Methyl 4-(4-Boc-1-piperazinyl)-3-chlorobenzoate

Base Information

• Chemical Name: Methyl 4-(4-Boc-1-piperazinyl)-3-chlorobenzoate
• CAS No.: 906559-46-4
• Molecular Formula: C17H23ClN2O4
• Molecular Weight: 354.834
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID70693928
• Wikidata: Q82622917
• Mol file: 906559-46-4.mol

Synonyms:Methyl 4-(4-Boc-1-piperazinyl)-3-chlorobenzoate;906559-46-4;tert-butyl 4-(2-chloro-4-methoxycarbonylphenyl)piperazine-1-carboxylate;MFCD18651754;tert-Butyl 4-(2-chloro-4-(methoxycarbonyl)phenyl)piperazine-1-carboxylate;tert-Butyl 4-[2-chloro-4-(methoxycarbonyl)phenyl]piperazine-1-carboxylate;SCHEMBL10306695;DTXSID70693928;AMY20555;AKOS015902464;AC-23550;AS-32426;SY013465;FT-0735836;A860737

Chemical Property of Methyl 4-(4-Boc-1-piperazinyl)-3-chlorobenzoate

Chemical Property:

• PSA: 59.08000
• LogP: 3.18660
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 354.1346349
• Heavy Atom Count: 24
• Complexity: 458

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-(4-boc-1-piperazinyl)-3-chlorobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)Cl

Technology Process of Methyl 4-(4-Boc-1-piperazinyl)-3-chlorobenzoate

There total 2 articles about Methyl 4-(4-Boc-1-piperazinyl)-3-chlorobenzoate 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: 74.0%

methyl 3-chloro-4-fluorobenzoate (234082-35-0) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → tert-butyl 4-(2-chloro-4-methoxycarbonylphenyl)piperazine-1-carboxylate (906559-46-4)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 100 ℃; for 10h; Sealed tube;

Reference yield:

3-chloro-4-fluorobenzoic acid (403-16-7) → tert-butyl 4-(2-chloro-4-methoxycarbonylphenyl)piperazine-1-carboxylate (906559-46-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / methanol / 16 h / Reflux

2: potassium carbonate / dimethyl sulfoxide / 10 h / 100 °C / Sealed tube

With sulfuric acid; potassium carbonate; In methanol; dimethyl sulfoxide;

Reference yield: 73.0%

tert-butyl 4-(2-chloro-4-methoxycarbonylphenyl)piperazine-1-carboxylate (906559-46-4) → 4-(4-tert-butoxycarbonylpiperazin-1-yl)-3-chlorobenzoic acid

Guidance literature:

With lithium hydroxide monohydrate; In tetrahydrofuran; methanol; at 60 ℃; for 12h;

upstream raw materials:

methyl 3-chloro-4-fluorobenzoate

1-t-Butoxycarbonylpiperazine

3-chloro-4-fluorobenzoic acid

Downstream raw materials:

3-chloro-N-methyl-4-(piperazin-1-yl)benzamide

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