1-Pyridin-4-ylbutan-2-one

Base Information

• Chemical Name: 1-Pyridin-4-ylbutan-2-one
• CAS No.: 6304-20-7
• Molecular Formula: C₉H₁₁NO
• Molecular Weight: 149.192
• Hs Code.: 2933399090
• NSC Number: 42619
• DSSTox Substance ID: DTXSID00285678
• Wikidata: Q82021139
• Mol file: 6304-20-7.mol

Synonyms:1-pyridin-4-ylbutan-2-one;6304-20-7;1-(pyridin-4-yl)butan-2-one;(4-pyridinyl)methyl ethyl ketone;NSC42619;1-(4-Pyridinyl)-2-butanone;SCHEMBL7279927;(4-pyridinylmethyl) ethyl ketone;DTXSID00285678;NSC 42619;NSC-42619;AKOS011842626

Chemical Property of 1-Pyridin-4-ylbutan-2-one

Chemical Property:

• Vapor Pressure: 0.0229mmHg at 25°C
• Boiling Point: 249.4°C at 760 mmHg
• Flash Point: 111.1°C
• PSA: 29.96000
• Density: 1.024g/cm³
• LogP: 1.60320
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Sparingly)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 149.084063974
• Heavy Atom Count: 11
• Complexity: 128

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

1-?(4-?Pyridinyl)?-2-butanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CC1=CC=NC=C1
• Uses: 1-(4-Pyridinyl)-2-butanone is an intermediate in the synthesis of Milrinone (M344680) and Amrinone (A635000) analogues used as an cardiotonic agent.

Technology Process of 1-Pyridin-4-ylbutan-2-one

There total 5 articles about 1-Pyridin-4-ylbutan-2-one 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: 21.0%

picoline (108-89-4) + propionyl chloride (79-03-8) → 1-(4-pyridyl)-2-butanone (6304-20-7)

Guidance literature:

picoline; With lithium diisopropyl amide; In tetrahydrofuran; at -78 ℃;

propionyl chloride;

DOI:10.1016/j.bmcl.2017.07.080

Reference yield:

picoline (108-89-4) + Ethyl propionate (105-37-3,20741-13-3) → 1-(4-pyridyl)-2-butanone (6304-20-7)

Guidance literature:

With lithium diisopropyl amide; Yield given. Multistep reaction; 1.) THF, hexane, HMPA, 0 deg C, 30 min, 2.) THF, hexane, HMPA, RT, 90 min;

DOI:10.1021/jm00155a009

Reference yield:

picoline (108-89-4) → 1-(4-pyridyl)-2-butanone (6304-20-7)

Guidance literature:

With diethyl ether; methyllithium; Und weiterem Erwaermen mit Methylpropionat in Aether;

DOI:10.1021/jo01359a022

upstream raw materials:

picoline

Ethyl propionate

butanone

propionyl chloride

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