3-(4-Methylpiperazin-1-yl)aniline

Base Information

• Chemical Name: 3-(4-Methylpiperazin-1-yl)aniline
• CAS No.: 148546-99-0
• Molecular Formula: C11H17N3
• Molecular Weight: 191.276
• Hs Code.: 29339900
• European Community (EC) Number: 689-016-2
• ChEMBL ID: CHEMBL129399
• DSSTox Substance ID: DTXSID90468655
• Nikkaji Number: J1.678.201G
• Wikidata: Q72495606
• Mol file: 148546-99-0.mol

Synonyms:3-(4-Methylpiperazin-1-yl)aniline;148546-99-0;Benzenamine, 3-(4-methyl-1-piperazinyl)-;3-(4-methyl-1-piperazinyl)aniline;MFCD08435857;3-(4-methylpiperazin-1-yl)benzenamine;CHEMBL129399;3-(4-Methyl-piperazin-1-yl)aniline;SCHEMBL448110;DTXSID90468655;RJGHJWKQCJAJEP-UHFFFAOYSA-N;AMY31321;3-(4-methylpiperazine-1-yl)aniline;BDBM50097722;CL1607;1-(3-aminophenyl)-4-methylpiperazine;1-(3-aminophenyl)-4-methylpiperizine;AKOS004117957;3-(4-methylpiperazin-1-yl)phenylamine;AC-2686;CS-W003509;PS-6245;3-(4-Methylpiperazin-1-yl)-phenylamine;SY002556;3-(4-Methyl-piperazin-1-yl)-phenylamine;1-Amino-3-(N-methyl-N'-piperazinyl)benzene;FT-0602370;1-amino-3-(n-methyl-n'-piperazinyl) benzene;3-(4-methylpiperazin-1-yl)aniline, AldrichCPR;3- pound 4-methyl-piperazin-1-yl pound(c)aniline;A808782;W-205679

Chemical Property of 3-(4-Methylpiperazin-1-yl)aniline

Chemical Property:

• Melting Point: 98-99 °C
• Boiling Point: 353.082 °C at 760 mmHg
• PKA: 7.88±0.42(Predicted)
• Flash Point: 164.907 °C
• PSA: 140.24000
• Density: 1.093 g/cm³
• LogP: -0.83992
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• Solubility.: soluble in Methanol
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 191.142247555
• Heavy Atom Count: 14
• Complexity: 175

Purity/Quality:

99.50% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 20/21/22-34
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=CC=CC(=C2)N

Technology Process of 3-(4-Methylpiperazin-1-yl)aniline

There total 12 articles about 3-(4-Methylpiperazin-1-yl)aniline 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: 100.0%

1‐methyl‐4‐(3‐nitrophenyl)piperazine (148546-97-8) → 3-(4-methylpiperazin-1-yl)aniline (148546-99-0)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In methanol; at 20 ℃;

DOI:10.1016/j.ejmech.2021.113215

Reference yield: 100.0%

→ 3-(4-methylpiperazin-1-yl)aniline (148546-99-0)

Guidance literature:

Reference yield:

1-(3-nitrophenyl)piperazine (54054-85-2) → 3-(4-methylpiperazin-1-yl)aniline (148546-99-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 98 percent / HCO₂H / Heating

2: 58 percent / SnCl₂*2H₂O; HCl / 24 h / 20 °C

With hydrogenchloride; formic acid; tin(ll) chloride;

DOI:10.1021/jm010901y

upstream raw materials:

1‐methyl‐4‐(3‐nitrophenyl)piperazine

1-methyl-piperazine

3-fluoro-1-nitrobenzene

1-(3-nitrophenyl)piperazine

Downstream raw materials:

5-(1H-indol-4-yl)-1-methyl-3-((3-(4-methylpiperazin-1-yl)phenyl)amino)pyrazin-2(1H)-one

5-(1-(4-(tert-butyl)benzoyl)-1H-indol-4-yl)-1-methyl-3-((3-(4-methylpiperazin-1-yl)phenyl)amino)pyrazin-2(1H)-one

5-bromo-1-methyl-3-((3-(4-methylpiperazin-1-yl)phenyl)amino)pyrazin-2(1H)-one

Ethyl 2-[(5-methyl-2-{[3-(4-methyl-1-piperazinyl)phenyl]amino}-4-pyrimidinyl)amino]benzoate

Refernces

• 1、 -. "NOTCH INHIBITORS AND USES THEREOF". Paragraph 0740; 0743-0744. . Retrieved 2021/11/26.
• 2、 Heng, Hao,Wang, Zhijie,Li, Hongmei,Huang, Yatian,Lan, Qingyuan,Guo, Xiaoxing,Zhang, Liang,Zhi, Yanle,Cai, Jiongheng,Qin, Tianren,Xiang, Li,Wang, Shuxian,Chen, Yadong,Lu, Tao,Lu, Shuai. "Combining structure- and property-based optimization to identify selective FLT3-ITD inhibitors with good antitumor efficacy in AML cell inoculated mouse xenograft model". . p. 248 - 267. Retrieved 2019/05/21.