3-(4-Acetyl-piperazin-1-YL)-4-fluoroaniline

Base Information

• Chemical Name: 3-(4-Acetyl-piperazin-1-YL)-4-fluoroaniline
• CAS No.: 75001-84-2
• Molecular Formula: C12H16 F N3 O
• Molecular Weight: 237.27
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID50508440
• Wikidata: Q82365348
• Mol file: 75001-84-2.mol

Synonyms:75001-84-2;3-(4-ACETYL-PIPERAZIN-1-YL)-4-FLUOROANILINE;1-[4-(5-amino-2-fluorophenyl)piperazin-1-yl]ethanone;3-(4-acetylpiperazin-1-yl)-4-fluoroaniline;SCHEMBL10375746;DTXSID50508440;AKOS022660099;A9577;FT-0604246;1-[4-(5-Amino-2-fluorophenyl)piperazin-1-yl]ethan-1-one

Chemical Property of 3-(4-Acetyl-piperazin-1-YL)-4-fluoroaniline

Chemical Property:

• Vapor Pressure: 1.09E-08mmHg at 25°C
• Melting Point: 132 °C(Solv: benzene (71-43-2))
• Refractive Index: 1.58
• Boiling Point: 461.2°C at 760 mmHg
• PKA: 5.43±0.10(Predicted)
• Flash Point: 232.7°C
• PSA: 49.57000
• Density: 1.245g/cm³
• LogP: 1.66050
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 237.12774030
• Heavy Atom Count: 17
• Complexity: 279

Purity/Quality:

99%min ^*data from raw suppliers

1-[4-(5-amino-2-fluorophenyl)-1-piperazinyl]-Ethanone 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)N1CCN(CC1)C2=C(C=CC(=C2)N)F

Technology Process of 3-(4-Acetyl-piperazin-1-YL)-4-fluoroaniline

There total 4 articles about 3-(4-Acetyl-piperazin-1-YL)-4-fluoroaniline 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-acetyl-4-(2-fluoro-5-nitrophenyl)piperazine (75001-48-8) → 4-fluoro-3-(4-acetyl-1-piperazinyl)aniline (75001-84-2)

Guidance literature:

With hydrogen; palladium on activated charcoal; Ambient temperature;

DOI:10.1021/jm00186a014

Reference yield:

1-(o-fluorophenyl)piperazine (1011-15-0) → 4-fluoro-3-(4-acetyl-1-piperazinyl)aniline (75001-84-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 87 percent / dimethylformamide / 1 h / 80 - 90 °C

2: 44 percent / conc. H₂SO₄, 60percent HNO₃ / 2 h / 10 °C

3: 100 percent / H₂ / 10percent palladium on charcoal / Ambient temperature

With sulfuric acid; hydrogen; nitric acid; palladium on activated charcoal; In N,N-dimethyl-formamide;

DOI:10.1021/jm00186a014

Reference yield:

N-acetylpiperidine (13889-98-0) + 3-chloro-4-fluorophenylamine (367-21-5) → N-cyclopropyl-4-fluoro-3(4-acetyl-1-piperazinyl)aniline + 4-fluoro-3-(4-acetyl-1-piperazinyl)aniline (75001-84-2)

Guidance literature:

In N-methyl-acetamide; water;

upstream raw materials:

1-acetyl-4-(2-fluoro-5-nitrophenyl)piperazine

1-acetyl-4-(o-fluorophenyl)piperazine

1-(o-fluorophenyl)piperazine

N-acetylpiperidine

Refernces

• 1、 Koga, Hiroshi,Itoh, Akira,Murayama, Satoshi,Suzue, Seigo,Irikura, Tsutomu. "Structure-Activity Relationships of Antibacterial 6,7- and 7,8-Disubstituted 1-Alkyl-1,4-dihydro-4-oxoquinoline-3-carboxylic Acids". . p. 1358 - 1363. Retrieved 2007/10/02.