3-Pyridylacetate

Base Information

• Chemical Name: 3-Pyridylacetate
• CAS No.: 6419-36-9
• Molecular Formula: C7H8ClNO2
• Molecular Weight: 173.599
• Hs Code.: 29333990
• DSSTox Substance ID: DTXSID30982729
• Wikidata: Q72504563
• Mol file: 6419-36-9.mol

Synonyms:3-pyridylacetate;3-pyridinylacetate;(Pyridin-3-yl)acetate;DTXSID30982729;WGNUNYPERJMVRM-UHFFFAOYSA-M;AKOS026750092

Chemical Property of 3-Pyridylacetate

Chemical Property:

• Appearance/Colour: white to beige crystalline powder
• Vapor Pressure: 0.000463mmHg at 25°C
• Melting Point: 161-163 °C(lit.)
• Boiling Point: 301.6 °C at 760 mmHg
• Flash Point: 136.2 °C
• PSA: 50.19000
• LogP: 1.51070
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: DMSO (Sparingly), Methanol (Slightly)
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 136.039853434
• Heavy Atom Count: 10
• Complexity: 119

Purity/Quality:

98% ^*data from raw suppliers

3-Pyridine acetic acid HCl ^*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=CC(=CN=C1)CC(=O)[O-]
• Description: 3-Pyridylacetic acid hydrochloride, also known as 3-pyridineacetic acid hydrochloride, consists of seven carbon atoms, seven hydrogen atoms, one nitrogen atom, two oxygen atoms, and one chlorine atom. It is a monocarboxylic acid and a higher homologue of nicotinic acid. It contains a pyridine ring with an acetic acid group attached. 3-Pyridylacetic acid hydrochloride falls into the category of carboxylic acids and is structurally related to niacin (nicotinic acid).
• Uses: 3-Pyridylacetic Acid Hydrochloride serves as an intermediate compound in the synthesis of pharmaceuticals, such as risedronate sodium (a drug used to treat osteoporosis) and the fungicide pyridoxime. As an intermediate, it undergoes condensation, hydrolysis, and salt formation reactions to produce final pharmaceutical products.
• Production Methods: Common methods for its synthesis involve reactions starting from 3-chloromethylpyridine and sodium cyanide or starting from nicotinic acid through esterification and condensation reactions.

Technology Process of 3-Pyridylacetate

There total 7 articles about 3-Pyridylacetate 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: 95.0%

2-Chloro-pyridin-3-yl acetic acid (61494-55-1) → 3-pyridineacetic acid hydrochloride (6419-36-9)

Guidance literature:

2-Chloro-pyridin-3-yl acetic acid; With sodium hydroxide; In water; at 50 - 95 ℃; under 7500.75 Torr;

With hydrogen; In water; at 90 - 95 ℃; under 7500.75 Torr;

With hydrogenchloride; In water; pH=4;

Reference yield: 82.0%

3-(pyridin-3-yl)pyruvic acid (15504-40-2) → 3-pyridineacetic acid hydrochloride (6419-36-9)

Guidance literature:

With sodium perborate; In water; for 48h; Ambient temperature;

DOI:10.1016/S0040-4020(98)00518-3

Reference yield: 77.0%

(pyridin-3-yl)thioacetmorpholide (5423-64-3) → 3-pyridineacetic acid hydrochloride (6419-36-9)

Guidance literature:

(pyridin-3-yl)thioacetmorpholide; With potassium hydroxide; In ethanol; for 72h; reflux;

With hydrogenchloride; In water; Further stages.;

DOI:10.1002/1099-0690(200106)2001:12<2343::AID-EJOC2343>3.0.CO;2-I

upstream raw materials:

3-(pyridin-3-yl)pyruvic acid

(pyridin-3-yl)thioacetmorpholide

methyl-3-pyridylketone

pyridyl-3-yl-acetic acid

Downstream raw materials:

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

3-(2-Hydroxy-ethyl)-pyridine-2-carbonitrile

2-(1-Oxy-pyridin-3-yl)-ethanol

acromelic acid E

Refernces

• 1、 -. "A 3-pyridine acetic acid hydrochloride method for the preparation of". Paragraph 0022; 0023. . Retrieved 2017/04/06.
• 2、 -. "NOVEL PROCESS FOR PREPARING RISEDRONIC ACID". Page/Page column 15. . Retrieved 2009/05/28.