Ethyl 6-(3-hydroxy-3-methylbut-1-ynyl)nicotinate

Base Information

• Chemical Name: Ethyl 6-(3-hydroxy-3-methylbut-1-ynyl)nicotinate
• CAS No.: 622374-63-4
• Molecular Formula: C13H15NO3
• Molecular Weight: 233.267
• DSSTox Substance ID: DTXSID80475510
• Wikidata: Q82306092
• Mol file: 622374-63-4.mol

Synonyms:622374-63-4;ETHYL 6-(3-HYDROXY-3-METHYLBUT-1-YNYL)NICOTINATE;ethyl 6-(3-hydroxy-3-methylbut-1-ynyl)pyridine-3-carboxylate;SCHEMBL5413867;DTXSID80475510;Ethyl 6-(3-hydroxy-3-methylbut-1-yn-1-yl)nicotinate;ethyl 6-(3-hydroxy-3-methylbut-1-yn-1-yl)pyridine-3-carboxylate

Chemical Property of Ethyl 6-(3-hydroxy-3-methylbut-1-ynyl)nicotinate

Chemical Property:

• PSA: 59.42000
• LogP: 1.38070
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 233.10519334
• Heavy Atom Count: 17
• Complexity: 337

Purity/Quality:

95% ^*data from raw suppliers

ETHYL-6-(3-HYDROXY-3-METHYLBUT-1-YNYL)NICOTINATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 6-(3-hydroxy-3-methylbut-1-ynyl)nicotinate

There total 1 articles about Ethyl 6-(3-hydroxy-3-methylbut-1-ynyl)nicotinate 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: 69.0%

6-chloro-3-pyridinecarboxylic acid ethyl ester (49608-01-7) + 2-methyl-but-3-yn-2-ol (115-19-5) → 6-[(3-methyl-3-hydroxy)but-1-yn]nicotinic acid ethyl ester (622374-63-4)

Guidance literature:

6-chloro-3-pyridinecarboxylic acid ethyl ester; With potassium carbonate; copper(l) iodide; palladium 10% on activated carbon; triphenylphosphine; In 1,2-dimethoxyethane; water;

2-methyl-but-3-yn-2-ol; In 1,2-dimethoxyethane; water; at 80 ℃; for 2.5h;

Reference yield: 72.0%

6-[(3-methyl-3-hydroxy)but-1-yn]nicotinic acid ethyl ester (622374-63-4) → ethyl 2-ethynylpyridine-5-carboxylate (220882-43-9) + acetone (67-64-1)

Guidance literature:

With sodium hydride; In toluene; at 110 ℃; for 1h;

Reference yield: 72.0%

6-[(3-methyl-3-hydroxy)but-1-yn]nicotinic acid ethyl ester (622374-63-4) → ethyl 2-ethynylpyridine-5-carboxylate (220882-43-9)

Guidance literature:

With sodium hydride; In toluene; at 110 ℃; for 1h;

upstream raw materials:

6-chloro-3-pyridinecarboxylic acid ethyl ester

2-methyl-but-3-yn-2-ol

Downstream raw materials:

ethyl 2-ethynylpyridine-5-carboxylate

acetone