3-(1H-1,2,4-triazol-1-yl)piperidine

Base Information

• Chemical Name: 3-(1H-1,2,4-triazol-1-yl)piperidine
• CAS No.: 774511-83-0
• Molecular Formula: C₇H₁₂N₄
• Molecular Weight: 152.199
• Hs Code.: 2933399990
• European Community (EC) Number: 842-471-2
• Nikkaji Number: J3.092.611K
• Mol file: 774511-83-0.mol

Synonyms:3-(1H-1,2,4-triazol-1-yl)piperidine;774511-83-0;3-(1,2,4-triazol-1-yl)piperidine;Piperidine, 3-(1H-1,2,4-triazol-1-yl)- (9CI);ZFB51183;CS1734;MFCD14632032;AKOS010602526;SB41454;BS-41785;DA-02885;1-(piperidin-3-yl)-1h-1,2,4-triazole;CS-0036668;EN300-71194

Chemical Property of 3-(1H-1,2,4-triazol-1-yl)piperidine

Chemical Property:

• Boiling Point: 306.7±52.0 °C(Predicted)
• PKA: 8.52±0.10(Predicted)
• PSA: 42.74000
• Density: 1.34±0.1 g/cm3(Predicted)
• LogP: 0.53140
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 152.106196400
• Heavy Atom Count: 11
• Complexity: 128

Purity/Quality:

97% ^*data from raw suppliers

3-(1H-1,2,4-triazol-1-yl)piperidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CNC1)N2C=NC=N2

Technology Process of 3-(1H-1,2,4-triazol-1-yl)piperidine

There total 2 articles about 3-(1H-1,2,4-triazol-1-yl)piperidine 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: 93.0%

3-(1H-1,2,4-triazol-1-yl)pyridine (25775-04-6) → 3-(1H-1,2,4-triazol-1-yl)piperidine (774511-83-0)

Guidance literature:

With 5%-palladium/activated carbon; hydrogen; In methanol; at 80 ℃; for 24h; under 76005.1 Torr;

DOI:10.1055/s-0031-1291126

Reference yield:

3-Bromopyridine (626-55-1,163928-56-1) → 3-(1H-1,2,4-triazol-1-yl)piperidine (774511-83-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: copper(l) iodide; N,N`-dimethylethylenediamine / N,N-dimethyl-formamide / 12 h / Reflux; Inert atmosphere

1.3: 0.5 h

2.1: 5%-palladium/activated carbon; hydrogen / methanol / 24 h / 80 °C / 76005.1 Torr

With copper(l) iodide; 5%-palladium/activated carbon; hydrogen; N,N`-dimethylethylenediamine; In methanol; N,N-dimethyl-formamide;

DOI:10.1055/s-0031-1291126

upstream raw materials:

3-Bromopyridine

3-(1H-1,2,4-triazol-1-yl)pyridine