1-(4-Isocyanatophenyl)-4-methylpiperazine

Base Information

• Chemical Name: 1-(4-Isocyanatophenyl)-4-methylpiperazine
• CAS No.: 879896-39-6
• Molecular Formula: C12H15 N3 O
• Molecular Weight: 217.271
• DSSTox Substance ID: DTXSID20594471
• Mol file: 879896-39-6.mol

Synonyms:1-(4-isocyanatophenyl)-4-methylpiperazine;879896-39-6;SCHEMBL519497;DTXSID20594471;HUJDWVCICJKNQJ-UHFFFAOYSA-N;MFCD08690237;DB-058152;J-503333;1-(4-Isocyanatophenyl)-4-methylpiperazine, AldrichCPR

Chemical Property of 1-(4-Isocyanatophenyl)-4-methylpiperazine

Chemical Property:

• Vapor Pressure: 9.69E-05mmHg at 25°C
• Refractive Index: 1.587
• Boiling Point: 145 °C
• Flash Point: 158.6°C
• PSA: 35.91000
• Density: 1.13g/cm³
• LogP: 1.40860
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 217.121512110
• Heavy Atom Count: 16
• Complexity: 259

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-ISOCYANATOPHENYL)-4-METHYLPIPERAZINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1CCN(CC1)C2=CC=C(C=C2)N=C=O

Technology Process of 1-(4-Isocyanatophenyl)-4-methylpiperazine

There total 1 articles about 1-(4-Isocyanatophenyl)-4-methylpiperazine 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:

4-(4-Methyl-piperazino)-anilin (16153-81-4) + bis(trichloromethyl) carbonate (32315-10-9) → 1-(4-isocyanatophenyl)-4-methylpiperazine (879896-39-6)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 0.5h;

DOI:10.1016/j.bmc.2014.03.002

Reference yield: 45.0%

1-(4-isocyanatophenyl)-4-methylpiperazine (879896-39-6) + 1-tert-butyl-5-[(3,5-difluorophenyl)thio]-1H-pyrazolo[3,4-b]pyridin-3-amine (1392150-57-0) → 1-(1-tert-butyl-5-(3,5-difluorophenylthio)-1H-pyrazolo[3,4-b]pyridin-3-yl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea (1392151-78-8)

Guidance literature:

1-tert-butyl-5-[(3,5-difluorophenyl)thio]-1H-pyrazolo[3,4-b]pyridin-3-amine; With sodium hydride; In ISOPROPYLAMIDE; mineral oill; at 0 ℃; for 0.166667h;

1-(4-isocyanatophenyl)-4-methylpiperazine; In ISOPROPYLAMIDE; mineral oil; at 0 - 20 ℃;

Reference yield: 31.0%

1-(4-isocyanatophenyl)-4-methylpiperazine (879896-39-6) + 4-(oxazol-5-yl)aniline (1008-95-3) → 1-[4-(4-methyl-piperazin-1-yl)-phenyl]-3-(4-oxazol-5-yl-phenyl)-urea (1312558-73-8)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 17h;

upstream raw materials:

4-(4-Methyl-piperazino)-anilin

bis(trichloromethyl) carbonate

Downstream raw materials:

C₂₁H₂₂FN₅O

1-[4-(4-methyl-piperazin-1-yl)-phenyl]-3-(4-oxazol-5-yl-phenyl)-urea

1-(1-tert-butyl-5-(3,5-difluorophenylthio)-1H-pyrazolo[3,4-b]pyridin-3-yl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea

1-(5-((3,5-difluorophenyl)thio)-1H-pyrazolo[3,4-b]pyridin-3-yl)-3-(4-(4-methylpiperazin-1-yl)phenyl)urea

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