Cyclobenzaprine N-Oxide

Base Information

• Chemical Name: Cyclobenzaprine N-Oxide
• CAS No.: 6682-26-4
• Molecular Formula: C20H21 N O
• Molecular Weight: 291.393
• Hs Code.: 2921499090
• European Community (EC) Number: 875-659-8
• UNII: 7TP3TV1XES
• DSSTox Substance ID: DTXSID20216929
• Nikkaji Number: J1.029.234D
• Mol file: 6682-26-4.mol

Synonyms:N,N-dimethyl-5H-dibenzo(a,d)cycloheptene-delta 5,alpha-propylamine N-oxide

Chemical Property of Cyclobenzaprine N-Oxide

Chemical Property:

• Melting Point: 106-108°C
• PKA: 4.62±0.40(Predicted)
• PSA: 29.43000
• LogP: 4.58730
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 291.162314293
• Heavy Atom Count: 22
• Complexity: 409

Purity/Quality:

97% ^*data from raw suppliers

Cyclobenzaprine N-Oxide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+](C)(CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31)[O-]
• Uses: A metabolite of Cyclobenzaprine hydrochloride

Technology Process of Cyclobenzaprine N-Oxide

There total 2 articles about Cyclobenzaprine N-Oxide 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:

Cyclobenzaprine (303-53-7) → cyclobenzaprine N-oxide (6682-26-4)

Guidance literature:

With dihydrogen peroxide; In methanol; for 168h;

DOI:10.1016/j.tetlet.2010.08.045

Reference yield:

→ cyclobenzaprine N-oxide (6682-26-4)

Guidance literature:

5-(N.N-Dimethylaminopropyliden)-5H-dibenzocyclohepten, H2O2;

Reference yield: 92.0%

cyclobenzaprine N-oxide (6682-26-4) → Cyclobenzaprine (303-53-7)

Guidance literature:

With sodium tetrahydroborate; In water; at 50 - 60 ℃; chemoselective reaction;

DOI:10.1016/j.tetlet.2010.08.045

upstream raw materials:

Cyclobenzaprine

Downstream raw materials:

Cyclobenzaprine

Refernces

• 1、 Gowda, Narendra B.,Rao, Gopal Krishna,Ramakrishna, Ramesha A.. "A chemoselective deoxygenation of N-oxides by sodium borohydride-Raney nickel in water". supporting information; experimental part. p. 5690 - 5693. Retrieved 2010/11/05.