 mmHg
• PKA: 8.56±0.20(Predicted)
• Flash Point: 67.167 °C
• PSA: 20.31000
• Density: 0.965 /cm³
• LogP: 0.60910
• Storage Temp.: Sealed in dry,Store in freezer, under -20°C
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 127.099714038
• Heavy Atom Count: 9
• Complexity: 112

Purity/Quality:

98% ^*data from raw suppliers

1-Methylazepan-4-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCCC(=O)CC1
• Uses: 1-Methylazepan-4-one is a methyl derivative of Azepan-4-one (A809755, HCl) and a useful synthetic intermediate in the synthesis of N-Methyl-4-[1-(4-chlorophenyl)-1-phenylethoxy)hexahydroazepine (M295095); an impurity in the synthesis of Clemastine Fumarate (C568500) which is a H1 histamine receptor antagonist and antihistaminic.

Technology Process of 1-Methylazepan-4-one

There total 6 articles about 1-Methylazepan-4-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:

N-methyl-N-nitrosotoluene-p-sulfonamide (80-11-5) → 1-methyl-1,2,3,5,6,7-hexahydroazepin-4-one (1859-33-2) + bis(4-methylphenyl) sulfone (599-66-6)

Guidance literature:

With potassium hydroxide; In ethanol; at 5 - 10 ℃; for 3h; Yields of byproduct given;

Reference yield:

1-Methyl-4-piperidone (1445-73-4) + N-methyl-N-nitrosotoluene-p-sulfonamide (80-11-5) → 1-methyl-1,2,3,5,6,7-hexahydroazepin-4-one (1859-33-2) + bis(4-methylphenyl) sulfone (599-66-6)

Guidance literature:

With potassium hydroxide; In ethanol; at 5 - 10 ℃; for 3h; Yield given. Yields of byproduct given;

Reference yield:

8-Methyl-1,4-dioxa-8-aza-spiro[4.6]undecane (136259-05-7) → 1-methyl-1,2,3,5,6,7-hexahydroazepin-4-one (1859-33-2)

Guidance literature:

With hydrogenchloride; In methanol; for 1h; Yield given; Ambient temperature;

DOI:10.1080/00397919108019772

upstream raw materials:

N-(2-Cyanoethyl)-N-(3-cyanopropyl)-methylamine

1-Methyl-4-piperidone

N-methyl-N-nitrosotoluene-p-sulfonamide

8-Methyl-1,4-dioxa-8-aza-spiro[4.6]undecane

Downstream raw materials:

1-Acetyl-1-methyl-4-oxo-azepanium

2-Benzoyl-1-(hexahydro-1-methyl-1H-azepin-4-yl)hydrazin-hydrochlorid

azelastine

C₁₄H₂₁N₃O

Refernces

• 1、 Polivka, Zdenek,Metys, Jan,Protiva, Miroslav. "HETEROCYCLIC ETHERS DERIVED FROM 6,11-DIHYDRODIBENZOTHIEPIN-11-OLS AND 4,9-DIHYDROTHIENO-2-BENZOTHIEPIN-4-OL; A NEW SERIES OF POTENTIAL ANTIDEPRESSANTS AND ANTIHISTAMINE AGENTS". . p. 2034 - 2049. Retrieved 2007/10/02.