1-(4-Cyanobenzyl)piperazine

Base Information

• Chemical Name: 1-(4-Cyanobenzyl)piperazine
• CAS No.: 89292-70-6
• Molecular Formula: C12H15N3
• Molecular Weight: 201.271
• Hs Code.: 2933599090
• European Community (EC) Number: 857-057-7
• DSSTox Substance ID: DTXSID40366197
• Wikidata: Q82151318
• Mol file: 89292-70-6.mol

Synonyms:1-(4-Cyanobenzyl)piperazine;89292-70-6;4-(piperazin-1-ylmethyl)benzonitrile;4-[(piperazin-1-yl)methyl]benzonitrile;1-(4-cyano-benzyl)-piperazine;4-cyanobenzylpiperazine;1-(4-cyanobenzyl)-piperazine;1-(4-Cyanobenzyl )piperazine;SCHEMBL1001038;DTXSID40366197;RPOOHOJBILYQET-UHFFFAOYSA-N;HMS1780C10;4-(1-piperazinylmethyl)benzonitrile;alpha-(1-piperazinyl)-p-tolunitrile;MFCD04972584;AKOS000198971;FS-2100;BP-10458;1-(4-cyano-benzyl)-piperazine, AldrichCPR;4-(piperazin-1-ylmethyl)benzenecarbonitrile;CS-0206406;FT-0692347;EN300-10992;H10493;A843123;Z57048947

Chemical Property of 1-(4-Cyanobenzyl)piperazine

Chemical Property:

• Vapor Pressure: 4.87E-05mmHg at 25°C
• Refractive Index: 1.59
• Boiling Point: 348.9 °C at 760 mmHg
• PKA: 9.08±0.10(Predicted)
• Flash Point: 164.8 °C
• PSA: 39.06000
• Density: 1.13 g/cm³
• LogP: 1.23018
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 201.126597491
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

97% ^*data from raw suppliers

1-(4-Cyanobenzyl)piperazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 20/21/22-36/37/38-36-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1)CC2=CC=C(C=C2)C#N

Technology Process of 1-(4-Cyanobenzyl)piperazine

There total 6 articles about 1-(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: 63.0%

4-(4-cyanobenzyl)piperazine-1-carboxylic acid tert-butyl ester (849237-14-5) → 4-(piperazin-1-ylmethyl)benzonitrile (89292-70-6)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; dichloromethane; at 0 - 20 ℃;

DOI:10.1002/cmdc.201600298

Reference yield: 43.0%

piperazine (110-85-0) + 4-cyanobenzyl bromide (17201-43-3) → 4-(piperazin-1-ylmethyl)benzonitrile (89292-70-6)

Guidance literature:

piperazine; With hydrogenchloride; In ethanol; at 70 ℃; for 2h;

4-cyanobenzyl bromide; In ethanol; for 16h; Heating / reflux;

With potassium hydroxide; In dichloromethane; water;

Reference yield: 18.0%

piperazine (110-85-0) + 4-cyanobenzaldehyde (105-07-7) → 4-(piperazin-1-ylmethyl)benzonitrile (89292-70-6)

Guidance literature:

With sodium tris(acetoxy)borohydride; In dichloromethane; at 20 ℃; for 18h;

DOI:10.1021/jm010842o

upstream raw materials:

piperazine

4-cyanobenzaldehyde

piperazine-1-carbaldehyde

4-cyanobenzyl bromide

Downstream raw materials:

C₂₇H₂₉N₃

1,1'-(Dithiodi-2,1-ethanediyl)bis[4-(4-cyanobenzyl)piperazine]

N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-(trifluoromethyl)benzyl)piperazine-1-carbonyl)picolinamide

6-[4-(4-cyanobenzyl)piperazin-1-yl]-3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazine