3-Fluoro-4-(4-methylpiperazin-1-yl)aniline

Base Information

• Chemical Name: 3-Fluoro-4-(4-methylpiperazin-1-yl)aniline
• CAS No.: 221198-99-8
• Molecular Formula: C11H16 F N3
• Molecular Weight: 209.267
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID40382418
• Wikidata: Q82173771
• Mol file: 221198-99-8.mol

Synonyms:3-fluoro-4-(4-methylpiperazin-1-yl)aniline;221198-99-8;3-Fluoro-4-(4-methyl-1-piperazinyl)benzenamine;3-fluoro-4-(4-methyl-1-piperazinyl)aniline;3-Fluoro-4-(4-methylpiperazino)aniline;BENZENAMINE, 3-FLUORO-4-(4-METHYL-1-PIPERAZINYL)-;MFCD05663793;SCHEMBL159044;DTXSID40382418;GOPUCAPKOUZKPS-UHFFFAOYSA-N;STK895327;AKOS000111514;AM86770;CCG-358893;CS-W021915;PB20123;SY003774;FT-0680523;3-fluoro-4-(4-methylpiperazine-1-yl)aniline;EN300-231127;3-Fluoro-4-(4-methylpiperazin-1-yl)phenylamine;6R-1024;A815942;[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amine;W-206734;3-fluoro-4-(4-methylpiperazin-1-yl)aniline, AldrichCPR;3-FLUORO-4-(4-METHYL-PIPERAZIN-1-YL)-PHENYLAMINE

Chemical Property of 3-Fluoro-4-(4-methylpiperazin-1-yl)aniline

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 87-89
• Refractive Index: 1.572
• Boiling Point: 349.457°C at 760 mmHg
• PKA: 7.56±0.42(Predicted)
• Flash Point: 165.146°C
• PSA: 32.50000
• Density: 1.167g/cm³
• LogP: 1.74380
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 209.13282569
• Heavy Atom Count: 15
• Complexity: 204

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)N)F

Technology Process of 3-Fluoro-4-(4-methylpiperazin-1-yl)aniline

There total 5 articles about 3-Fluoro-4-(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-(2-fluoro-4-aminophenyl)-4-methylpiperazine (221198-99-8)

Guidance literature:

Reference yield: 98.0%

3-fluoro-4-(4-methylpiperazin-1-yl)nitrobenzene (221198-29-4) → 1-(2-fluoro-4-aminophenyl)-4-methylpiperazine (221198-99-8)

Guidance literature:

3-fluoro-4-(4-methylpiperazin-1-yl)nitrobenzene; With palladium on activated charcoal; In ethanol; at 70 ℃; for 1h;

With hydrazine; In ethanol; at 70 ℃; for 2h;

DOI:10.1016/j.bioorg.2019.103361

Reference yield:

3,4-difluoronitrobenzene (369-34-6) → 1-(2-fluoro-4-aminophenyl)-4-methylpiperazine (221198-99-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 49 percent / 100 °C

2: H₂ / Pd/C / ethanol / 16 h / 20 °C

With hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1021/jm060435i

upstream raw materials:

3-fluoro-4-(4-methylpiperazin-1-yl)nitrobenzene

1-methyl-piperazine

3,4-difluoronitrobenzene

Downstream raw materials:

N-(3-fluoro-4-(4-methylpiperazin-1-yl)phenyl)-1-(4-methoxybenzyl)-3-methyl-1H-pyrazolo[3,4-b]pyridin-5-amine

3-(3-fluoro-4-(4-methylpiperazin-1-yl)phenyl)-2,6-dimethylpyrimidine-4(3H)-one

N-(3-((2-((3-fluoro-4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)phenyl)prop-2-enamide

N-(3-fluoro-4- (4-methylpiperazin-1-yl)phenyl)-4-(3-nitrophenoxy)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-D]pyrimidin-2-amine

Refernces

• 1、 -. "NOTCH INHIBITORS AND USES THEREOF". Paragraph 0855; 0858-0859. . Retrieved 2021/11/26.
• 2、 -. "WEE1 inhibitors as well as preparation and application thereof". Paragraph 0667; 0674-0676. . Retrieved 2020/10/14.