2-Chloro-3-fluoroisonicotinic acid

Base Information

• Chemical Name: 2-Chloro-3-fluoroisonicotinic acid
• CAS No.: 628691-93-0
• Molecular Formula: C6H3ClFNO2
• Molecular Weight: 175.547
• Hs Code.: 2933399090
• European Community (EC) Number: 672-530-6
• DSSTox Substance ID: DTXSID30978602
• Wikidata: Q72451408
• Mol file: 628691-93-0.mol

Synonyms:2-Chloro-3-fluoroisonicotinic acid;628691-93-0;2-Chloro-3-fluoropyridine-4-carboxylic acid;2-chloro-3-fluoro-4-carboxypyridine;922147-45-3;4-Pyridinecarboxylic acid, 2-chloro-3-fluoro-;MFCD04038325;2-chloro-3-fluoro-4-pyridinecarboxylic acid;2-chloro-3-fluoro-pyridine-4-carboxylic Acid;SCHEMBL473869;Ethanone, 1-(2-pyrimidinyl);DTXSID30978602;NWNWBLRKHOVSEL-UHFFFAOYSA-N;BCP21611;CS-D0957;2-chloro-3-fluoro-isonicotinic acid;BBL030207;STL146771;AKOS005255695;AB17057;FG-0445;AC-27982;SY019166;4-Pyridinecarboxylicacid,2-chloro-3-fluoro-;AM20061391;FT-0650056;FT-0657720;EN300-112836;A834050;2-chloranyl-3-fluoranyl-pyridine-4-carboxylic acid;2-Chloro-3-fluoropyridine-4-carboxylic acid, 97%;J-508656;Z1203161800;2-Chloro-3-fluoro-4-carboxypyridine

Chemical Property of 2-Chloro-3-fluoroisonicotinic acid

Chemical Property:

• Vapor Pressure: 0.00604mmHg at 25°C
• Melting Point: 199 °C (dec.)
• Refractive Index: 1.542
• Boiling Point: 389.145 °C at 760 mmHg
• PKA: 2.07±0.10(Predicted)
• Flash Point: 189.148 °C
• PSA: 50.19000
• Density: 1.577 g/cm³
• LogP: 1.57230
• Storage Temp.: Room temperature.
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.9836342
• Heavy Atom Count: 11
• Complexity: 167

Purity/Quality:

99% ^*data from raw suppliers

2-Chloro-3-fluoroisonicotinicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CN=C(C(=C1C(=O)O)F)Cl

Technology Process of 2-Chloro-3-fluoroisonicotinic acid

There total 2 articles about 2-Chloro-3-fluoroisonicotinic 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: 79.0%

2-chloro-3-fluoropyridine (17282-04-1) + carbon dioxide (124-38-9,18923-20-1) → 2-chloro-3-fluoro-pyridine-4-carboxylic acid (628691-93-0)

Guidance literature:

2-chloro-3-fluoropyridine; With lithium diisopropyl amide; In tetrahydrofuran; n-heptane; ethylbenzene; at -78 ℃; for 3.33333h;

carbon dioxide; In tetrahydrofuran; n-heptane; ethylbenzene; at 0 ℃; for 1.33333h;

With hydrogenchloride; In water; pH=2;

Reference yield:

→ 2-chloro-3-fluoro-pyridine-4-carboxylic acid (628691-93-0)

Guidance literature:

Reference yield: 68.0%

2-chloro-3-fluoro-pyridine-4-carboxylic acid (628691-93-0) + 3,4-dichlophenylboronic acid (151169-75-4) → 2-(3,4-dichlorophenyl)-3-fluoroisonicotinic acid

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In 1,4-dioxane; water; Inert atmosphere; Reflux;

DOI:10.1021/acsmedchemlett.1c00135

upstream raw materials:

2-chloro-3-fluoropyridine

carbon dioxide

Downstream raw materials:

methyl 2-chloro-3-fluoropyridine-4-carboxylate

2-chloro-N-(2-chloro-6-fluoro-3-(N-(4-methoxybenzyl)(propylsulfonamido))phenyl)-3-fluoroisonicotinamide

N-(2-chloro-6-fluoro-3-(N-(4-methoxybenzyl)(propylsulfonamido))phenyl)-2-cyano-3-fluoroisonicotinamide

4-amino-N-(2-chloro-6-fluoro-3-(N-(4-methoxybenzyl)(propylsulfonamido))phenyl)pyrido[3,2-d]pyrimidine-8-carboxamide

Refernces

• 1、 -. "Morpholine type cinnamide compound". Page/Page column 61. . Retrieved 2008/06/13.