Methyl 3-(4-methylpiperazin-1-yl)benzoate

Base Information

• Chemical Name: Methyl 3-(4-methylpiperazin-1-yl)benzoate
• CAS No.: 474334-89-9
• Molecular Formula: C13H18N2O2
• Molecular Weight: 234.298
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID70584685
• Mol file: 474334-89-9.mol

Synonyms:474334-89-9;Methyl 3-(4-methylpiperazin-1-yl)benzoate;Methyl 3-(4-Methyl-1-piperazinyl)benzoate;1-(3-Carbomethoxyphenyl)-4-methylpiperazine;1-(3-CARBOMETHOXYPHENYL)-4-METHYLPIPERA&;SCHEMBL1490676;AMY5125;DTXSID70584685;LPOJJZXQESTVEV-UHFFFAOYSA-N;ZTA33489;MFCD07369792;AKOS022182050;AS-31193;SY022120;CS-0204318;1-(3-Carbomethoxyphenyl)-4-methylpiperazine, 97%

Chemical Property of Methyl 3-(4-methylpiperazin-1-yl)benzoate

Chemical Property:

• Vapor Pressure: 1.94E-05mmHg at 25°C
• Refractive Index: n20/D 1.563(lit.)
• Boiling Point: 169-172 °C/0.9 mmHg(lit.)
• PKA: 7.67±0.42(Predicted)
• Flash Point: 110 °C
• PSA: 32.78000
• Density: 1.119 g/mL at 25 °C(lit.)
• LogP: 1.22790
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 234.136827821
• Heavy Atom Count: 17
• Complexity: 262

Purity/Quality:

98% ^*data from raw suppliers

1-(3-Carbomethoxyphenyl)-4-methylpiperazine 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=CC=CC(=C2)C(=O)OC

Technology Process of Methyl 3-(4-methylpiperazin-1-yl)benzoate

There total 2 articles about Methyl 3-(4-methylpiperazin-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: 31.0%

1-methyl-piperazine (109-01-3) + methyl 3-iodo-benzoate (618-91-7) → methyl 3-(4-methylpiperazin-1-yl)benzoate (474334-89-9)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In 1,4-dioxane; at 80 ℃; for 18h; Inert atmosphere;

Reference yield:

→ methyl 3-(4-methylpiperazin-1-yl)benzoate (474334-89-9)

Guidance literature:

With palladium diacetate; caesium carbonate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100 ℃; for 18h; Inert atmosphere;

Reference yield: 43.0%

methyl 3-(4-methylpiperazin-1-yl)benzoate (474334-89-9) → (3-(4-methylpiperazin-1-yl)phenyl)methanol (123987-13-3)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 70 ℃; for 2h;

upstream raw materials:

1-methyl-piperazine

methyl 3-iodo-benzoate

Downstream raw materials:

3-(4-methyl-1-piperazinyl)benzoic acid

3-(3-(4-methylpiperazin-1-yl)phenyl)-3-oxopropanenitrile

(3-(4-methylpiperazin-1-yl)phenyl)methanol

3-(4-methyl-1-piperazinyl) benzoyl chloride

Refernces

• 1、 -. "OXABOROLE ESTERS AND USES THEREOF". Page/Page column 63. . Retrieved 2017/12/05.