1-(2-Chlorophenyl)-1,4-diazepane

Base Information

• Chemical Name: 1-(2-Chlorophenyl)-1,4-diazepane
• CAS No.: 866555-51-3
• Molecular Formula: C₁₁H₁₅ClN₂
• Molecular Weight: 210.706
• DSSTox Substance ID: DTXSID60697935
• Wikidata: Q82627974
• Mol file: 866555-51-3.mol

Synonyms:1-(2-CHLOROPHENYL)-1,4-DIAZEPANE;866555-51-3;1H-1,4-Diazepine,1-(2-chlorophenyl)hexahydro-;SCHEMBL3612685;DTXSID60697935;PUICLBZACXNDSP-UHFFFAOYSA-N;AKOS010941869;ETHYL2-HYDROXY-3-METHOXYBENZOATE;EN300-211606

Chemical Property of 1-(2-Chlorophenyl)-1,4-diazepane

Chemical Property:

• PSA: 15.27000
• LogP: 2.53350
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.0923762
• Heavy Atom Count: 14
• Complexity: 175

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCN(C1)C2=CC=CC=C2Cl

Technology Process of 1-(2-Chlorophenyl)-1,4-diazepane

There total 3 articles about 1-(2-Chlorophenyl)-1,4-diazepane 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-iodochlorobenzene (615-41-8) → 1-(2-chlorophenyl)homopiperazine (866555-51-3)

Guidance literature:

Multi-step reaction with 2 steps

1: caesium carbonate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 16 h / 110 °C / Inert atmosphere

2: hydrogenchloride / 1,4-dioxane / 16 h / 20 °C

With hydrogenchloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane;

Reference yield:

2-iodochlorobenzene (615-41-8) → 1-(3-Chloro-4-fluorophenyl)piperazine (91532-33-1) + 1-(2-chlorophenyl)homopiperazine (866555-51-3)

Guidance literature:

Multi-step reaction with 2 steps

1: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate / 1,4-dioxane / 16 h / 110 °C / Inert atmosphere

2: hydrogenchloride / 1,4-dioxane / 16 h / 20 °C

With hydrogenchloride; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; In 1,4-dioxane;

Reference yield:

→ 1-(2-chlorophenyl)homopiperazine (866555-51-3)

Guidance literature:

upstream raw materials:

2-iodochlorobenzene

Refernces

• 1、 -. "PYRROLE mTORC INHIBITORS AND USES THEREOF". . . Retrieved 2018/05/27.
• 2、 -. "DIAZEPAN-1-YL-SULFONYL DERIVATIVES FOR THE TREATMENT OF METABOLIC SYNDROME". Page/Page column 28; 33. . Retrieved 2008/06/13.