3,6-Bis[(4-chlorophenyl)methyl]-1,4-dihydro-1,2,4,5-tetrazine

Base Information

• Chemical Name: 3,6-Bis[(4-chlorophenyl)methyl]-1,4-dihydro-1,2,4,5-tetrazine
• CAS No.: 82481-31-0
• Molecular Formula: C₁₆H₁₄Cl₂N₄
• Molecular Weight: 333.22
• ChEMBL ID: CHEMBL2441231
• DSSTox Substance ID: DTXSID20413739
• Wikidata: Q82222067
• Mol file: 82481-31-0.mol

Synonyms:AC1NQXQ8;82481-31-0;CHEMBL2441231;DTXSID20413739

Chemical Property of 3,6-Bis[(4-chlorophenyl)methyl]-1,4-dihydro-1,2,4,5-tetrazine

Chemical Property:

• XLogP3: 5.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 332.0595519
• Heavy Atom Count: 22
• Complexity: 382

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC2=NNC(=NN2)CC3=CC=C(C=C3)Cl)Cl

Technology Process of 3,6-Bis[(4-chlorophenyl)methyl]-1,4-dihydro-1,2,4,5-tetrazine

There total 2 articles about 3,6-Bis[(4-chlorophenyl)methyl]-1,4-dihydro-1,2,4,5-tetrazine 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: 32.0%

p-chlorobenzyl cyanide (140-53-4) → 3,6-bis(4-chlorobenzyl)-1,4-dihydro-s-tetrazine (82481-31-0)

Guidance literature:

With sulfur; hydrazine hydrate; In ethanol; Heating;

DOI:10.1016/j.bmcl.2006.04.066

Reference yield:

3,6-bis(4-chlorobenzyl)-1,2,4,5-tetrazine (71200-54-9) → 3,6-bis(4-chlorobenzyl)-1,4-dihydro-s-tetrazine (82481-31-0)

Guidance literature:

With sodium dithionite; In methanol; water; for 1h; Ambient temperature;

Reference yield:

3,6-bis(4-chlorobenzyl)-1,4-dihydro-s-tetrazine (82481-31-0) → 3-(4-chlorobenzyl)-6-(4-chlorophenyl)-7-methoxyimidazo<1,2-b>-s-tetrazine (71200-56-1) + 2,5-bis(4-chlorobenzyl)-1,3,4-oxadiazole (82481-37-6)

Guidance literature:

With potassium hydroxide; air; In methanol; for 2h; Ambient temperature;

upstream raw materials:

3,6-bis(4-chlorobenzyl)-1,2,4,5-tetrazine

p-chlorobenzyl cyanide

Downstream raw materials:

3-(4-chlorobenzyl)-6-(4-chlorophenyl)-7-methoxyimidazo<1,2-b>-s-tetrazine

2,5-bis(4-chlorobenzyl)-1,3,4-oxadiazole