5-(Ethoxycarbonyl)nicotinic acid

Base Information

• Chemical Name: 5-(Ethoxycarbonyl)nicotinic acid
• CAS No.: 84254-37-5
• Molecular Formula: C9H9 N O4
• Molecular Weight: 195.175
• Hs Code.: 2933399090
• European Community (EC) Number: 676-022-5
• DSSTox Substance ID: DTXSID80361040
• Wikidata: Q82143136
• ChEMBL ID: CHEMBL1517248
• Mol file: 84254-37-5.mol

Synonyms:84254-37-5;5-(ethoxycarbonyl)nicotinic acid;Pyridine-3,5-dicarboxylic acid monoethyl ester;5-ethoxycarbonylpyridine-3-carboxylic acid;5-(Ethoxycarbonyl)nicotinicacid;PYRIDINE-3,5-DICARBOXYLICACIDMONOETHYLESTER;Oprea1_637348;MLS000539691;5-(ETHOXYCARBONYL)PYRIDINE-3-CARBOXYLIC ACID;SCHEMBL2112657;CHEMBL1517248;DTXSID80361040;GHKOMFAUZDGVHG-UHFFFAOYSA-N;HMS2307F16;MFCD01928035;AKOS006279359;SB53057;5-Carboethoxy-3-pyridinecarboxylic acid;5-Carboethoxy-3-pyridine carboxylic acid;AS-34318;SMR000162100;3,5-pyridinedicarboxylic acid 3-ethyl ester;CS-0172324;A840747;pyridine-3,5-dicarboxylic acid monoethyl ester, AldrichCPR;PYRIDINE-3 pound not5-DICARBOXYLIC ACID MONOETHYL ESTER;PYRIDINE-3,5-DICARBOXYLIC ACID MONOETHYL ESTER

Chemical Property of 5-(Ethoxycarbonyl)nicotinic acid

Chemical Property:

• Vapor Pressure: 6.41E-06mmHg at 25°C
• Melting Point: 185-186.5 °C
• Refractive Index: 1.55
• Boiling Point: 363.4°C at 760 mmHg
• PKA: 3.10±0.10(Predicted)
• Flash Point: 173.6°C
• PSA: 76.49000
• Density: 1.304g/cm³
• LogP: 0.95650
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 195.05315777
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

98% ^*data from raw suppliers

Pyridine-3,5-dicarboxylicAcidMonoethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CN=CC(=C1)C(=O)O

Technology Process of 5-(Ethoxycarbonyl)nicotinic acid

There total 1 articles about 5-(Ethoxycarbonyl)nicotinic 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: 50.0%

3,5-Pyridinedicarboxylic acid (499-81-0) + ethanol (64-17-5) → 5-carbethoxy-3-pyridinecarboxylic acid (84254-37-5) + diethyl 3,5-pyridinedicarboxylate (4591-56-4)

Guidance literature:

With sulfuric acid;

Reference yield:

Cl- (tested by AgNO3 TS) + sodium-dry benzene + 5-carbethoxy-3-pyridinecarboxylic acid (84254-37-5) + phenethylamine (64-04-0) → 5-carbethoxy-3-(N-phenethylcarbamoyl)pyridine (84254-41-1)

Guidance literature:

With pyridine; thionyl chloride; In benzene;

Reference yield:

Cl- + sodium-dry benzene + 5-carbethoxy-3-pyridinecarboxylic acid (84254-37-5) + phenethylamine (64-04-0) → 5-carbethoxy-3-(N-phenethylcarbamoyl)pyridine (84254-41-1)

Guidance literature:

With pyridine; thionyl chloride; In benzene;

upstream raw materials:

3,5-Pyridinedicarboxylic acid

ethanol

Downstream raw materials:

5-carbethoxy-3-(N-phenethylcarbamoyl)pyridine

ethyl-(5-cyano-3-pyridyl)carboxylate

Refernces