Ethyl 5-chloro-2-methylnicotinate

Base Information

• Chemical Name: Ethyl 5-chloro-2-methylnicotinate
• CAS No.: 868636-76-4
• Molecular Formula: C₉H₁₀ClNO₂
• Molecular Weight: 199.637
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID80694244
• Wikidata: Q82623275
• Mol file: 868636-76-4.mol

Synonyms:Ethyl 5-chloro-2-methylnicotinate;868636-76-4;5-Chloro-2-methyl-nicotinic acid ethyl ester;ETHYL 5-CHLORO-2-METHYLPYRIDINE-3-CARBOXYLATE;Ethyl5-chloro-2-methylnicotinate;SCHEMBL3981366;DTXSID80694244;ethyl-5-chloro-2-methylnicotinate;PTFXNMXWXUGGBH-UHFFFAOYSA-N;AMY41193;MFCD10698570;AKOS006303424;AB62423;DS-3642;C76833;A863011

Chemical Property of Ethyl 5-chloro-2-methylnicotinate

Chemical Property:

• Boiling Point: 251.8±35.0 °C(Predicted)
• PKA: 1.74±0.20(Predicted)
• PSA: 39.19000
• Density: 1 +-.0.06 g/cm3(Predicted)
• LogP: 2.22010
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 199.0400063
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

97% ^*data from raw suppliers

Ethyl5-chloro-2-methylnicotinate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 5-chloro-2-methylnicotinate

There total 3 articles about Ethyl 5-chloro-2-methylnicotinate 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: 78.9%

ethyl acetoacetate (141-97-9) + N-(2-chloro-3-(dimethylamino)allylidene)-N-methylmethanaminium hexafluorophosphate(V) → ethyl 5-chloro-2-methylnicotinate (868636-76-4)

Guidance literature:

ethyl acetoacetate; With potassium tert-butylate; In tetrahydrofuran; for 1h;

N-(2-chloro-3-(dimethylamino)allylidene)-N-methylmethanaminium hexafluorophosphate(V); With 1,4-diaza-bicyclo[2.2.2]octane; In tetrahydrofuran; at 20 ℃; for 3h;

With ammonium acetate; In tetrahydrofuran; at 20 ℃; for 16h;

Reference yield: 38.0%

Trimethylboroxine (823-96-1) + ethyl 5-chloro-2-chloronicotinate (148065-10-5) → ethyl 5-chloro-2-methylnicotinate (868636-76-4)

Guidance literature:

With potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,4-dioxane; for 7h; Heating / reflux;

Reference yield:

2,5-dichloronicotinic acid (59782-85-3) → ethyl 5-chloro-2-methylnicotinate (868636-76-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sulfuric acid / toluene / 3 h / 130 °C

2: potassium carbonate / tetrakis(triphenylphosphine) palladium⁽⁰⁾ / 1,4-dioxane; water / 7 h / Heating / reflux

With sulfuric acid; potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In 1,4-dioxane; water; toluene;

upstream raw materials:

Trimethylboroxine

ethyl 5-chloro-2-chloronicotinate

ethyl acetoacetate

2,5-dichloronicotinic acid

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