2-(4-Methylpiperazin-4-ium-1-carbonyl)benzoate

Base Information

• Chemical Name: 2-(4-Methylpiperazin-4-ium-1-carbonyl)benzoate
• CAS No.: 20320-46-1
• Molecular Formula: C13H16 N2 O3
• Molecular Weight: 248.282
• Hs Code.: 2933599090
• Mol file: 20320-46-1.mol

Synonyms:

Chemical Property of 2-(4-Methylpiperazin-4-ium-1-carbonyl)benzoate

Chemical Property:

• Vapor Pressure: 1.22E-08mmHg at 25°C
• Boiling Point: 443.3°Cat760mmHg
• Flash Point: 221.9°C
• PSA: 60.85000
• Density: 1.253g/cm³
• LogP: 0.64820
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 248.11609238
• Heavy Atom Count: 18
• Complexity: 319

Purity/Quality:

99% ^*data from raw suppliers

2-(4-Methylpiperazine-1-carbonyl)benzoic acid 95%+ ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[NH+]1CCN(CC1)C(=O)C2=CC=CC=C2C(=O)[O-]

Technology Process of 2-(4-Methylpiperazin-4-ium-1-carbonyl)benzoate

There total 2 articles about 2-(4-Methylpiperazin-4-ium-1-carbonyl)benzoate 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: 96.0%

1-methyl-piperazine (109-01-3) + phthalic anhydride (85-44-9) → 2-[(4-methylpiperazin-1-yl)carbonyl]benzoic acid (20320-46-1)

Guidance literature:

In tetrahydrofuran; at 20 ℃;

DOI:10.1016/j.bmc.2008.08.006

Reference yield:

→ 2-[(4-methylpiperazin-1-yl)carbonyl]benzoic acid (20320-46-1)

Guidance literature:

Phthalsaeureanhydrid, 4-Methyl-piperazin;

DOI:10.1021/jo01045a087

Reference yield: 36.0%

(3-exo)-8-[(6-fluoro-2-naphthyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine dihydrochloride + 2-[(4-methylpiperazin-1-yl)carbonyl]benzoic acid (20320-46-1) → N-{(3-exo)-8-[(6-fluoro-2-naphthyl)methyl]-8-azabicyclo[3.2.1]oct-3-yl}-2-[(4-methylpiperazin-1-yl)carbonyl]benzamide (1078712-06-7)

Guidance literature:

With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; In dichloromethane; at 20 ℃;

DOI:10.1016/j.bmc.2008.08.006

upstream raw materials:

1-methyl-piperazine

phthalic anhydride

Downstream raw materials:

N-{(3-exo)-8-[(6-fluoro-2-naphthyl)methyl]-8-azabicyclo[3.2.1]oct-3-yl}-2-[(4-methylpiperazin-1-yl)carbonyl]benzamide

Refernces

• 1、 Husain,Misra,Shukla. "Search for potent anthelmintics. Part IX: 4-substituted-1-piperazinylcarbonyl acrylic/propionic/nitro benzoic acids". . p. 171 - 172. Retrieved 2007/10/09.