3-(Cyclohexa-1,5-dien-1-yl)-1,4-benzoxazepin-5(2H)-one

Base Information

• Chemical Name: 3-(Cyclohexa-1,5-dien-1-yl)-1,4-benzoxazepin-5(2H)-one
• CAS No.: 18237-57-5
• Molecular Formula: C15H13NO2
• Molecular Weight: 0
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID30702000
• Mol file: 18237-57-5.mol

Synonyms:DTXSID30702000;3-(Cyclohexa-1,5-dien-1-yl)-1,4-benzoxazepin-5(2H)-one

Chemical Property of 3-(Cyclohexa-1,5-dien-1-yl)-1,4-benzoxazepin-5(2H)-one

Chemical Property:

• PSA: 38.66000
• LogP: 2.37220
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 239.094628657
• Heavy Atom Count: 18
• Complexity: 434

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC=C(C=C1)C2=NC(=O)C3=CC=CC=C3OC2

Technology Process of 3-(Cyclohexa-1,5-dien-1-yl)-1,4-benzoxazepin-5(2H)-one

There total 6 articles about 3-(Cyclohexa-1,5-dien-1-yl)-1,4-benzoxazepin-5(2H)-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: 75.0%

2-(2-oxo-2-phenylethoxy)benzamide (18237-55-3) → 3-phenyl-3,4-dihydrobenzo[f ][1,4]oxazepin-5(2H)-one (18237-57-5)

Guidance literature:

With triethylsilane; aluminium(III) triflate; In acetonitrile; at 80 ℃; for 8h;

DOI:10.1021/jo501824z

Reference yield:

3-phenyl-1,4-benzoxazepinone (18237-56-4) → 3-phenyl-3,4-dihydrobenzo[f ][1,4]oxazepin-5(2H)-one (18237-57-5)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate;

DOI:10.1002/hlca.19680510303

Reference yield:

1-chloroacetophenone (532-27-4,108321-66-0,164322-25-2) → 3-phenyl-3,4-dihydrobenzo[f ][1,4]oxazepin-5(2H)-one (18237-57-5)

Guidance literature:

Multi-step reaction with 3 steps

1: KI, K₂CO₃

2: TsOH / toluene / Heating

3: H₂ / Pd-C / ethyl acetate

With hydrogen; potassium carbonate; toluene-4-sulfonic acid; potassium iodide; palladium on activated charcoal; In ethyl acetate; toluene;

DOI:10.1002/hlca.19680510303

upstream raw materials:

3-phenyl-1,4-benzoxazepinone

isoflavanone

2-(2-oxo-2-phenylethoxy)benzamide

1-chloroacetophenone

Downstream raw materials:

3-phenyl-2,3,4,5-tetrahydro-benzo[f][1,4]oxazepine

4-acetyl-3-phenyl-3,4-dihydro-2H-benzo[f][1,4]oxazepin-5-one

Refernces