1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-dimethyl-3-phenyl-

Base Information

• Chemical Name: 1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-dimethyl-3-phenyl-
• CAS No.: 87539-96-6
• Molecular Formula: C17H15N5
• Molecular Weight: 289.34
• DSSTox Substance ID: DTXSID20236389
• Wikidata: Q83118336
• ChEMBL ID: CHEMBL14105
• Mol file: 87539-96-6.mol

Synonyms:BRN 6422766;87539-96-6;1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-dimethyl-3-phenyl-;N,N-Dimethyl-3-phenyl-1,2,4-triazolo(3,4-a)phthalazin-6-amine;CHEMBL14105;SCHEMBL10662302;DTXSID20236389;LS-156558

Chemical Property of 1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-dimethyl-3-phenyl-

Chemical Property:

• Melting Point: 177-178 °C(Solv: ethanol (64-17-5))
• PKA: 2.21±0.40(Predicted)
• PSA: 46.32000
• Density: 1.27g/cm³
• LogP: 3.01050
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 289.13274550
• Heavy Atom Count: 22
• Complexity: 381

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C1=NN2C(=NN=C2C3=CC=CC=C31)C4=CC=CC=C4

Technology Process of 1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-dimethyl-3-phenyl-

There total 4 articles about 1,2,4-Triazolo(3,4-a)phthalazin-6-amine, N,N-dimethyl-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: 85.0%

6-chloro-3-phenyl-1,2,4-triazolo[3,4-a]phthalazine (56813-54-8) + dimethyl amine (124-40-3) → 3-phenyl-N,N-dimethyl-1,2,4-triazolo[3,4-a]phthalazin-6-amine (87539-96-6)

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-N,N-dimethyl-1,2,4-triazolo[3,4-a]phthalazin-6-amine (87539-96-6)

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

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

DOI:10.1021/jm00401a010

Reference yield:

benzaldehyde (100-52-7) → 3-phenyl-N,N-dimethyl-1,2,4-triazolo[3,4-a]phthalazin-6-amine (87539-96-6)

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: 85 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:

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

dimethyl amine

1-chloro-4-hydrazinophthalazine

benzaldehyde