3-(Cyanomethyl)pyridin-1-ium-1-olate

Base Information

• Chemical Name: 3-(Cyanomethyl)pyridin-1-ium-1-olate
• CAS No.: 6635-88-7
• Molecular Formula: C7H6 N2 O
• Molecular Weight: 134.14
• Hs Code.: 2933399090
• European Community (EC) Number: 800-216-2
• NSC Number: 52455
• DSSTox Substance ID: DTXSID40287772
• Wikidata: Q82023919
• Mol file: 6635-88-7.mol

Synonyms:6635-88-7;3-(cyanomethyl)pyridin-1-ium-1-olate;(1-Oxy-pyridin-3-yl)-acetonitrile;2-(1-oxidopyridin-1-ium-3-yl)acetonitrile;(1-oxypyridin-3-yl)acetonitrile;NSC52455;3-cyanomethylpyridine-N-oxide;SCHEMBL2345089;DTXSID40287772;(1-oxido-3-pyridinyl)acetonitrile;MFCD06657774;NSC-52455;AKOS006293622;7P-396S;FT-0738452;(1-Oxo-1lambda~5~-pyridin-3-yl)acetonitrile;A838563;Diethyl 2-methyl-3-oxosuccinate;N,N,N inverted exclamation mark ,N inverted exclamation mark -Tetra(4-methylphenyl)-1,1 inverted exclamation mark -biphenyl-4,4 inverted exclamation mark -diamine

Chemical Property of 3-(Cyanomethyl)pyridin-1-ium-1-olate

Chemical Property:

• Vapor Pressure: 1.42E-06mmHg at 25°C
• Boiling Point: 398.9°C at 760 mmHg
• Flash Point: 195.1°C
• PSA: 49.25000
• Density: 1.1g/cm³
• LogP: 1.18118
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 134.048012819
• Heavy Atom Count: 10
• Complexity: 149

Purity/Quality:

99% ^*data from raw suppliers

3-(Cyanomethyl)pyridin-1-ium-1-olate >97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C[N+](=C1)[O-])CC#N

Technology Process of 3-(Cyanomethyl)pyridin-1-ium-1-olate

There total 3 articles about 3-(Cyanomethyl)pyridin-1-ium-1-olate 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: 90.0%

3-pyridinylacetonitrile (6443-85-2) → 3-(cyanomethyl)pyridine 1-oxide (6635-88-7)

Guidance literature:

With dihydrogen peroxide; acetic acid; at 100 ℃; for 2h;

DOI:10.1021/op100124x

Reference yield:

3-chloromethylpyridinium chloride (6959-48-4) → 3-(cyanomethyl)pyridine 1-oxide (6635-88-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aqueous ethanol

2: H₂O₂; aqueous acetic acid

With ethanol; dihydrogen peroxide; acetic acid;

DOI:10.1021/ja01512a057

Reference yield:

→ 3-(cyanomethyl)pyridine 1-oxide (6635-88-7)

Guidance literature:

aus VII, H2SO4;

upstream raw materials:

3-pyridinylacetonitrile

3-chloromethylpyridinium chloride

Downstream raw materials:

(6-chloro-pyridin-3-yl)-acetonitrile

2-(2-chloropyridin-3-yl)acetonitrile

4-chloro-3-cyanomethylpyridine

(5-hydroxy-[3]pyridyl)-acetonitrile

Refernces

• 1、 -. "FAK AND FLT3 INHIBITORS". Page/Page column 140. . Retrieved 2014/03/22.
• 2、 Press, Neil J.,Taylor, Roger J.,Fullerton, Joseph D.,Tranter, Pamela,McCarthy, Clive,Keller, Thomas H.,Arnold, Nicola,Beer, David,Brown, Lyndon,Cheung, Robert,Christie, Julie,Denholm, Alastair,Haberthuer, Sandra,Hatto, Julia D. I.,Keenan, Mark,Mercer, Mark K.,Oakman, Helen,Sahri, Helene,Tuffnell, Andrew R.,Tweed, Morris,Tyler, John W.,Wagner, Trixie,Fozard, John R.,Trifilieff, Alexandre. "Solubility-driven optimization of phosphodiesterase-4 inhibitors leading to a clinical candidate". . p. 7472 - 7479. Retrieved 2012/11/06.