1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid

Base Information

• Chemical Name: 1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid
• CAS No.: 125290-60-0
• Molecular Formula: C₂₂H₂₀F₃N₃O₃
• Molecular Weight: 431.414
• DSSTox Substance ID: DTXSID90925071
• Nikkaji Number: J384.490K
• ChEMBL ID: CHEMBL16237
• Mol file: 125290-60-0.mol

Synonyms:125290-60-0;1-(2,4-Difluorophenyl)-6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid;1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid;CHEMBL16237;SCHEMBL8623140;DTXSID90925071

Chemical Property of 1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid

Chemical Property:

• Vapor Pressure: 2.55E-17mmHg at 25°C
• Boiling Point: 641.2°C at 760 mmHg
• Flash Point: 341.6°C
• Density: 1.397g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 431.14567599
• Heavy Atom Count: 31
• Complexity: 751

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)C)F

Technology Process of 1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid

There total 2 articles about 1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid 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:

(RS)-2-methylpiperazine (109-07-9) + ethyl 6,7-difluoro-1-(2,4-difluorophenyl)-1,4-dihydro-5-methyl-4-oxo-3-quinolinecarboxylate (119916-37-9) → 6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid (125290-60-0,146981-12-6)

Guidance literature:

With hydrogenchloride; Yield given. Multistep reaction; 1.) CH₃CN, reflux, 18 h, 2.) 3 h;

DOI:10.1021/jm00107a040

Reference yield:

→ 6-fluoro-1-(2,4-difluorophenyl)-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid (125290-60-0,146981-12-6)

Guidance literature:

upstream raw materials:

(RS)-2-methylpiperazine

ethyl 6,7-difluoro-1-(2,4-difluorophenyl)-1,4-dihydro-5-methyl-4-oxo-3-quinolinecarboxylate

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