Methyl 3-fluoro-4-(piperazin-1-yl)benzoate

Base Information

• Chemical Name: Methyl 3-fluoro-4-(piperazin-1-yl)benzoate
• CAS No.: 234082-10-1
• Molecular Formula: C12H15FN2O2
• Molecular Weight: 238.262
• DSSTox Substance ID: DTXSID90593658
• Wikidata: Q82488178
• Mol file: 234082-10-1.mol

Synonyms:234082-10-1;methyl 3-fluoro-4-(piperazin-1-yl)benzoate;methyl 3-fluoro-4-piperazin-1-ylbenzoate;Methyl 3-Fluoro-4-(1-piperazinyl)benzoate;Benzoic acid, 3-fluoro-4-(1-piperazinyl)-, methyl ester;SCHEMBL5022275;DTXSID90593658;OOQVRLBVSZGEPA-UHFFFAOYSA-N;MFCD11872768;SY272651;DB-386331

Chemical Property of Methyl 3-fluoro-4-(piperazin-1-yl)benzoate

Chemical Property:

• PSA: 41.57000
• LogP: 1.41570
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 238.11175589
• Heavy Atom Count: 17
• Complexity: 269

Purity/Quality:

98% ,99% , ^*data from raw suppliers

Methyl3-fluoro-4-(piperazin-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=C(C=C1)N2CCNCC2)F

Technology Process of Methyl 3-fluoro-4-(piperazin-1-yl)benzoate

There total 3 articles about Methyl 3-fluoro-4-(piperazin-1-yl)benzoate 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: 78.0%

piperazine (110-85-0) + methyl 3,4-difluorobenzoate (369-25-5) → methyl 3-fluoro-4-(piperazin-1-yl)benzoate (234082-10-1)

Guidance literature:

In dimethyl sulfoxide; at 80 ℃; for 4.5h;

DOI:10.1016/j.bmc.2005.10.060

Reference yield:

3,4-Difluorobenzoic acid (455-86-7) → methyl 3-fluoro-4-(piperazin-1-yl)benzoate (234082-10-1)

Guidance literature:

Multi-step reaction with 2 steps

1.1: thionyl chloride / 0.25 h / 0 °C

1.2: 20 °C

2.1: dipotassium hydrogenphosphate / dimethyl sulfoxide / 8 h / Reflux

With dipotassium hydrogenphosphate; thionyl chloride; In dimethyl sulfoxide;

DOI:10.1016/j.ejmech.2016.09.007

Reference yield:

→ methyl 3-fluoro-4-(piperazin-1-yl)benzoate (234082-10-1)

Guidance literature:

upstream raw materials:

piperazine

methyl 3,4-difluorobenzoate

3,4-Difluorobenzoic acid

Downstream raw materials:

4-(4-(tert-butoxycarbonyl)piperazin-1-yl)-3-fluorobenzoic acid