2-Acetylpyrimidine

Base Information

• Chemical Name: 2-Acetylpyrimidine
• CAS No.: 53342-27-1
• Molecular Formula: C6H6N2O
• Molecular Weight: 122.126
• Hs Code.: 2933599090
• European Community (EC) Number: 639-408-4
• DSSTox Substance ID: DTXSID30967970
• Nikkaji Number: J2.110.153B
• Wikidata: Q72504937
• Mol file: 53342-27-1.mol

Synonyms:2-acetylpyrimidine;53342-27-1;1-(2-Pyrimidinyl)ethanone;1-pyrimidin-2-ylethanone;1-(Pyrimidin-2-yl)ethan-1-one;1-(pyrimidin-2-yl)ethanone;1-pyrimidin-2-yl-ethanone;ethanone, 1-(2-pyrimidinyl)-;MFCD08361636;Ethanone, 1-(pyrimidinyl)-;Ethanone,1-(2-pyrimidinyl)-;acetylpyrimidine;SCHEMBL153091;DTXSID30967970;SPZUXKZZYDALEY-UHFFFAOYSA-N;AKOS010016513;CS-W003508;PB34295;PS-3897;SY004966;A7767;AM20120508;FT-0719291;EN300-126552;A1-01231;Q-102297;Z513735982

Chemical Property of 2-Acetylpyrimidine

Chemical Property:

• Vapor Pressure: 0.017mmHg at 25°C
• Melting Point: 52℃
• Refractive Index: 1.516
• Boiling Point: 254.419 °C at 760 mmHg
• PKA: -1.05±0.13(Predicted)
• Flash Point: 1111.335 °C
• 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: 108

Purity/Quality:

99.0% ^*data from raw suppliers

2-Acetylpyrimidine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=NC=CC=N1

Technology Process of 2-Acetylpyrimidine

There total 4 articles about 2-Acetylpyrimidine 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: 74.6%

2-cyanopyrimidine (14080-23-0) + methylmagnesium bromide (75-16-1) → 2-acetylpyrimidine (53342-27-1)

Guidance literature:

2-cyanopyrimidine; methylmagnesium bromide; In tetrahydrofuran; diethyl ether; at -5 - 0 ℃;

With hydrogenchloride; water; ammonium chloride; In tetrahydrofuran; diethyl ether; at 20 ℃; for 0.666667h; pH=1;

With potassium carbonate; In tetrahydrofuran; diethyl ether; water; at 0 ℃; pH=6.5 - 7;

Reference yield: 30.0%

2-cyanopyrimidine (14080-23-0) + methyl magnesium iodide (917-64-6) → 2-acetylpyrimidine (53342-27-1)

Guidance literature:

In diethyl ether; at 20 ℃; for 1h;

DOI:10.1135/cccc19991159

Reference yield:

2-methylimidazole (693-98-1) + C6H5N2O(1-)*K(1+) → potassium 2-methylimidazolate + 2-acetylpyrimidine (53342-27-1)

Guidance literature:

In dimethyl sulfoxide; at 24.9 ℃; Equilibrium constant;

upstream raw materials:

2-cyanopyrimidine

methyl magnesium iodide

methylmagnesium bromide

2-methylimidazole

Downstream raw materials:

2-methylimidazole

(Z)-Methyl pyrimidin-2-yl ketoxime

2-{1-[(Triisopropylsilyl)oxy]vinyl}pyrimidine

N-(1-(pyrimidin-2-yl)ethylidene)cyclohexanamine