CID 6919009

Base Information

• Chemical Name: CID 6919009
• CAS No.: 70458-92-3
• Molecular Formula: C17H20FN3O3
• Molecular Weight: 333.363
• Mol file: 70458-92-3.mol

Synonyms:

Chemical Property of CID 6919009

Chemical Property:

• Vapor Pressure: 5.05E-12mmHg at 25°C
• Melting Point: 270-272° (dec)
• Refractive Index: 1.593
• Boiling Point: 529.1 °C at 760 mmHg
• PKA: 0.16±0.20(Predicted)
• Flash Point: 273.8 °C
• PSA: 65.78000
• Density: 1.32 g/cm³
• LogP: 1.61340
• Storage Temp.: 2-8°C
• Solubility.: Aqueous Acid (Slightly), Methanol (Slightly), Water (Slightly)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 333.14886967
• Heavy Atom Count: 24
• Complexity: 540

Purity/Quality:

99%, ^*data from raw suppliers

Pefloxacin ^*data from reagent suppliers

Safty Information:

• Pictogram(s): N
• Hazard Codes: N

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CC[NH+](CC3)C)F)C(=O)[O-]
• Uses: antibacterial;DNA gyrase inhibitor

Technology Process of CID 6919009

There total 22 articles about CID 6919009 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: 90.0%

1-methyl-piperazine (109-01-3) + 7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (68077-26-9) → Pefloxacin (70458-92-3) + 7-Chloro-1-ethyl-6-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid

Guidance literature:

In water; for 13h; Heating;

DOI:10.1515/HC.2005.11.5.415

Reference yield: 85.0%

4-(t-butyldimethylsilyl)-1-methyl piperazine + 7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (68077-26-9) + tetra-n-butylammoniumfluoride trihydrate (22206-57-1,153005-55-1) → Pefloxacin (70458-92-3)

Guidance literature:

In water; acetonitrile;

Reference yield: 85.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinoline carboxylic acid (70458-96-7) → Pefloxacin (70458-92-3)

Guidance literature:

With formic acid; Heating;

DOI:10.1021/jm00186a014

upstream raw materials:

1-methyl-piperazine

6,7-difluoro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

7-chloro-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

formaldehyd

Refernces

• 1、 Vasiliev,Golovnev. "Synthesis and structure of C17H22FN3O32+ · CuCl42-". . p. 177 - 180. Retrieved 2010.
• 2、 Abaee, M. Saeed,Sharifi, Ruhollah,Borhani, Shahin,Heravi, Majid M.,Motahari, Hossein. "Convenient one pot synthesis of some fluoroquinolones in aqueous media". . p. 415 - 418. Retrieved 2007/10/03.