5-Isocyanato-2-methylpyridine

Base Information

• Chemical Name: 5-Isocyanato-2-methylpyridine
• CAS No.: 732245-99-7
• Molecular Formula: C7H6 N2 O
• Molecular Weight: 134.137
• Hs Code.: 29333990
• European Community (EC) Number: 674-572-0
• DSSTox Substance ID: DTXSID20428540
• Mol file: 732245-99-7.mol

Synonyms:5-isocyanato-2-methylpyridine;732245-99-7;5-Isocyanato-2-methyl-pyridine;2-methyl-5-isocyanatopyridine;5-isocyanato2-methyl-pyridine;SCHEMBL398915;DTXSID20428540;WWBMYUQLNXLJJC-UHFFFAOYSA-N;AKOS006230740;AB43377;BS-29321;CS-0182881;FT-0744822;E82286;EN300-174944;A837753;A1-05034

Chemical Property of 5-Isocyanato-2-methylpyridine

Chemical Property:

• Vapor Pressure: 0.27mmHg at 25°C
• Boiling Point: 203.9ºC at 760 mmHg
• Flash Point: 77.1ºC
• PSA: 42.32000
• Density: 1.09g/cm3
• LogP: 1.35730
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 134.048012819
• Heavy Atom Count: 10
• Complexity: 152

Purity/Quality:

97% ^*data from raw suppliers

5-ISOCYANATO-2-METHYL-PYRIDINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C(C=C1)N=C=O

Technology Process of 5-Isocyanato-2-methylpyridine

There total 4 articles about 5-Isocyanato-2-methylpyridine 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: 77.0%

6-methylnicotinic acid (3222-47-7) → 5-isocyanato-2-methylpyridine (732245-99-7)

Guidance literature:

With diphenyl phosphoryl azide; triethylamine; In toluene; at 20 ℃; for 4h;

Reference yield:

6-methyl-nicotinoyl azide (64038-04-6) → 5-isocyanato-2-methylpyridine (732245-99-7)

Guidance literature:

In toluene; at 100 ℃; for 1.5h;

DOI:10.1021/jm050293c

Reference yield:

6-methyl-nicotinoyl chloride (51598-76-6) → 5-isocyanato-2-methylpyridine (732245-99-7)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium azide; Et₃N / acetonitrile / 0.67 h / 5 °C

2: toluene / 1.5 h / 100 °C

With sodium azide; triethylamine; In toluene; acetonitrile; 2: Curtius rearrangement;

DOI:10.1021/jm050293c

upstream raw materials:

6-methyl-nicotinoyl azide

6-methyl-nicotinoyl chloride

6-methylnicotinic acid

sodium isocyanate

Downstream raw materials:

4-{4-fluoro-3-[3-(6-methyl-pyridin-3-yl)-ureido]-benzyl}-piperazine-1-carboxylic acid tert-butyl ester

methyl 4-[(2-fluoro-3-{[(6-methylpyridin-3-yl)carbamoyl]amino}phenyl)methyl]piperazine-1-carboxylate

C₁₄H₁₂F₃N₃O₂

C₂₃H₃₀FN₅O₃