1-(4-Isocyanatophenyl)piperidine

Base Information

• Chemical Name: 1-(4-Isocyanatophenyl)piperidine
• CAS No.: 879896-41-0
• Molecular Formula: C12H14 N2 O
• Molecular Weight: 202.256
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID60472840
• Mol file: 879896-41-0.mol

Synonyms:1-(4-isocyanatophenyl)piperidine;879896-41-0;1-(4-isocyanato-phenyl)-piperidine;Piperidine,1-(4-isocyanatophenyl)-;SCHEMBL992057;DTXSID60472840;1-(4-isocyanatophenyl) piperidine;MFCD08435853;AS-5959;J-503334

Chemical Property of 1-(4-Isocyanatophenyl)piperidine

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 330.588°C at 760 mmHg
• Flash Point: 153.734°C
• PSA: 32.67000
• Density: 1.114g/cm³
• LogP: 2.70920
• Sensitive.: Moisture Sensitive/Lachrymatory
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 202.110613074
• Heavy Atom Count: 15
• Complexity: 234

Purity/Quality:

98%min ^*data from raw suppliers

1-(4-Isocyanato-phenyl)-piperidine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C,T
• Statements: 20/21/22-42
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(CC1)C2=CC=C(C=C2)N=C=O

Technology Process of 1-(4-Isocyanatophenyl)piperidine

There total 4 articles about 1-(4-Isocyanatophenyl)piperidine 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-(1-piperidino)aniline (2359-60-6) + bis(trichloromethyl) carbonate (32315-10-9) → 4-(piperdin-1-yl)phenyl isocyanate (879896-41-0)

Guidance literature:

DOI:10.1021/jm034020y

Reference yield:

piperidine (110-89-4) → 4-(piperdin-1-yl)phenyl isocyanate (879896-41-0)

Guidance literature:

Multi-step reaction with 3 steps

1: TEA / dimethylformamide

2: H₂ / Pd/C / ethanol

With TEA; hydrogen; palladium on activated charcoal; In ethanol; N,N-dimethyl-formamide;

DOI:10.1021/jm034020y

Reference yield:

1-(4-nitrophenyl)piperidine (6574-15-8) → 4-(piperdin-1-yl)phenyl isocyanate (879896-41-0)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd/C / ethanol

With hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1021/jm034020y

upstream raw materials:

4-(1-piperidino)aniline

bis(trichloromethyl) carbonate

piperidine

1-(4-nitrophenyl)piperidine

Downstream raw materials:

3-oxo-N-(4-(piperidin-1-yl)phenyl)benzo[d]isothiazole-2(3H)-carboxamide

N-(5'-deoxy-α-thymidin-5'-yl)-N'-(4-piperidin-1-ylphenyl)urea

N-(5'-deoxy-thymidin-5'-yl)-N'-(4-piperdin-1-ylphenyl)urea

(4-piperidinylphenyl)-1-carbamic acid 3,3-diethyl-4,5-dihydro-2-oxo-(3H)furan-5-ylmethyl ester

Refernces

• 1、 Wood, Michael R.,Kim, June J.,Han, Wei,Dorsey, Bruce D.,Homnick, Carl F.,DiPardo, Robert M.,Kuduk, Scott D.,MacNeil, Tanya,Murphy, Kathy L.,Lis, Edward V.,Ransom, Richard W.,Stump, Gary L.,Lynch, Joseph J.,O'Malley, Stacey S.,Miller, Patricia J.,Chen, Tsing-Bau,Harrell, Charles M.,Chang, Raymond S. L.,Sandhu, Punam,Ellis, Joan D.,Bondiskey, Peter J.,Pettibone, Douglas J.,Freidinger, Roger M.,Bock, Mark G.. "Benzodiazepines as potent and selective bradykinin B1 antagonists". . p. 1803 - 1806. Retrieved 2007/10/03.