Methyl pyridine-3-acetate

Base Information

• Chemical Name: Methyl pyridine-3-acetate
• CAS No.: 39998-25-9
• Molecular Formula: C8H9NO2
• Molecular Weight: 151.165
• Hs Code.: 2933399090
• European Community (EC) Number: 254-739-0
• NSC Number: 75852
• DSSTox Substance ID: DTXSID10193053
• Nikkaji Number: J261.495B
• Wikidata: Q72496478
• Mol file: 39998-25-9.mol

Synonyms:39998-25-9;Methyl 2-(pyridin-3-yl)acetate;Methyl pyridine-3-acetate;Methyl 3-pyridineacetate;methyl 2-pyridin-3-ylacetate;METHYL 3-PYRIDYLACETATE;3-Pyridineacetic acid, methyl ester;Methyl 2-(3-Pyridyl)acetate;METHYL PYRIDIN-3-YLACETATE;Methyl 3-pyridinylacetate;EINECS 254-739-0;MFCD00023617;3-Pyridineacetic acid,methyl ester;SCHEMBL178130;methyl 2-pyridin-3-ylethanoate;Methyl2-(pyridin-3-yl)acetate;DTXSID10193053;AMY30397;BCP28320;NSC75852;NSC 75852;NSC-75852;AKOS006275346;AB11862;PB30559;2-(3-pyridinyl)acetic acid methyl ester;3-PYRIDINEACETIC ACID METHYL ESTER;SY033634;TS-01995;CS-0037030;FT-0646185;EN300-107006;A825800

Chemical Property of Methyl pyridine-3-acetate

Chemical Property:

• Vapor Pressure: 0.0554mmHg at 25°C
• Refractive Index: 1.506
• Boiling Point: 233.6 °C at 760 mmHg
• PKA: 4.40±0.11(Predicted)
• Flash Point: 95.1 °C
• PSA: 39.19000
• Density: 1.115 g/cm³
• LogP: 0.79710
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 151.063328530
• Heavy Atom Count: 11
• Complexity: 136

Purity/Quality:

97% ^*data from raw suppliers

Methyl2-(Pyridin-3-yl)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC1=CN=CC=C1

Technology Process of Methyl pyridine-3-acetate

There total 8 articles about Methyl pyridine-3-acetate 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: 98.0%

methanol (67-56-1) + 3-pyridineacetic acid hydrochloride (6419-36-9) → methyl pyridine-3-acetate (39998-25-9)

Guidance literature:

With sulfuric acid; for 1h; Reflux;

Reference yield: 92.0%

methanol (67-56-1) + pyridyl-3-yl-acetic acid (501-81-5) → methyl pyridine-3-acetate (39998-25-9)

Guidance literature:

With hydrogenchloride; at 90 ℃;

DOI:10.1002/cmdc.201700440

Reference yield: 59.0%

methanol (67-56-1) + C12H16N2S → methyl pyridine-3-acetate (39998-25-9)

Guidance literature:

C₁₂H₁₆N₂S; With water; potassium hydroxide; In ethanol; for 12h; Reflux;

methanol; With hydrogenchloride; In ethanol; for 24h; Reflux;

DOI:10.1139/V10-113

upstream raw materials:

methyl-3-pyridylketone

(pyridin-3-yl)thioacetmorpholide

diazomethane

pyridyl-3-yl-acetic acid

Downstream raw materials:

3-(2-chloroethyl)pyridine

3-(2-mercaptoethyl)pyridine

3-(2-chloroethyl)pyridine hydrochloride

2-{(S)-3-[2-(2-Formyl-pyridin-3-yl)-ethyl]-2-oxo-oxazolidin-4-ylmethylene}-malonic acid di-tert-butyl ester

Refernces

• 1、 Zhu, Qilei,Nocera, Daniel G.. "Photocatalytic Hydromethylation and Hydroalkylation of Olefins Enabled by Titanium Dioxide Mediated Decarboxylation". supporting information. p. 17913 - 17918. Retrieved 2020/12/04.
• 2、 Monjas, Leticia,Swier, Lotteke J. Y. M.,Setyawati, Inda,Slotboom, Dirk J.,Hirsch, Anna K. H.. "Dynamic Combinatorial Chemistry to Identify Binders of ThiT, an S-Component of the Energy-Coupling Factor Transporter for Thiamine". supporting information. p. 1693 - 1696. Retrieved 2017/10/27.