1-methylazepan-4-one Hydrochloride

Base Information

• Chemical Name: 1-methylazepan-4-one Hydrochloride
• CAS No.: 19869-42-2
• Molecular Formula: C7H13NO.HCl
• Molecular Weight: 163.647
• Hs Code.: 2933990090
• European Community (EC) Number: 606-393-0
• DSSTox Substance ID: DTXSID20436620
• Mol file: 19869-42-2.mol

Synonyms:1-methylazepan-4-one Hydrochloride;19869-42-2;1-methylhexahydroazepin-4-one hydrochloride;1-methylazepan-4-one;hydrochloride;1-Methyl-azepan-4-one Hydrochloride;1-Methylhexahydroazepin-4-one, HCl;4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride;MFCD07779465;Hexahydro-1-methyl-4H-azepin-4-one;1-METHYLAZEPAN-4-ONE HCL;1-Methyl-azepan-4-one HCl;SCHEMBL2307207;4H-AZEPIN-4-ONE,HEXAHYDRO-1-METHYL HYDROCHLORIDE;DTXSID20436620;1-methylazepan-4-oneHydrochloride;1-methylperhydroazepin-4-one HCl;BHSJZGRGJYULPA-UHFFFAOYSA-N;4H-Azepin-4-one, hexahydro-1-methyl-, hydrochloride (1:1);Azelastine hydrochloride(1-Methylaz;N-Methylazepan-4-one hydrochloride;AKOS015845722;AB42491;AC-2729;CS-W003427;DS-0427;SY002715;1-Methyl-4-azepanone hydrochloride (1:1);1-Methylhexahydro-4-azepinone hydrochloride;FT-0637919;EN300-119512;A814020;1-methylhexahydroazepin-4-one hydrochloride, AldrichCPR

Chemical Property of 1-methylazepan-4-one Hydrochloride

Chemical Property:

• Appearance/Colour: colorless to light yellow liquid
• Vapor Pressure: 0.398mmHg at 25°C
• Melting Point: 115-120 °C
• Boiling Point: 196.4 °C at 760 mmHg
• Flash Point: 67.2 °C
• PSA: 20.31000
• LogP: 1.41110
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.0763918
• Heavy Atom Count: 10
• Complexity: 112

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Safety Statements: 24/25:

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCCC(=O)CC1.Cl
• Uses: 1-Methylazepan-4-One Hydrochloride is used in preparation of N-Methylhexahydroazepan-4-one Hydrochloride.

Technology Process of 1-methylazepan-4-one Hydrochloride

There total 10 articles about 1-methylazepan-4-one Hydrochloride 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: 92.0%

1,4-dioxan-8-azaspiro[4.6]undecane (16803-07-9) + methyl iodide (74-88-4) → 1-methyl-1,2,3,5,6,7-hexahydroazepin-4-one hydrochloride (19869-42-2)

Guidance literature:

1,4-dioxan-8-azaspiro[4.6]undecane; methyl iodide; With potassium carbonate; In toluene; at 20 - 70 ℃; for 15h;

With hydrogenchloride; In water; at 110 ℃; for 10h;

Reference yield: 89.0%

dimethyl sulfate (77-78-1) + 1,4-dioxan-8-azaspiro[4.6]undecane (16803-07-9) → 1-methyl-1,2,3,5,6,7-hexahydroazepin-4-one hydrochloride (19869-42-2)

Guidance literature:

dimethyl sulfate; 1,4-dioxan-8-azaspiro[4.6]undecane; With sodium carbonate; In toluene; at 20 - 70 ℃; for 15h;

With hydrogenchloride; In water; at 110 ℃; for 10h;

Reference yield: 88.0%

methyl bromide (74-83-9) + 1,4-dioxan-8-azaspiro[4.6]undecane (16803-07-9) → 1-methyl-1,2,3,5,6,7-hexahydroazepin-4-one hydrochloride (19869-42-2)

Guidance literature:

methyl bromide; 1,4-dioxan-8-azaspiro[4.6]undecane; With potassium carbonate; In toluene; at 20 - 70 ℃; for 15h;

With hydrogenchloride; In water; at 110 ℃; for 10h;

upstream raw materials:

ethyl 4-(N-(2-ethoxycarbonylethyl)-N-methyl)aminobutyrate

4-(methylamino)butyric acid

1-methyl-pyrrolidin-2-one

1,4-dioxan-8-azaspiro[4.6]undecane

Downstream raw materials:

3-Methyl-1,2,3,4,5,6-hexahydro-azepino<4,5-b>indol

(3E,5E)-5-[(4-fluorophenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]-1-methylazepan-4-one

Refernces

• 1、 -. "Preparation method of azelastine key intermediate N-methylhexahydroazepine-4-ketone hydrochloride". Paragraph 0050-0052; 0060-0068; 0076-0079. . Retrieved 2020/12/30.