1-Benzylazepan-3-one

Base Information

• Chemical Name: 1-Benzylazepan-3-one
• CAS No.: 146407-32-1
• Molecular Formula: C13H17NO
• Molecular Weight: 203.284
• Hs Code.: 2933998090
• DSSTox Substance ID: DTXSID50569152
• Wikidata: Q82456236
• Mol file: 146407-32-1.mol

Synonyms:1-Benzylazepan-3-one;146407-32-1;1-BENZYL-AZEPAN-3-ONE;1-BENZYL-3-OXOAZEPANE;3H-Azepin-3-one, hexahydro-1-(phenylmethyl)-;MFCD10568165;ACIDVIOLET7;1-Benzyl-3-azepanone;1-benzylazepane-3-one;SCHEMBL1366467;AMY5556;DTXSID50569152;HGWZSFXXGQVVAQ-UHFFFAOYSA-N;WFA40732;AKOS015891594;CS-W003731;SB33713;AC-31852;DS-11307;SY002909;J-504283

Chemical Property of 1-Benzylazepan-3-one

Chemical Property:

• Vapor Pressure: 0.000522mmHg at 25°C
• Refractive Index: 1.549
• Boiling Point: 312.6 °C at 760 mmHg
• PKA: 6.50±0.20(Predicted)
• Flash Point: 133.7 °C
• PSA: 20.31000
• Density: 1.069 g/cm³
• LogP: 2.17950
• Storage Temp.: 2-8°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.131014166
• Heavy Atom Count: 15
• Complexity: 209

Purity/Quality:

98%min ^*data from raw suppliers

1-Benzyl-azepan-3-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC(=O)C1)CC2=CC=CC=C2

Technology Process of 1-Benzylazepan-3-one

There total 10 articles about 1-Benzylazepan-3-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: 96.37%

ε-caprolactam (171257-01-5) + benzyl bromide (100-39-0) → 1-benzylazepan-3-one (146407-32-1)

Guidance literature:

ε-caprolactam; With triethylamine; In dichloromethane; at 20 - 35 ℃;

benzyl bromide; In dichloromethane; at 35 - 40 ℃; for 2h;

Reference yield: 89.0%

1-benzyl-3-oxoazacycloheptane-4-carboxylic acid ethyl ester (478841-09-7) → 1-benzylazepan-3-one (146407-32-1)

Guidance literature:

With hydrogenchloride; for 12h; Reflux; Inert atmosphere;

Reference yield: 45.0%

5-(benzyl-ethoxycarbonylmethyl-amino)-pentanoic acid (765940-56-5) → 1-benzylazepan-3-one (146407-32-1)

Guidance literature:

5-(benzyl-ethoxycarbonylmethyl-amino)-pentanoic acid; With potassium tert-butylate; In toluene; for 1.5h; Heating / reflux;

With hydrogenchloride; In water; for 5h; Heating / reflux;

With sodium hydroxide; In water; at 20 ℃; pH=11;

upstream raw materials:

1-benzyl-3-oxoazacycloheptane-4-carboxylic acid ethyl ester

ethyl 1-benzyl-3-oxoazepane-2-carboxylate

5-(benzyl-ethoxycarbonylmethyl-amino)-pentanoic acid

ethyl 2-(benzylamino)acetate

Downstream raw materials:

1,1-dimethylethyl 3-hydroxy-hexahydro-1H-azepine-1-carboxylate

3-oxoazepane-1-carboxylic acid tert-butyl ester

(R)-(+)-3-Amino-hexahydro-1H-azepin

ε-caprolactam

Refernces

• 1、 -. "BTK INHIBITOR". Paragraph 1040-1041. . Retrieved 2017/11/16.
• 2、 -. "GUANIDINE DERIVATIVES AND USE THEREOF AS NEUROPEPTIDE FF RECEPTOR ANTAGONISTS". Page 58. . Retrieved 2010/02/08.