5-Oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile

Base Information

• Chemical Name: 5-Oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile
• CAS No.: 299922-02-4
• Molecular Formula: C19H16N4O
• Molecular Weight: 316.35700
• DSSTox Substance ID: DTXSID50408693
• Mol file: 299922-02-4.mol

Synonyms:5-oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile;299922-02-4;HMS1375A18;ChemDiv2_002130;Oprea1_852202;DTXSID50408693;AKOS001745203;EU-0052512;SR-01000529525;SR-01000529525-1;1,2,2-TRICYANO-4-OXO-6-PHENYL-5-PROPYLCYCLOHEXYL CYANIDE

Chemical Property of 5-Oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile

Chemical Property:

• PSA: 112.23000
• LogP: 3.22642
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 316.13241115
• Heavy Atom Count: 24
• Complexity: 677

Purity/Quality:

5-OXO-3-PHENYL-4-PROPYLCYCLOHEXANE-1,1,2,2-TETRACARBONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1C(C(C(CC1=O)(C#N)C#N)(C#N)C#N)C2=CC=CC=C2

Technology Process of 5-Oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile

There total 1 articles about 5-Oxo-3-phenyl-4-propylcyclohexane-1,1,2,2-tetracarbonitrile 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: 61.0%

2-propyl-1-phenyl-buten-(1)-one-(3) (3543-42-8) + ethenetetracarbonitrile (670-54-2) → 5-oxo-3-phenyl-4-propyl-cyclohexane-1,1,2,2-tetracarbonitrile (299922-02-4)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; at 40 - 50 ℃;

Reference yield: 95.0%

5-oxo-3-phenyl-4-propyl-cyclohexane-1,1,2,2-tetracarbonitrile (299922-02-4) → 5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,3-tricarbonitrile (342405-99-6)

Guidance literature:

With sulfuric acid; In 1,4-dioxane; water; for 0.166667h; Heating;

DOI:10.1023/A:1020882402873

Reference yield: 95.0%

5-oxo-3-phenyl-4-propyl-cyclohexane-1,1,2,2-tetracarbonitrile (299922-02-4) → 5-amino-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,2-tricarbonitrile

Guidance literature:

With ammonia; for 0.0166667h;

DOI:10.1023/A:1013841127456

upstream raw materials:

2-propyl-1-phenyl-buten-⁽¹⁾-one-⁽³⁾

ethenetetracarbonitrile

Downstream raw materials:

5-hydroxy-7-oxo-3-phenyl-4-propyl-6-azabicyclo[3.2.1]octane-1,2,3-tricarbonitrile

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