4-Isocyanatopyridine

Base Information

• Chemical Name: 4-Isocyanatopyridine
• CAS No.: 70067-45-7
• Molecular Formula: C6H4N2O
• Molecular Weight: 120.111
• Hs Code.: 2933399090
• European Community (EC) Number: 804-130-6
• Nikkaji Number: J2.163.068C
• Mol file: 70067-45-7.mol

Synonyms:4-isocyanatopyridine;70067-45-7;PYRIDINE, 4-ISOCYANATO-;pyridin-4-yl isocyanate;MFCD08436476;4-pyridyl isocyanate;4-isocyanatopyridin;4-isocyanato-pyridine;Pyridine-4-isocyanate;Isocyanate, 4-pyridinyl;SCHEMBL485811;4-isocyanatopyridine, AldrichCPR;AC6649;AKOS000319406;AB44989;SY083717;EN300-144736

Chemical Property of 4-Isocyanatopyridine

Chemical Property:

• Melting Point: 160-161 °C
• Boiling Point: 181.9±13.0 °C(Predicted)
• PKA: 4.83±0.10(Predicted)
• PSA: 42.32000
• Density: 1.12±0.1 g/cm3(Predicted)
• LogP: 1.04890
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 120.032362755
• Heavy Atom Count: 9
• Complexity: 123

Purity/Quality:

95% ^*data from raw suppliers

4-isocyanatopyridine Aldrich ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 22-23-36-42/43
• Safety Statements: 22-26-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=CC=C1N=C=O
• Uses: 4-Isocyanatopyridine is used in the preparation of thiadiazolopiperazinyl ureas as inhibitors of fatty acid amide hydrolase as well as the preparation of pyridyl-substituted pyrazolotriazolopyrimidine as a water-soluble human A3 adenosine receptor antagonist.

Technology Process of 4-Isocyanatopyridine

There total 4 articles about 4-Isocyanatopyridine 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: 56.0%

pyridine-4-carboxylic acid (55-22-1) → 4-pyridyl isocyanate (70067-45-7)

Guidance literature:

pyridine-4-carboxylic acid; With diphenylphosphoranyl azide; triethylamine; In acetonitrile; for 0.5h; cooling;

In acetonitrile; at 75 ℃; for 2h;

DOI:10.1016/j.bmc.2004.05.021

Reference yield:

4-aminopyridine (504-24-5) + bis(trichloromethyl) carbonate (32315-10-9) → 4-pyridyl isocyanate (70067-45-7)

Guidance literature:

With TEA; In tetrahydrofuran; at 0 ℃; for 0.0833333h;

DOI:10.1021/jm010813d

Reference yield:

isonicotinoyl azide (4013-73-4) → 4-pyridyl isocyanate (70067-45-7)

Guidance literature:

In toluene; at 80 ℃; Kinetics; Thermodynamic data; ΔE(excit.), ΔS(excit.) investigated;

DOI:10.1248/cpb.29.237

upstream raw materials:

isonicotinoyl azide

4-aminopyridine

bis(trichloromethyl) carbonate

pyridine-4-carboxylic acid

Downstream raw materials:

1-[8-(2-benzyloxy-ethyl)-2-furan-2-yl-8H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]-3-pyridin-4-yl-urea

C₂₃H₃₀N₄O₄

C₁₈H₂₂N₄O

1,3,5-triethyl-2,4,6-tris[3-{3-(4-pyridyl)ureido}-phenoxymethyl]benzene