Diethyl 2,5-diaminocyclohexa-1,4-diene-1,4-dicarboxylate

Base Information

• Chemical Name: Diethyl 2,5-diaminocyclohexa-1,4-diene-1,4-dicarboxylate
• CAS No.: 17658-02-5
• Molecular Formula: C12H18N2O4
• Molecular Weight: 254.28200
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID90384220
• Wikidata: Q82176193

Synonyms:17658-02-5;diethyl 2,5-diaminocyclohexa-1,4-diene-1,4-dicarboxylate;1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-diamino-, 1,4-diethyl ester;Maybridge1_001886;Oprea1_192139;HMS546N16;DTXSID90384220;CCG-41365;AKOS024322390;SR-01000631450-1;1,4-DIETHYL 2,5-DIAMINOCYCLOHEXA-1,4-DIENE-1,4-DICARBOXYLATE;2,5-DIAMINO-CYCLOHEXA-1,4-DIENE-1,4-DICARBOXYLIC ACID DIETHYL ESTER

Chemical Property of Diethyl 2,5-diaminocyclohexa-1,4-diene-1,4-dicarboxylate

Chemical Property:

• Melting Point: 117-119 °C
• Boiling Point: 429.5±45.0 °C(Predicted)
• PSA: 104.64000
• Density: 1.220±0.06 g/cm3(Predicted)
• LogP: 1.73260
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 254.12665706
• Heavy Atom Count: 18
• Complexity: 384

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(CC(=C(C1)N)C(=O)OCC)N

Technology Process of Diethyl 2,5-diaminocyclohexa-1,4-diene-1,4-dicarboxylate

There total 5 articles about Diethyl 2,5-diaminocyclohexa-1,4-diene-1,4-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: 96.0%

diethyl 2,5-dihydroxy-1,4-cyclohexadiene-1,4-dicarboxylate (16877-79-5) → Diethyl 2,5-diamino-1,4-cyclohexadiene-1,4-dicarboxylate (17658-02-5)

Guidance literature:

With ammonia; In ethanol; at 80 ℃; for 12h;

DOI:10.1055/s-1980-29132

Reference yield:

diethyl 1,4-cyclohexanedione-2,5-dicarboxylate (787-07-5) → Diethyl 2,5-diamino-1,4-cyclohexadiene-1,4-dicarboxylate (17658-02-5)

Guidance literature:

With ammonia; at 100 ℃; Reinigen des Reaktionsproduktes durch Behandeln mit alkoh. Kalilauge;

Reference yield:

diethyl 1,4-cyclohexanedione-2,5-dicarboxylate (787-07-5) + ammonium acetate (631-61-8,92206-38-7) → Diethyl 2,5-diamino-1,4-cyclohexadiene-1,4-dicarboxylate (17658-02-5)

Guidance literature:

beim Zusammenschmelzen;

upstream raw materials:

diethyl 1,4-cyclohexanedione-2,5-dicarboxylate

ammonium acetate

diethyl 2,5-dihydroxy-1,4-cyclohexadiene-1,4-dicarboxylate

ammonia

Downstream raw materials:

diethyl 2,5-diaminoterephthalate

2,5-Bis-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylamino)-cyclohexa-1,4-diene-1,4-dicarboxylic acid diethyl ester

2,3a,4,6,7a,8-hexahydro-2,6-bisbenzo<1,2-c,4,5-c>dipyrazole-3,7-dione

C₈H₁₄N₆O₂

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