1-(2-Fluoro-4-nitrophenyl)-4-methylpiperazine

Base Information

• Chemical Name: 1-(2-Fluoro-4-nitrophenyl)-4-methylpiperazine
• CAS No.: 221198-29-4
• Molecular Formula: C11H14FN3O2
• Molecular Weight: 239.249
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID80382417
• Wikidata: Q72475389
• Mol file: 221198-29-4.mol

Synonyms:1-(2-fluoro-4-nitrophenyl)-4-methylpiperazine;221198-29-4;Piperazine, 1-(2-fluoro-4-nitrophenyl)-4-methyl-;MFCD02633484;Cambridge id 5846150;Oprea1_528727;SCHEMBL854050;DTXSID80382417;UWZIHNDVFUJRHD-UHFFFAOYSA-N;AKOS003286242;AC-8455;AM86769;SY005338;CS-0172452;FT-0756012;6R-1021;A878703;SR-01000221719;J-014524;SR-01000221719-1

Chemical Property of 1-(2-Fluoro-4-nitrophenyl)-4-methylpiperazine

Chemical Property:

• Vapor Pressure: 1.55E-05mmHg at 25°C
• Melting Point: 71-72 °C
• Refractive Index: 1.562
• Boiling Point: 365.6 °C at 760 mmHg
• PKA: 7.15±0.42(Predicted)
• Flash Point: 174.9 °C
• PSA: 52.30000
• Density: 1.267 g/cm³
• LogP: 2.01180
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 239.10700486
• Heavy Atom Count: 17
• Complexity: 276

Purity/Quality:

97% ^*data from raw suppliers

1-(2-Fluoro-4-nitrophenyl)-4-methylpiperazine ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=C(C=C(C=C2)[N+](=O)[O-])F

Technology Process of 1-(2-Fluoro-4-nitrophenyl)-4-methylpiperazine

There total 1 articles about 1-(2-Fluoro-4-nitrophenyl)-4-methylpiperazine 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: 98.0%

1-methyl-piperazine (109-01-3) + 3,4-difluoronitrobenzene (369-34-6) → 3-fluoro-4-(4-methylpiperazin-1-yl)nitrobenzene (221198-29-4)

Guidance literature:

With triethylamine; In ethyl acetate; at 20 ℃;

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-fluoro-4-(4-methylpiperazin-1-yl)nitrobenzene (221198-29-4) → 2,6-dimethylphenyl (2,4-dimethoxyphenyl)-(2-((3-fluoro-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)carbamate

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd/C / ethanol / 16 h / 20 °C

2: trifluoroacetic acid / propan-2-ol / 24 h / 100 °C

With hydrogen; trifluoroacetic acid; palladium on activated charcoal; In ethanol; isopropyl alcohol;

DOI:10.1021/jm060435i

upstream raw materials:

1-methyl-piperazine

3,4-difluoronitrobenzene

Downstream raw materials:

1-(2-fluoro-4-aminophenyl)-4-methylpiperazine

(E)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)acrylamide

(E)-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]cinnamamide