Methyl 2-(piperazin-1-yl)nicotinate

Base Information

• Chemical Name: Methyl 2-(piperazin-1-yl)nicotinate
• CAS No.: 104813-92-5
• Molecular Formula: C₁₁H₁₅N₃O₂
• Molecular Weight: 221.259
• DSSTox Substance ID: DTXSID50602795
• Wikidata: Q82499979
• Mol file: 104813-92-5.mol

Synonyms:104813-92-5;Methyl 2-(piperazin-1-yl)nicotinate;methyl 2-piperazin-1-ylpyridine-3-carboxylate;Methyl 2-(piperazin-1-yl)pyridine-3-carboxylate;2-(1-PIPERAZINYL)-3-PYRIDINECARBOXYLIC ACID METHYL ESTER;SCHEMBL6965268;DTXSID50602795;ZFACJYCETZHQFY-UHFFFAOYSA-N;Methyl2-(piperazin-1-yl)nicotinate;AKOS011276016;2-piperazinylnicotinic acid methyl ester

Chemical Property of Methyl 2-(piperazin-1-yl)nicotinate

Chemical Property:

• Vapor Pressure: 5.93E-06mmHg at 25°C
• Refractive Index: 1.544
• Boiling Point: 379.3°Cat760mmHg
• Flash Point: 183.2°C
• PSA: 54.46000
• Density: 1.171g/cm³
• LogP: 0.67160
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 221.116426730
• Heavy Atom Count: 16
• Complexity: 241

Purity/Quality:

Methyl2-(piperazin-1-yl)nicotinate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(N=CC=C1)N2CCNCC2

Technology Process of Methyl 2-(piperazin-1-yl)nicotinate

There total 2 articles about Methyl 2-(piperazin-1-yl)nicotinate 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: 35.0%

piperazine (110-85-0) + methyl 2-chloropyridine-3-carboxylate (40134-18-7) → 2-Piperazin-1-yl-nicotinic acid methyl ester (104813-92-5)

Guidance literature:

In isopropyl alcohol; for 24h; Heating;

DOI:10.1021/jm00398a021

Reference yield:

2-chloronicotinic acid (2942-59-8) → 2-Piperazin-1-yl-nicotinic acid methyl ester (104813-92-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / methanol / 4 h / -15 °C

2: 35 percent / propan-2-ol / 24 h / Heating

In methanol; isopropyl alcohol;

DOI:10.1021/jm00398a021

upstream raw materials:

piperazine

methyl 2-chloropyridine-3-carboxylate

2-chloronicotinic acid