11-(Piperazin-1-yl)dibenzo[b,f][1,4]oxazepine

Base Information

• Chemical Name: 11-(Piperazin-1-yl)dibenzo[b,f][1,4]oxazepine
• CAS No.: 21636-40-8
• Molecular Formula: C17H17N3O
• Molecular Weight: 279.14
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60427658
• Mol file: 21636-40-8.mol

Synonyms:11-(piperazin-1-yl)dibenzo[b,f][1,4]oxazepine;21636-40-8;11-piperazin-1-yldibenzo[b,f][1,4]oxazepine;6-piperazin-1-ylbenzo[b][1,4]benzoxazepine;SCHEMBL167601;DTXSID60427658;KVGUXITYUGRGRV-UHFFFAOYSA-N;BBL010011;MFCD07636844;STK500357;AKOS005171617;VS-02282;CS-0320684;11-(1-piperazinyl)dibenz[b,f][1,4]oxazepine;A878983;Dibenz[b,f][1,4]oxazepine, 11-(1-piperazinyl)-;Z2738902771;10-(PIPERAZIN-1-YL)-2-OXA-9-AZATRICYCLO[9.4.0.0(3),?]PENTADECA-1(11),3,5,7,9,12,14-HEPTAENE

Chemical Property of 11-(Piperazin-1-yl)dibenzo[b,f][1,4]oxazepine

Chemical Property:

• PSA: 36.86000
• Density: 1.27
• LogP: 2.47810
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 279.137162174
• Heavy Atom Count: 21
• Complexity: 392

Purity/Quality:

97% ^*data from raw suppliers

11-Piperazin-1-yldibenzo[b,f][1,4]oxazepine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)C2=NC3=CC=CC=C3OC4=CC=CC=C42
• Uses: 11-(1-Piperazinyl)dibenz[b,f][1,4]oxazepine is a metabolite of Loxapine. It can be used for treatment of neuropsychiatric diseases.

Technology Process of 11-(Piperazin-1-yl)dibenzo[b,f][1,4]oxazepine

There total 11 articles about 11-(Piperazin-1-yl)dibenzo[b,f][1,4]oxazepine 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: 88.0%

piperazine (110-85-0) + 11-chloro-dibenz<1,4>oxazepine (62469-61-8) → 11-(1-Piperazinyl)dibenz<1.4>oxazepin (21636-40-8)

Guidance literature:

In xylene; Heating;

DOI:10.1515/HC.2007.13.2-3.165

Reference yield:

piperazine (110-85-0) + potassium salicylaldehyde + 10H-dibenzo[b,f][1,4]oxazepin-11-one (3158-85-8) + 2-Chloronitrobenzene (88-73-3) → 11-(1-Piperazinyl)dibenz<1.4>oxazepin (21636-40-8)

Guidance literature:

TiCl₄; In toluene;

Reference yield:

2-nitro-2'-methyl diphenyl ether carboxylate (92164-06-2) → 11-(1-Piperazinyl)dibenz<1.4>oxazepin (21636-40-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 82 percent / H₂ / Raney nickel W-2 / methanol / 3620.13 Torr

2: 3.4 g / H₂SO₄ / dimethylformamide / 15 h / Heating

3: 40 percent / POCl₃; N,N-dimethylaniline / Heating

4: 88 percent / xylene / Heating

With sulfuric acid; hydrogen; N,N-dimethyl-aniline; trichlorophosphate; Raney nickel W-2; In methanol; N,N-dimethyl-formamide; xylene;

DOI:10.1515/HC.2007.13.2-3.165

upstream raw materials:

piperazine

11-chloro-dibenz<1,4>oxazepine

10H-dibenzo[b,f][1,4]oxazepin-11-one

2-nitro-2'-methyl diphenyl ether carboxylate