1,2,4-Triazolo(3,4-a)phthalazine, 6-(4-methyl-1-piperazinyl)-3-phenyl-

Base Information

• Chemical Name: 1,2,4-Triazolo(3,4-a)phthalazine, 6-(4-methyl-1-piperazinyl)-3-phenyl-
• CAS No.: 87539-99-9
• Molecular Formula: C20H20N6
• Molecular Weight: 344.413
• DSSTox Substance ID: DTXSID50236392
• Wikidata: Q83118340
• ChEMBL ID: CHEMBL13663

Synonyms:BRN 6438114;87539-99-9;1,2,4-Triazolo(3,4-a)phthalazine, 6-(4-methyl-1-piperazinyl)-3-phenyl-;6-(4-Methyl-1-piperazinyl)-3-phenyl-1,2,4-triazolo(3,4-a)phthalazine;CHEMBL13663;DTXSID50236392;C20H20N6;C20-H20-N6;LS-156606

Chemical Property of 1,2,4-Triazolo(3,4-a)phthalazine, 6-(4-methyl-1-piperazinyl)-3-phenyl-

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 49.56000
• Density: 1.33g/cm³
• LogP: 2.69920
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 344.17494466
• Heavy Atom Count: 26
• Complexity: 473

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=NN3C(=NN=C3C4=CC=CC=C42)C5=CC=CC=C5

Technology Process of 1,2,4-Triazolo(3,4-a)phthalazine, 6-(4-methyl-1-piperazinyl)-3-phenyl-

There total 5 articles about 1,2,4-Triazolo(3,4-a)phthalazine, 6-(4-methyl-1-piperazinyl)-3-phenyl- 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: 83.0%

1-methyl-piperazine (109-01-3) + 4-chloro-1-phthalazinone benzylidenehydrazone (56813-52-6,67458-24-6) → 3-phenyl-6-(4-methylpiperazin-1-yl)-1,2,4-triazolo[3,4-α]phthalazine (87539-99-9)

Guidance literature:

With potassium phosphate; silver nitrate; In N,N-dimethyl-formamide; at 100 ℃; for 48h; Reagent/catalyst; Solvent; Temperature; Catalytic behavior;

DOI:10.1039/d0nj01206h

Reference yield: 80.0%

1-methyl-piperazine (109-01-3) + 6-chloro-3-phenyl-1,2,4-triazolo[3,4-a]phthalazine (56813-54-8) → 3-phenyl-6-(4-methylpiperazin-1-yl)-1,2,4-triazolo[3,4-α]phthalazine (87539-99-9)

Guidance literature:

With hydrogenchloride; potassium iodide; In ethanol; at 100 ℃; for 8h;

DOI:10.1021/jm00401a010

Reference yield:

1-chloro-4-hydrazinophthalazine (51935-42-3,59275-72-8) → 3-phenyl-6-(4-methylpiperazin-1-yl)-1,2,4-triazolo[3,4-α]phthalazine (87539-99-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 92 percent / 0.1N HCl / 0.17 h / 60 °C

2: 74 percent / Br₂, sodium acetate / acetic acid / 1 h / Ambient temperature

3: 80 percent / KI, HCl / ethanol / 8 h / 100 °C

With hydrogenchloride; bromine; sodium acetate; potassium iodide; In ethanol; acetic acid;

DOI:10.1021/jm00401a010

upstream raw materials:

1-methyl-piperazine

6-chloro-3-phenyl-1,2,4-triazolo[3,4-a]phthalazine

1-chloro-4-hydrazinophthalazine

benzaldehyde

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