Agn-PC-0kkgtf

Base Information

• Chemical Name: Agn-PC-0kkgtf
• CAS No.: 5568-42-3
• Molecular Formula: C9H7 N5 O2
• Molecular Weight: 217.187
• DSSTox Substance ID: DTXSID70372761

Synonyms:5568-42-3;AGN-PC-0KKGTF;DTXSID70372761

Chemical Property of Agn-PC-0kkgtf

Chemical Property:

• Melting Point: 265-266 °C
• Boiling Point: 700.7°Cat760mmHg
• Flash Point: 377.6°C
• PSA: 98.12000
• Density: 1.25g/cm³
• LogP: 5.05600
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 458.19540532
• Heavy Atom Count: 34
• Complexity: 691

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)C1=CC=C(C=C1)[N+](=CC(=O)C2=CC=C(C=C2)C(=O)C=[N+](C3=CC=C(C=C3)N(C)C)[O-])[O-]

Technology Process of Agn-PC-0kkgtf

There total 5 articles about Agn-PC-0kkgtf 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: 97.0%

4-nitrobenzaldehdye (555-16-8) + 4H-1,2,4-triazol-3-amine (61-82-5,155-25-9,64598-23-8,65312-61-0,6051-75-8) → N-[(4'-nitrophenyl)methylidene]-4H-1,2,4-triazol-3-amine (5568-42-3)

Guidance literature:

In methanol; for 0.0833333h; Sonication;

DOI:10.1371/journal.pone.0229891

Reference yield: 85.0%

3(5)-amino-1,2,4-triazole (61-82-5) + 4-nitrobenzaldehdye (555-16-8) → N-[(4'-nitrophenyl)methylidene]-4H-1,2,4-triazol-3-amine (5568-42-3)

Guidance literature:

With piperidine; In isopropyl alcohol; for 10h; Reflux;

Reference yield: 73.0%

3(5)-amino-1,2,4-triazole (61-82-5) + 4-nitrobenzaldehdye (555-16-8) → (4-nitrobenzylidene)(1H-1,2,4-triazol-3-yl)amine (5568-42-3)

Guidance literature:

With acetic acid; In ethanol; Reflux;

DOI:10.1007/s13738-018-1433-9

upstream raw materials:

3⁽⁵⁾-amino-1,2,4-triazole

4-nitrobenzaldehdye

4H-1,2,4-triazol-3-amine

3-amino-1,2,4-triazole

Downstream raw materials:

C₁₀H₉N₅O₄S

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