3,6-Dihydro-5,6-dimethyl-6-(4-methylphenyl)-2H-1,3,4-oxadiazin-2-one

Base Information

• Chemical Name: 3,6-Dihydro-5,6-dimethyl-6-(4-methylphenyl)-2H-1,3,4-oxadiazin-2-one
• CAS No.: 105889-08-5
• Molecular Formula: C₁₂H₁₄N₂O₂
• Molecular Weight: 218.255
• DSSTox Substance ID: DTXSID20909788
• Mol file: 105889-08-5.mol

Synonyms:BRN 5539845;105889-08-5;2H-1,3,4-Oxadiazin-2-one, 3,6-dihydro-5,6-dimethyl-6-(4-methylphenyl)-;3,6-Dihydro-5,6-dimethyl-6-(4-methylphenyl)-2H-1,3,4-oxadiazin-2-one;DTXSID20909788;LS-98988;5,6-Dimethyl-6-(4-methylphenyl)-6H-1,3,4-oxadiazin-2-ol

Chemical Property of 3,6-Dihydro-5,6-dimethyl-6-(4-methylphenyl)-2H-1,3,4-oxadiazin-2-one

Chemical Property:

• PSA: 54.18000
• Density: 1.18g/cm³
• LogP: 1.40150
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.105527694
• Heavy Atom Count: 16
• Complexity: 319

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C2(C(=NNC(=O)O2)C)C

Technology Process of 3,6-Dihydro-5,6-dimethyl-6-(4-methylphenyl)-2H-1,3,4-oxadiazin-2-one

There total 2 articles about 3,6-Dihydro-5,6-dimethyl-6-(4-methylphenyl)-2H-1,3,4-oxadiazin-2-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:

N'-[2-Hydroxy-1-methyl-2-p-tolyl-prop-(E)-ylidene]-hydrazinecarboxylic acid methyl ester → 5,6-Dimethyl-6-p-tolyl-3,6-dihydro-[1,3,4]oxadiazin-2-one (105889-08-5)

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; benzene; for 40h; Heating;

Reference yield:

N'-[2-Hydroxy-1-methyl-2-p-tolyl-prop-(E)-ylidene]-hydrazinecarboxylic acid ethyl ester → 5,6-Dimethyl-6-p-tolyl-3,6-dihydro-[1,3,4]oxadiazin-2-one (105889-08-5)

Guidance literature:

With potassium tert-butylate; In tert-butyl alcohol; benzene; for 40h; Heating;

Reference yield:

5,6-Dimethyl-6-p-tolyl-3,6-dihydro-[1,3,4]oxadiazin-2-one (105889-08-5) + methyl iodide (74-88-4) → 3,5,6-Trimethyl-6-p-tolyl-3,6-dihydro-[1,3,4]oxadiazin-2-one (105889-09-6)

Guidance literature:

With sodium ethanolate; Yield given. Multistep reaction; 1) EtOH, RT, 12 h, 2) EtOH, 48 h, 30 deg C;

Downstream raw materials:

3-Benzyl-5,6-dimethyl-6-p-tolyl-3,6-dihydro-[1,3,4]oxadiazin-2-one

3,5,6-Trimethyl-6-p-tolyl-3,6-dihydro-[1,3,4]oxadiazin-2-one