2,4-Dimethylpyridine-3-carboxylic acid N-oxide

Base Information

• Chemical Name: 2,4-Dimethylpyridine-3-carboxylic acid N-oxide
• CAS No.: 372156-99-5
• Molecular Formula: C8H9 N O3
• Molecular Weight: 167.164
• DSSTox Substance ID: DTXSID90465366
• Wikidata: Q82291235
• Mol file: 372156-99-5.mol

Synonyms:372156-99-5;2,4-DIMETHYLPYRIDINE-3-CARBOXYLIC ACID N-OXIDE;2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxylic acid;N-Oxide-2,4-dimethyl-3-pyridine carboxylic acid;SCHEMBL2085322;DTXSID90465366;AKOS006277581;AB16720;AC-12626;3-CARBOXY-2,4-DIMETHYLPYRIDINE 1-OXIDE;2,4-DIMETHYLPYRIDINE-3-CARBOXYLICACIDN-OXIDE

Chemical Property of 2,4-Dimethylpyridine-3-carboxylic acid N-oxide

Chemical Property:

• Vapor Pressure: 2.15E-08mmHg at 25°C
• Refractive Index: 1.556
• Boiling Point: 436.6°Cat760mmHg
• PKA: 0.90±0.34(Predicted)
• Flash Point: 217.8°C
• PSA: 62.76000
• Density: 1.25g/cm³
• LogP: 1.43010
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.058243149
• Heavy Atom Count: 12
• Complexity: 183

Purity/Quality:

98%Min ^*data from raw suppliers

N-OXIDE-2,4-DIMETHYL-3-PYRIDINE CARBOXYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=[N+](C=C1)[O-])C)C(=O)O

Technology Process of 2,4-Dimethylpyridine-3-carboxylic acid N-oxide

There total 3 articles about 2,4-Dimethylpyridine-3-carboxylic acid N-oxide 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: 61.0%

2,4-dimethylnicotinic acid (55314-30-2) → 3-carboxy-2,4-dimethylpyridine 1-oxide (372156-99-5)

Guidance literature:

With hydrogen fluoride; 3-chloro-benzenecarboperoxoic acid; In methanol; N,N-dimethyl-formamide; at 20 ℃; for 24h;

DOI:10.1021/jm015526o

Reference yield:

2,4-dimethyl-1-oxy-nicotinic acid ethyl ester (405058-67-5) → 3-carboxy-2,4-dimethylpyridine 1-oxide (372156-99-5)

Guidance literature:

With sodium hydroxide; In ethanol; at 90 ℃;

DOI:10.1016/j.bmcl.2011.09.133

Reference yield:

ethyl 2,4-dimethylnicotinate (37669-78-6) → 3-carboxy-2,4-dimethylpyridine 1-oxide (372156-99-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 3-chloro-benzenecarboperoxoic acid / dichloromethane

2: sodium hydroxide / ethanol / 90 °C

With 3-chloro-benzenecarboperoxoic acid; sodium hydroxide; In ethanol; dichloromethane;

DOI:10.1016/j.bmcl.2011.09.133

upstream raw materials:

2,4-dimethylnicotinic acid

2,4-dimethyl-1-oxy-nicotinic acid ethyl ester

ethyl 2,4-dimethylnicotinate

Downstream raw materials:

[3H]-NIBR-1282

Refernces

• 1、 Palani, Anandan,Shapiro, Sherry,Josien, Hubert,Bara, Thomas,Clader, John W.,Greenlee, William J.,Cox, Kathleen,Strizki, Julie M.,Baroudy, Bahige M.. "Synthesis, SAR, and biological evaluation of oximino-piperidino-piperidine amides. 1. Orally bioavailable CCR5 receptor antagonists with potent anti-HIV activity". . p. 3143 - 3160. Retrieved 2007/10/03.