2-(3,4,5-Trimethoxyphenyl)isonicotinic acid

Base Information

• Chemical Name: 2-(3,4,5-Trimethoxyphenyl)isonicotinic acid
• CAS No.: 427886-03-1
• Molecular Formula: C15H15NO5
• Molecular Weight: 289.288
• DSSTox Substance ID: DTXSID70476399
• Wikidata: Q82307624
• Mol file: 427886-03-1.mol

Synonyms:427886-03-1;2-(3,4,5-trimethoxyphenyl)isonicotinic acid;2-(3,4,5-TRIMETHOXYPHENYL)PYRIDINE-4-CARBOXYLIC ACID;SCHEMBL4108368;DTXSID70476399;ZLOPNYLSAXNARA-UHFFFAOYSA-N;MFCD09909478;2-(3,4,5-trimethoxyphenyl)isonicotinicacid;2-(3,4,5-trimethoxyphenyl)-isonicotinic acid

Chemical Property of 2-(3,4,5-Trimethoxyphenyl)isonicotinic acid

Chemical Property:

• Boiling Point: 512.1±50.0 °C(Predicted)
• PKA: 1.82±0.10(Predicted)
• PSA: 77.88000
• Density: 1.244±0.06 g/cm3(Predicted)
• LogP: 2.47260
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 289.09502258
• Heavy Atom Count: 21
• Complexity: 337

Purity/Quality:

2-(3,4,5-Trimethoxyphenyl)isonicotinicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1OC)OC)C2=NC=CC(=C2)C(=O)O

Technology Process of 2-(3,4,5-Trimethoxyphenyl)isonicotinic acid

There total 2 articles about 2-(3,4,5-Trimethoxyphenyl)isonicotinic acid 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%

ethyl 2-(3,4,5-Trimethoxyphenyl)-isonicotinate (427885-83-4) → 2-(3,4,5-trimethoxyphenyl)isonicotinic Acid (427886-03-1)

Guidance literature:

ethyl 2-(3,4,5-Trimethoxyphenyl)-isonicotinate; With potassium hydroxide; ethanol; water; at 20 ℃; for 5h;

With water; pH=7;

Reference yield:

ethyl 2-chloroisonicotinate (54453-93-9) + 3,4,5-trimethoxyphenylboronic Acid (182163-96-8) → 2-(3,4,5-trimethoxyphenyl)isonicotinic Acid (427886-03-1)

Guidance literature:

With sodium carbonate; tetrakis(triphenylphosphine)palladium ⁽⁰⁾; In tetrahydrofuran; ethyl acetate; toluene;

Reference yield:

2-(3,4,5-trimethoxyphenyl)isonicotinic Acid (427886-03-1) + 4-amino-1-[[2-(3,4,5-trimethoxyphenyl)pyridin-4-yl]methyl]piperidine (427886-06-4) → 4-[2-(3,4,5-Trimethoxyphenyl)pyridin-4-carbonylamino]-1-[[2-(3,4,5-trimethoxyphenyl)pyridin-4-yl]methyl]piperidine Maleate

Guidance literature:

upstream raw materials:

ethyl 2-(3,4,5-Trimethoxyphenyl)-isonicotinate

ethyl 2-chloroisonicotinate

3,4,5-trimethoxyphenylboronic Acid

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