1-Methylpyrimidin-2(1H)-one

Base Information

• Chemical Name: 1-Methylpyrimidin-2(1H)-one
• CAS No.: 3739-81-9
• Molecular Formula: C5H6N2O
• Molecular Weight: 110.115
• Hs Code.: 2933599090
• NSC Number: 193514
• UNII: PNC2W7R47V
• DSSTox Substance ID: DTXSID30190827
• Nikkaji Number: J485.902B
• Wikidata: Q83063275
• Mol file: 3739-81-9.mol

Synonyms:1-methyl-2-pyrimidone

Chemical Property of 1-Methylpyrimidin-2(1H)-one

Chemical Property:

• Vapor Pressure: 0.888mmHg at 25°C
• Refractive Index: 1.552
• Boiling Point: 180.6 °C at 760 mmHg
• Flash Point: 63 °C
• PSA: 34.89000
• Density: 1.14 g/cm³
• LogP: -0.21970
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 110.048012819
• Heavy Atom Count: 8
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

1-Methyl-1,2-dihydropyrimidin-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC=NC1=O
• General Description: 1-METHYL-1H-PYRIMIDIN-2-ONE (also known as 1-methyl-2-pyrimidinone) is a pyrimidine derivative that acts as an electron-donating base, with its carbonyl group serving as the preferred hydrogen-bonding site. Infrared studies indicate that it forms hydrogen-bonded complexes with phenol derivatives, exhibiting thermodynamic parameters consistent with its basicity. Unlike some related compounds, protonation occurs at the nitrogen atom rather than the carbonyl oxygen, highlighting a distinction between hydrogen-bonding and protonation sites. 1-METHYL-1H-PYRIMIDIN-2-ONE's intermolecular stretching vibrations and force constants further characterize its hydrogen-bonding behavior.

Technology Process of 1-Methylpyrimidin-2(1H)-one

There total 4 articles about 1-Methylpyrimidin-2(1H)-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:

malonaldehydebis(dimethylacetal) (102-52-3) + N-Methylurea (598-50-5) → 1-methyl-1H-pyrimidin-2-one (3739-81-9)

Guidance literature:

With hydrogenchloride; In water;

DOI:10.1039/b815306j

Reference yield:

Pyrimidin-2(1H)-one (557-01-7) + methyl iodide (74-88-4) → 1-methyl-1H-pyrimidin-2-one (3739-81-9)

Guidance literature:

With potassium hydroxide; In N,N-dimethyl-formamide; 1.) 4 h, 2.) 20 h;

DOI:10.1021/j150656a042

Reference yield:

diazomethane (186581-53-3,908094-01-9,334-88-3) + Pyrimidin-2(1H)-one (557-01-7) → 1-methyl-1H-pyrimidin-2-one (3739-81-9) + 2-methoxypyrimidine (931-63-5)

Guidance literature:

With diethyl ether;

upstream raw materials:

diazomethane

Pyrimidin-2(1H)-one

methyl iodide

malonaldehydebis(dimethylacetal)

Downstream raw materials:

1-methyl-4-(pyridin-2-yl)pyrimidin-1-ium-2-olate

1,1'-Dimethyl-1H,1'H-[4,4']bipyrimidinyl-2,2'-dione

1-methyl-6-phenylethynyl-3,6-dihydropyrimidin-2(1H)-one

1-methyluracil

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