3-Fluoro-4-(4-methylpiperazin-1-YL)benzoic acid

Base Information

• Chemical Name: 3-Fluoro-4-(4-methylpiperazin-1-YL)benzoic acid
• CAS No.: 250683-76-2
• Molecular Formula: C12H15FN2O2
• Molecular Weight: 238.262
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID40593547
• Mol file: 250683-76-2.mol

Synonyms:250683-76-2;3-FLUORO-4-(4-METHYLPIPERAZIN-1-YL)BENZOIC ACID;3-fluoro-4-(4-methyl-1-piperazinyl)Benzoic acid;MFCD11156515;Benzoic acid, 3-fluoro-4-(4-methyl-1-piperazinyl)-;n-Hexylisobutylketone;SCHEMBL2430511;DTXSID40593547;JYHQNVGKXHJWKL-UHFFFAOYSA-N;AMY20281;AKOS000260134;AS-31618;SY006936;DB-067307;CS-0113109;EN300-57368;A877719

Chemical Property of 3-Fluoro-4-(4-methylpiperazin-1-YL)benzoic acid

Chemical Property:

• PSA: 43.78000
• LogP: 1.27860
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 238.11175589
• Heavy Atom Count: 17
• Complexity: 280

Purity/Quality:

97% ^*data from raw suppliers

3-Fluoro-4-(4-methylpiperazin-1-yl)benzoicacid ^*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)C(=O)O)F

Technology Process of 3-Fluoro-4-(4-methylpiperazin-1-YL)benzoic acid

There total 2 articles about 3-Fluoro-4-(4-methylpiperazin-1-YL)benzoic 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: 43.0%

4-(4-methyl-piperazin-1-yl)-3-fluoro-benzoic acid methyl ester (948018-58-4) → 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid (250683-76-2)

Guidance literature:

4-(4-methyl-piperazin-1-yl)-3-fluoro-benzoic acid methyl ester; With sodium hydroxide; water; In methanol; at 50 ℃; for 3h;

With hydrogenchloride; In water; pH=6;

Reference yield:

→ 3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid (250683-76-2)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; at 50 ℃; for 48h;

Reference yield: 80.0%

3-fluoro-4-(4-methylpiperazin-1-yl)benzoic acid (250683-76-2) + 2-(2-methyl-1H-indol-1-yl)ethan-1-amine (883535-89-5) → 3-fluoro-N-(2-(2-methyl-1H-indol-1-yl)ethyl)-4-(4-methylpiperazin-1-yl)benzamide (1416881-57-6)

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In dichloromethane; at 20 ℃; for 3h;

upstream raw materials:

4-(4-methyl-piperazin-1-yl)-3-fluoro-benzoic acid methyl ester

Downstream raw materials:

4-(4-methylpiperazin-1-yl)-3-fluorobenzonitrile

N-[2-chloro-5-(4-cyanobenzamido)phenyl]-3-fluoro-4-(4-methylpiperazin-1-yl)benzamide

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

3-fluoro-N-(2-(2-methyl-1H-indol-1-yl)ethyl)-4-(4-methylpiperazin-1-yl)benzamide