2-Ethylisonicotinic acid

Base Information

• Chemical Name: 2-Ethylisonicotinic acid
• CAS No.: 3376-96-3
• Molecular Formula: C8H9 N O2
• Molecular Weight: 151.165
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID40435857
• Nikkaji Number: J3.544.348G
• Wikidata: Q27144820
• Metabolomics Workbench ID: 71693
• Mol file: 3376-96-3.mol

Synonyms:2-ethylisonicotinic acid;3376-96-3;2-ethylpyridine-4-carboxylic Acid;MFCD09910286;4-Pyridinecarboxylic acid, 2-ethyl-;2-Ethylisonicotinicacid;2-ethyl-isonicotinic acid;SCHEMBL1647272;CHEBI:74682;DTXSID40435857;YRCQSPCQYCXBJK-UHFFFAOYSA-N;4-pyridinecarboxylic acid,2-ethyl-;AC8491;AKOS005174963;SB54899;SY085469;CS-0104505;FT-0756493;J3.544.348G;EN300-196291;Q27144820

Chemical Property of 2-Ethylisonicotinic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 233-235 °C
• Refractive Index: 1.551
• Boiling Point: 366.984°C at 760 mmHg
• PKA: 2.02±0.10(Predicted)
• Flash Point: 175.746°C
• PSA: 50.19000
• Density: 1.181g/cm³
• LogP: 1.34220
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 151.063328530
• Heavy Atom Count: 11
• Complexity: 147

Purity/Quality:

97% ^*data from raw suppliers

2-ethylisonicotinicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=NC=CC(=C1)C(=O)O

Technology Process of 2-Ethylisonicotinic acid

There total 3 articles about 2-Ethylisonicotinic 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:

ethionamide (536-33-4,5261-38-1) → 2-ethyl-4-pyridinecarbonitrile (1531-18-6) + 2-ethylpyridine-4-carboxylic acid (3376-96-3) + 2-ethylpyridine-4-carboxamide (3376-95-2) + methyl 2-ethylpyridine-4-carboxylate (1531-16-4) + ethionamide S-oxide + C16H20N4

Guidance literature:

With Oxone; In methanol; water; at 20 ℃; for 0.0833333h;

DOI:10.1039/c6ob01561a

Reference yield:

ethionamide (536-33-4,5261-38-1) + nicotinamide adenine dinucleotide (865-05-4) → 2-ethyl-4-pyridinecarbonitrile (1531-18-6) + 2-ethylpyridine-4-carboxylic acid (3376-96-3) + 2-ethylpyridine-4-carboxamide (3376-95-2) + methyl 2-ethylpyridine-4-carboxylate (1531-16-4) + C29H35N8O15P2(1+) + ethionamide S-oxide

Guidance literature:

With Oxone; In methanol; water; at 20 ℃; for 1.5h;

DOI:10.1039/c6ob01561a

Reference yield:

2-ethyl-6-hydroxy-isonicotinic acid (54881-17-3) → 2-ethylpyridine-4-carboxylic acid (3376-96-3)

Guidance literature:

Multi-step reaction with 2 steps

1: POCl₃; PCl₅ / 125 - 140 °C / Behandeln des Reaktionsprodukts mit wss. NaOH

2: palladium; acetic acid / Hydrogenation

With phosphorus pentachloride; palladium; acetic acid; trichlorophosphate;

DOI:10.1093/japr/11.3.304

upstream raw materials:

2-ethyl-6-hydroxy-isonicotinic acid

ethionamide

nicotinamide adenine dinucleotide

Downstream raw materials:

ethyl 2-ethylisonicotinate

2-ethylisonicotinic acid chloride