Dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate

Base Information

• Chemical Name: Dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
• CAS No.: 3787-10-8
• Molecular Formula: C6H8N4O4
• Molecular Weight: 200.154
• NSC Number: 244398
• DSSTox Substance ID: DTXSID30418376
• Nikkaji Number: J505.646B
• Mol file: 3787-10-8.mol

Synonyms:3787-10-8;dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate;NSC244398;SCHEMBL13528338;DTXSID30418376;HMS1666E20;CCG-42719;NSC-244398;SR-01000632696-1;Actinomycin D, 3(A)(or 3(B))-(cis-4-chloro-L-proline)-;3,6-dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate;1,2-Dihydro-1,2,4,5-tetrazine-3,6-dicarboxylic acid dimethyl ester

Chemical Property of Dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate

Chemical Property:

• Vapor Pressure: 0.0108mmHg at 25°C
• Boiling Point: 262.6°Cat760mmHg
• Flash Point: 112.6°C
• Density: 1.59g/cm³
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 200.05455475
• Heavy Atom Count: 14
• Complexity: 290

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=NNC(=NN1)C(=O)OC

Technology Process of Dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate

There total 3 articles about Dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate 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: 87.0%

2-Phenylimidazole (670-96-2) + 1,2,4,5-tetrazine-3,6-dicarboxylic acid dimethyl ester (2166-14-5) → 1,4-Dihydro-1,2,4,5-tetrazin-3,6-dicarbonsaeuredimethylester (3787-10-8) + dimethyl 2-phenyl-1H-imidazo[4,5-d]pyridazine-4,7-dicarboxylate (359792-90-8)

Guidance literature:

In tetrahydrofuran; at 20 ℃; Heating;

DOI:10.1016/S0040-4020(01)00476-8

Reference yield: 50.0%

N-acetyl iminostilbene (19209-60-0) + 1,2,4,5-tetrazine-3,6-dicarboxylic acid dimethyl ester (2166-14-5) → dimethyl 9-acetyl-9H-dibenzo[b,f]pyridazino[4,5-d]azepine-1,4-dicarboxylate + 1,4-Dihydro-1,2,4,5-tetrazin-3,6-dicarbonsaeuredimethylester (3787-10-8)

Guidance literature:

In toluene; at 130 ℃; for 12h; Sealed tube; Inert atmosphere;

DOI:10.1080/00397911.2020.1828925

Reference yield:

1,2,4,5-tetrazine-3,6-dicarboxylic acid dimethyl ester (2166-14-5) + 2-phenylsulfonyl-2-azabicyclo<3.3.1>non-6-ene (91653-04-2) → 1,4-Dihydro-1,2,4,5-tetrazin-3,6-dicarbonsaeuredimethylester (3787-10-8) + 2-phenylsulfonyl-3',6'-bis(methoxycarbonyl)-6,7-(4',5'-pyridazino)-2-azabicyclo<3.3.1>non-6-ene (91653-06-4)

Guidance literature:

In chloroform; at 50 ℃; for 15h;

DOI:10.1246/bcsj.57.806

upstream raw materials:

1,2,4,5-tetrazine-3,6-dicarboxylic acid dimethyl ester

2-phenylsulfonyl-2-azabicyclo<3.3.1>non-6-ene

2-Phenylimidazole

N-acetyl iminostilbene

Downstream raw materials:

2,7-Bis-(4-chloro-phenyl)-diiimidazo[1,5-b;1',5'-e][1,2,4,5]tetrazine-1,3,6,8-tetraone

2,7-Di-p-tolyl-diiimidazo[1,5-b;1',5'-e][1,2,4,5]tetrazine-1,3,6,8-tetraone

7-(4-Chlorphenyl)2,6,7,8-tetrahydro-8-oxo-6-thioxoimidazo<1,5-b><1,2,4,5>tetrazin-3-carbonsaeuremethylester

2,7-Bis-(4-ethoxy-phenyl)-diiimidazo[1,5-b;1',5'-e][1,2,4,5]tetrazine-1,3,6,8-tetraone

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