3-Pyridineacetic acid

Base Information

• Chemical Name: 3-Pyridineacetic acid
• CAS No.: 501-81-5
• Molecular Formula: C7H7 N O2
• Molecular Weight: 137.138
• Hs Code.: 2933399090
• European Community (EC) Number: 207-928-7
• NSC Number: 70769
• UNII: 7UFO07435N
• DSSTox Substance ID: DTXSID3060110
• Nikkaji Number: J58.010D
• Wikidata: Q27073746
• Pharos Ligand ID: HSW434GJWBVT
• Metabolomics Workbench ID: 37856
• ChEMBL ID: CHEMBL1741437
• Mol file: 501-81-5.mol

Synonyms:2-(3-pyridine)acetic acid;3-pyridineacetic acid

Chemical Property of 3-Pyridineacetic acid

Chemical Property:

• Vapor Pressure: 0.000463mmHg at 25°C
• Melting Point: 144-146°C
• Boiling Point: 301.6 °C at 760 mmHg
• PKA: 3.59±0.10(Predicted)
• Flash Point: 136.2 °C
• PSA: 50.19000
• Density: 1.245 g/cm³
• LogP: 0.70870
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: -0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 137.047678466
• Heavy Atom Count: 10
• Complexity: 125

Purity/Quality:

98% ^*data from raw suppliers

(Pyridin-3-yl)acetic acid 98.0% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Pyridineacetic acid

There total 23 articles about 3-Pyridineacetic 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: 100.0%

3-pyridineacetic acid hydrochloride (6419-36-9) → pyridyl-3-yl-acetic acid (501-81-5)

Guidance literature:

With potassium hydroxide; In ethanol;

Reference yield: 37.0%

carbon monoxide (201230-82-2) + 3-(bromomethyl)pyridine hydrobromide (4916-55-6) → pyridyl-3-yl-acetic acid (501-81-5)

Guidance literature:

3-(bromomethyl)pyridine hydrobromide; With sodium hydrogencarbonate; In water;

carbon monoxide; With palladium hydroxide, 20 wt% on carbon; tetrabutylammomium bromide; water; In tetrahydrofuran; at 110 ℃; for 4h; under 7500.75 Torr; Sealed tube; Autoclave;

DOI:10.1021/acs.oprd.9b00402

Reference yield:

pyridin-4-yl-acetic acid ethyl ester (54401-85-3) → pyridyl-3-yl-acetic acid (501-81-5)

Guidance literature:

With water; sodium hydroxide; In tetrahydrofuran; at 20 ℃; for 2h;

upstream raw materials:

3-allyl pyridine

methyl pyridine-3-acetate

pyridin-3-yl-acetic acid ethyl ester

Homoquinolinic acid

Downstream raw materials:

1-(pyridin-3-yl)-2-propanone

α-(3-pyridyl)-cinnamic acid

3-Methylpyridine

7-methoxy-4-methyl-3-pyridin-3-yl-2H-chromen-2-one

Refernces

• 1、 -. "Pyridineacetamide derivative serving as CDK inhibitor, and preparation method and application thereof". Paragraph 0304-0308. . Retrieved 2021/07/28.
• 2、 -. "PYRAZOLONAPHTHYRIDINE DERIVATIVE". Page/Page column 20. . Retrieved 2008/06/13.