3-(4-Methylpiperazin-4-ium-1-yl)benzoate

Base Information

• Chemical Name: 3-(4-Methylpiperazin-4-ium-1-yl)benzoate
• CAS No.: 215309-01-6
• Molecular Formula: C12H16N2O2
• Molecular Weight: 220.271
• Hs Code.: 2933599090
• Mol file: 215309-01-6.mol

Synonyms:

Chemical Property of 3-(4-Methylpiperazin-4-ium-1-yl)benzoate

Chemical Property:

• Vapor Pressure: 4.02E-07mmHg at 25°C
• Melting Point: 187-190 °C
• Refractive Index: 1.579
• Boiling Point: 400.2 °C at 760 mmHg
• Flash Point: 195.8 °C
• PSA: 43.78000
• Density: 1.188 g/cm³
• LogP: 1.13950
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.121177757
• Heavy Atom Count: 16
• Complexity: 244

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(4-Methylpiperazin-1-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 22-26-36/37/39

MSDS Files:

Useful:

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

Technology Process of 3-(4-Methylpiperazin-4-ium-1-yl)benzoate

There total 5 articles about 3-(4-Methylpiperazin-4-ium-1-yl)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:

methyl 3-(4-methylpiperazin-1-yl)benzoate (474334-89-9) → 3-(4-methyl-1-piperazinyl)benzoic acid (215309-01-6)

Guidance literature:

methyl 3-(4-methylpiperazin-1-yl)benzoate; With lithium hydroxide; water; In tetrahydrofuran; at 20 ℃; for 6h;

With hydrogenchloride; In tetrahydrofuran; water; pH=7;

Reference yield:

3-(4-Methylpiperazinyl)-benzoic acid tert-butyl ester (251457-29-1) → 3-(4-methyl-1-piperazinyl)benzoic acid (215309-01-6)

Guidance literature:

In dichloromethane; trifluoroacetic acid;

Reference yield:

3-(4-methyl-piperazin-1-yl)-benzoic acid butyl ester (849753-22-6) → 3-(4-methyl-1-piperazinyl)benzoic acid (215309-01-6)

Guidance literature:

With sodium hydroxide; In methanol; for 24h; Heating;

DOI:10.1016/j.ejmech.2003.12.008

upstream raw materials:

3-(4-methyl-piperazin-1-yl)-benzoic acid butyl ester

meta-aminobenzoic acid

nitrogen mustard

3-(4-Methylpiperazinyl)-benzoic acid tert-butyl ester

Downstream raw materials:

N-(2-(2-methyl-1H-indol-1-yl)ethyl)-3-(4-methylpiperazin-1-yl)benzamide

N'-{2-cyano-9-[3-(dimethylamino)propyl]-9H-purin-6-yI}-N'-cyclopentyl-3-(4-methyl-1-piperazinyl)benzohydrazide trifluoroacetate

N'-(2-cyano-9-methyl-9H-purin-6-yI)-N'-cyclohexyl-3-(4-methyl-1-piperazinyl)benzohydrazide trifluoroacetate

N'-(2-cyano-9-methyl-9H-purin-6-yI)-N'-cyclopentyl-3-(4-methyl-1-piperazinyl)benzohydrazide trifluoroacetate

Refernces

• 1、 Moloney, Gerard P.,Garavelas, Agatha,Martin, Graeme R.,Maxwell, Miles,Glen, Robert C.. "Synthesis and serotonergic activity of variously substituted (3-amido)phenylpiperazine derivatives and benzothiophene-4-piperazine derivatives: Novel antagonists for the vascular 5-HT1B receptor". . p. 305 - 321. Retrieved 2007/10/03.