4(3H)-Pyrimidinone, 3-(2-methylphenyl)-2-(methylthio)-

Base Information

• Chemical Name: 4(3H)-Pyrimidinone, 3-(2-methylphenyl)-2-(methylthio)-
• CAS No.: 80306-55-4
• Molecular Formula: C12H12 N2 O S
• Molecular Weight: 232.3015
• NSC Number: 270014
• DSSTox Substance ID: DTXSID301001159
• Wikidata: Q82994981
• Mol file: 80306-55-4.mol

Synonyms:4(3H)-Pyrimidinone, 3-(2-methylphenyl)-2-(methylthio)-;80306-55-4;NSC270014;3-(2-Methylphenyl)-2-(methylthio)-4(3H)-pyrimidinone;BRN 4684481;DTXSID301001159;NSC 270014;NSC-270014;3-(2-Methylphenyl)-2-(methylsulfanyl)pyrimidin-4(3H)-one

Chemical Property of 4(3H)-Pyrimidinone, 3-(2-methylphenyl)-2-(methylthio)-

Chemical Property:

• Vapor Pressure: 1.83E-05mmHg at 25°C
• Boiling Point: 363.2°C at 760 mmHg
• Flash Point: 173.5°C
• Density: 1.19g/cm³
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 232.06703418
• Heavy Atom Count: 16
• Complexity: 338

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC=CC=C1N2C(=O)C=CN=C2SC

Technology Process of 4(3H)-Pyrimidinone, 3-(2-methylphenyl)-2-(methylthio)-

There total 7 articles about 4(3H)-Pyrimidinone, 3-(2-methylphenyl)-2-(methylthio)- 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: 70.0%

N-(2-methylphenyl)-S-methylisothiourea (80306-60-1) + propynoic acid ethyl ester (623-47-2) → 3-('-Methylphenyl)-2-methylmercapto-4-(3H)pyrimidone (80306-55-4)

Guidance literature:

In ethanol; at 35 ℃; for 24h;

DOI:10.1055/s-1981-29644

Reference yield: 24.0%

3-(2'-Methylphenyl)-2-methylmercapto-4-(3H)pyrimidone-5-carboxylic acid (82636-27-9) → 3-('-Methylphenyl)-2-methylmercapto-4-(3H)pyrimidone (80306-55-4)

Guidance literature:

With quinoline; copper; for 1.5h; Heating;

Reference yield:

o-tolylthiourea (614-78-8) → 3-('-Methylphenyl)-2-methylmercapto-4-(3H)pyrimidone (80306-55-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 72 percent / methanol / Heating

2: ethanol

In methanol; ethanol;

upstream raw materials:

3-(2'-Methylphenyl)-2-methylmercapto-4-(3H)pyrimidone-5-carboxylic acid

N-(2-methylphenyl)-S-methylisothiourea

propynoic acid ethyl ester

o-tolylthiourea