2-Piperazin-4-ium-1-ylbenzoate

Base Information

• Chemical Name: 2-Piperazin-4-ium-1-ylbenzoate
• CAS No.: 446831-27-2
• Molecular Formula: C11H14N2O2
• Molecular Weight: 206.244
• Hs Code.: 2933599090
• Mol file: 446831-27-2.mol

Synonyms:

Chemical Property of 2-Piperazin-4-ium-1-ylbenzoate

Chemical Property:

• Vapor Pressure: 4.33E-07mmHg at 25°C
• Refractive Index: 1.58
• Boiling Point: 399.2 °C at 760 mmHg
• Flash Point: 195.2 °C
• PSA: 52.57000
• Density: 1.211 g/cm³
• LogP: 1.18820
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 206.105527694
• Heavy Atom Count: 15
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

2-(Piperazin-1-yl)benzoic acid 97.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CN(CC[NH2+]1)C2=CC=CC=C2C(=O)[O-]

Technology Process of 2-Piperazin-4-ium-1-ylbenzoate

There total 2 articles about 2-Piperazin-4-ium-1-ylbenzoate 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:

2-(piperazin-1-yl)benzonitrile (111373-03-6) → 2-(piperazin-1-yl)benzoic acid (446831-27-2)

Guidance literature:

With potassium hydroxide; In ethanol; Heating;

DOI:10.1021/jm0304109

Reference yield:

2-piperazin-1-yl-benzoic acid methyl ester (159974-63-7) → 2-(piperazin-1-yl)benzoic acid (446831-27-2)

Guidance literature:

With sodium hydroxide;

Reference yield: 87.0%

2-(piperazin-1-yl)benzoic acid (446831-27-2) → [2-(piperazin-1-yl)phenyl]methanol (321909-01-7)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20 ℃; for 3h; Inert atmosphere;

upstream raw materials:

2-(piperazin-1-yl)benzonitrile

2-piperazin-1-yl-benzoic acid methyl ester

Downstream raw materials:

2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid

4-(2-(hydroxymethyl)phenyl)piperazine-1-carboxylic acid tert-butyl ester

1-t-butoxycarbonyl-4-(2-(methanesulfonyloxymethyl)phenyl)-piperazine

1-tert-butoxycarbonyl-4-(2-(imidazol-1-ylmethyl)phenyl)piperazine

Refernces

• 1、 -. "PHENYLSULFOXIDE AND PHENYLSULFONE DERIVATIVES". Page/Page column 55. . Retrieved 2010/02/07.