2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-6-one

Base Information

• Chemical Name: 2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-6-one
• CAS No.: 13689-45-7
• Molecular Formula: C13H17NO
• Molecular Weight: 203.284
• DSSTox Substance ID: DTXSID10367959
• Wikidata: Q82154179
• ChEMBL ID: CHEMBL1376108
• Mol file: 13689-45-7.mol

Synonyms:2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-6-one;13689-45-7;MLS000054514;CHEMBL1376108;DTXSID10367959;HMS2505M05;AKOS024298964;SMR000060882;EU-0040454;Z56801801;1,3,4,5,7,8,9,10-octahydro-6(2H)-phenanthridinone;1,3,4,5,7,8,9,10-octahydrophenanthridin-6(2 h )-one;1,2,3,4,5,6,7,8,9,10-DECAHYDROPHENANTHRIDIN-6-ONE

Chemical Property of 2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-6-one

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 203.131014166
• Heavy Atom Count: 15
• Complexity: 376

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC2=C(C1)C3=C(CCCC3)NC2=O

Technology Process of 2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-6-one

There total 2 articles about 2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-6-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: 18.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + urethane (51-79-6) → 1,3,4,5,7,8,9,10-octahydro-2H-phenanthridin-6-one (13689-45-7) + 1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene (1610-39-5)

Guidance literature:

With aluminium trichloride; In Petroleum ether; benzene; for 5h; Heating;

Reference yield:

cyclohexene-1-carboxylic acid (636-82-8) → 1,3,4,5,7,8,9,10-octahydro-2H-phenanthridin-6-one (13689-45-7)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine, diphenylphosphoryl azide / toluene / 1 h, room temp., reflux, several hours

2: 81 percent / toluene / 48 h / Heating

With diphenylphosphoranyl azide; triethylamine; In toluene;

DOI:10.1021/jo00197a061

Reference yield:

1,3,4,5,7,8,9,10-octahydro-2H-phenanthridin-6-one (13689-45-7) → 6(5H)-phenanthridinone (1015-89-0)

Guidance literature:

With 4-methylisopropylbenzene; palladium on activated charcoal; at 220 ℃; for 5h; sealed tube;

upstream raw materials:

cyclohexanone

urethane

cyclohexene-1-carboxylic acid

Downstream raw materials:

6(5H)-phenanthridinone

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