1-(Pyrimidin-4-yl)ethanone

Base Information

• Chemical Name: 1-(Pyrimidin-4-yl)ethanone
• CAS No.: 39870-05-8
• Molecular Formula: C6H6N2O
• Molecular Weight: 122.126
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID00337040
• Nikkaji Number: J526.185F
• Wikidata: Q82104612
• ChEMBL ID: CHEMBL4547324
• Mol file: 39870-05-8.mol

Synonyms:1-(Pyrimidin-4-yl)ethanone;39870-05-8;4-Acetylpyrimidine;1-pyrimidin-4-ylethanone;1-Pyrimidin-4-yl-ethanone;Ethanone, 1-(4-pyrimidinyl)-;1-(PYRIMIDIN-4-YL)ETHAN-1-ONE;methyl 4-pyrimidyl ketone;4-acetyl pyrimidine;SCHEMBL882669;1-(4-Pyrimidinyl)ethanone #;Ethanone,1-(4-pyrimidinyl)-;CHEMBL4547324;DTXSID00337040;MFCD09263821;AKOS009159407;PB17606;AC-29420;DS-13688;CS-0005388;FT-0738556;EN300-106125;A873542;J-503624

Chemical Property of 1-(Pyrimidin-4-yl)ethanone

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 0.0909mmHg at 25°C
• Melting Point: 67 oC
• Refractive Index: 1.516
• Boiling Point: 224.5oC at 760 mmHg
• PKA: -0.39±0.10(Predicted)
• Flash Point: 92.1oC
• PSA: 42.85000
• Density: 1.136g/cm3
• LogP: 0.67920
• Storage Temp.: 2-8°C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 122.048012819
• Heavy Atom Count: 9
• Complexity: 114

Purity/Quality:

97% ^*data from raw suppliers

1-(Pyrimidin-4-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=NC=NC=C1

Technology Process of 1-(Pyrimidin-4-yl)ethanone

There total 11 articles about 1-(Pyrimidin-4-yl)ethanone 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: 67.0%

4-(α-oximino)ethylpyrimidine (28648-80-8) → 4-acetyl pyrimidine (39870-05-8)

Guidance literature:

With hydrogenchloride; sodium nitrite; 1) 0 degC, 4 h, 2) overnight;

DOI:10.1007/BF00506042

Reference yield: 49.0%

PYRIMIDINE (289-95-2,25247-63-6) + acetaldehyde (75-07-0,9002-91-9) → 4-acetyl pyrimidine (39870-05-8)

Guidance literature:

With tert.-butylhydroperoxide; ferrous(II) sulfate heptahydrate; sulfuric acid; In dichloromethane; water; at 10 - 20 ℃; for 1.5h;

DOI:10.1124/dmd.111.040865

Reference yield: 37.0%

methyl magnesium iodide (917-64-6) + Pyrimidine-4-carbonitrile (42839-04-3) → 4-acetyl pyrimidine (39870-05-8)

Guidance literature:

In diethyl ether; at 20 ℃; for 1h;

DOI:10.1135/cccc19991159

upstream raw materials:

PYRIMIDINE

acetaldehyde

methyl magnesium iodide

Pyrimidine-4-carbonitrile

Downstream raw materials:

2-bromo-1-(pyrimidin-4-yl)ethanone hydrobromide

2-bromo-1-(pyrimidin-4-yl)ethan-1-one

N-(4-(hydroxymethyl)phenyl)-2-(pyrimidin-4-yl)quinoline-4-carboxamide

N-(4-(methylamino)phenyl)-2-(pyrimidin-4-yl)quinoline-4-carboxamide