1-Boc-4-(4-Cyanobenzyl)piperazine

Base Information

• Chemical Name: 1-Boc-4-(4-Cyanobenzyl)piperazine
• CAS No.: 849237-14-5
• Molecular Formula: C17H23N3O2
• Molecular Weight: 301.389
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID70593318
• Mol file: 849237-14-5.mol

Synonyms:1-Boc-4-(4-Cyanobenzyl)piperazine;849237-14-5;TERT-BUTYL 4-(4-CYANOBENZYL)PIPERAZINE-1-CARBOXYLATE;4-(4-t-Boc-piperaz-1-yl-methyl)benzonitrile;tert-butyl 4-[(4-cyanophenyl)methyl]piperazine-1-carboxylate;4-(4-Cyanobenzyl)piperazine-1-carboxylic acid tert-butyl ester;SCHEMBL1066770;DTXSID70593318;ZAECAOSXCPXBPI-UHFFFAOYSA-N;MFCD08460357;AKOS015999462;DS-10351;DB-001470;CS-0154687;EN300-210874;tert-Butyl 4-(4-cyanobenzyl)piperazine-I-carboxylate;4-(4-Cyano-benzyl)-piperazine-1-carboxylic acid tert-butyl ester

Chemical Property of 1-Boc-4-(4-Cyanobenzyl)piperazine

Chemical Property:

• Vapor Pressure: 2.25E-07mmHg at 25°C
• Melting Point: 117-118°C
• Boiling Point: 423.4±45.0 °C(Predicted)
• PKA: 5.63±0.10(Predicted)
• PSA: 56.57000
• Density: 1.15±0.1 g/cm3(Predicted)
• LogP: 2.48678
• Storage Temp.: 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 301.17902698
• Heavy Atom Count: 22
• Complexity: 419

Purity/Quality:

97% ^*data from raw suppliers

4-(4-t-Boc-piperaz-1-yl-methyl)benzonitrile ^*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)CC2=CC=C(C=C2)C#N

Technology Process of 1-Boc-4-(4-Cyanobenzyl)piperazine

There total 3 articles about 1-Boc-4-(4-Cyanobenzyl)piperazine 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%

4-cyanobenzaldehyde (105-07-7) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → 4-(4-cyanobenzyl)piperazine-1-carboxylic acid tert-butyl ester (849237-14-5)

Guidance literature:

4-cyanobenzaldehyde; 1-t-Butoxycarbonylpiperazine; With acetic acid; In methanol;

With sodium cyanoborohydride; In deuteromethanol; at 80 ℃;

DOI:10.1002/cmdc.201600298

Reference yield:

4-cyanobenzyl bromide (17201-43-3) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → 4-(4-cyanobenzyl)piperazine-1-carboxylic acid tert-butyl ester (849237-14-5)

Guidance literature:

With triethylamine; In dichloromethane;

Reference yield:

sodium tris(acetoxy)borohydride (56553-60-7) + 4-cyanobenzaldehyde (105-07-7) + 1-t-Butoxycarbonylpiperazine (57260-71-6) → 4-(4-cyanobenzyl)piperazine-1-carboxylic acid tert-butyl ester (849237-14-5)

Guidance literature:

4-cyanobenzaldehyde; 1-t-Butoxycarbonylpiperazine; With acetic acid; In dichloromethane; at 20 ℃; for 0.5h;

sodium tris(acetoxy)borohydride; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1248/CPB.C20-00015

upstream raw materials:

4-cyanobenzyl bromide

1-t-Butoxycarbonylpiperazine

4-cyanobenzaldehyde

sodium tris(acetoxy)borohydride

Downstream raw materials:

4-(piperazin-1-ylmethyl)benzonitrile

4-((4-(L-phenylalanyl)piperazin-1-yl)methyl)benzonitrile

4-((4-((4-(4-acetylpiperazin-1-yl)benzyl)-L-phenylalanyl)piperazin-1-yl)methyl)benzonitrile

tert-butyl (S)-(1-(4-(4-cyanobenzyl)piperazin-1-yl)-1-oxo-3-phenylpropan-2-yl)carbamate