Isobutyl piperazine-1-carboxylate

Base Information

• Chemical Name: Isobutyl piperazine-1-carboxylate
• CAS No.: 23672-96-0
• Molecular Formula: C9H18N2O2
• Molecular Weight: 186.254
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID60472648
• Wikidata: Q82301675
• Mol file: 23672-96-0.mol

Synonyms:Isobutyl piperazine-1-carboxylate;23672-96-0;2-methylpropyl Piperazine-1-carboxylate;Piperazine-1-carboxylic acid isobutyl ester;SCHEMBL112264;isobutyl 1-piperazinecarboxylate;Isobutylpiperazine-1-carboxylate;DTXSID60472648;KPEKTRARZLEBCG-UHFFFAOYSA-N;AKOS000204132;piperazine N-carboxylic acid isobutyl ester;piperazine-N-carboxylic acid isobutyl ester;CS-0450013;EN300-61642;1-Piperazinecarboxylic acid, 2-methylpropyl ester

Chemical Property of Isobutyl piperazine-1-carboxylate

Chemical Property:

• PSA: 41.57000
• LogP: 0.95090
• Storage Temp.: 2-8°C
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 186.136827821
• Heavy Atom Count: 13
• Complexity: 165

Purity/Quality:

95+% ^*data from raw suppliers

Piperazine-1-carboxylicacidisobutylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COC(=O)N1CCNCC1

Technology Process of Isobutyl piperazine-1-carboxylate

There total 5 articles about Isobutyl piperazine-1-carboxylate 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: 82.0%

4-Benzyl-piperazine-1-carboxylic acid isobutyl ester (94012-26-7) → 1-piperazino-carboxylic acid isobutyl ester (23672-96-0)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol; for 4h; under 2206.5 Torr;

Reference yield:

piperazine (110-85-0) + isobutyl chloroformate (543-27-1) → 1-piperazino-carboxylic acid isobutyl ester (23672-96-0)

Guidance literature:

wss. Loesung des Piperazins vom pH 3;

DOI:10.1021/jo01159a018

Reference yield:

isobutyl chloroformate (543-27-1) → 1-piperazino-carboxylic acid isobutyl ester (23672-96-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 85 percent / triethylamine / benzene / 2 h

2: 82 percent / hydrogen / 10percent Pd/C / ethanol / 4 h / 2206.5 Torr

With hydrogen; triethylamine; palladium on activated charcoal; In ethanol; benzene;

upstream raw materials:

piperazine

isobutyl chloroformate

4-Benzyl-piperazine-1-carboxylic acid isobutyl ester

Downstream raw materials:

4-(3-chloro-phenyl)-piperazine-1-carboxylic acid isobutyl ester

C₂₀H₂₉ClN₂O₄

4-(2-{4-[3-((R)-2-methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-2-oxo-ethyl)-piperazine-1-carboxylic acid isobutyl ester

isobutyl 4-(2-(2-hydroxyphenyl)pyridin-4-yI)piperazine-1-carboxylate

Refernces

• 1、 Zulli, Allison L.,Aimone, Lisa D.,Mathiasen, Joanne R.,Gruner, John A.,Raddatz, Rita,Bacon, Edward R.,Hudkins, Robert L.. "Substituted phenoxypropyl-(R)-2-methylpyrrolidine aminomethyl ketones as histamine-3 receptor inverse agonists". . p. 2807 - 2810. Retrieved 2012/05/20.
• 2、 -. "N-Acylsulfonamide apoptosis promoters". . . Retrieved 2008/06/13.