4-Hydroxy-1-(3-pyridyl)-1-butanone

Base Information

• Chemical Name: 4-Hydroxy-1-(3-pyridyl)-1-butanone
• CAS No.: 59578-62-0
• Molecular Formula: C9H11 N O2
• Molecular Weight: 165.192
• UNII: Z79CGY64XC
• DSSTox Substance ID: DTXSID40208240
• Nikkaji Number: J346.127K
• Wikidata: Q27156077
• NCI Thesaurus Code: C192185
• ChEMBL ID: CHEMBL17416
• Mol file: 59578-62-0.mol

Synonyms:4-HPB;4-hydoxy-1-(3-pyridyl)-1-butanone

Chemical Property of 4-Hydroxy-1-(3-pyridyl)-1-butanone

Chemical Property:

• Vapor Pressure: 2.3E-05mmHg at 25°C
• Melting Point: 34-37°C
• Boiling Point: 345.6°C at 760 mmHg
• Flash Point: 162.8°C
• PSA: 50.19000
• Density: 1.141g/cm³
• LogP: 1.03680
• Storage Temp.: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 165.078978594
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

98% ^*data from raw suppliers

4-Hydroxy-1-(3-pyridyl)-1-butanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Hydroxy-1-(3-pyridyl)-1-butanone

There total 9 articles about 4-Hydroxy-1-(3-pyridyl)-1-butanone 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: 82.0%

4-butanolide (96-48-0) + 3-Bromopyridine (626-55-1,163928-56-1) → 4-(3-pyridyl)-4-oxobutanol (59578-62-0)

Guidance literature:

With n-butyllithium;

DOI:10.1016/S0040-4039(99)01606-8

Reference yield: 66.0%

4-butanolide (96-48-0) + 3-Bromopyridine (626-55-1,163928-56-1) → 4-(3-pyridyl)-4-oxobutanol (59578-62-0) + C14H16N2O2

Guidance literature:

3-Bromopyridine; With n-butyllithium; In diethyl ether; hexane; at -78 - 20 ℃; Inert atmosphere;

4-butanolide; In diethyl ether; hexane; at -78 - 20 ℃; regioselective reaction; Inert atmosphere;

DOI:10.1055/s-0029-1217047

Reference yield: 30.0%

3-(3-pyridyl)-5-acetoxymethylisoxazoline (114085-43-7) → 4-(3-pyridyl)-4-oxobutanol (59578-62-0) + Acetic acid 2-hydroxy-4-oxo-4-pyridin-3-yl-butyl ester (114085-65-3)

Guidance literature:

With hydrogen; boric acid; nickel; In methanol; water; for 20h; Ambient temperature;

upstream raw materials:

4-butanolide

3-Bromopyridine

4-(carbethoxynitrosamino)-1-(3-pyridyl)-1-butanone

9-(2'-deoxyribofuranosyl)guanine

Downstream raw materials:

4-Oxo-1-(3-pyridyl)-1-butanone

nornicotine

5-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)-5-(pyridin-3-yl)pentanoic acid

4-(2,5-dimethoxy-3,4,6-trimethylphenyl)-4-(3-pyridyl)-1-butanol