2-(Chloromethyl)-5-methylpyrimidine

Base Information

• Chemical Name: 2-(Chloromethyl)-5-methylpyrimidine
• CAS No.: 126504-85-6
• Molecular Formula: C6H7ClN2
• Molecular Weight: 142.588
• Hs Code.: 2933599090
• DSSTox Substance ID: DTXSID50562986
• Mol file: 126504-85-6.mol

Synonyms:2-(CHLOROMETHYL)-5-METHYLPYRIMIDINE;126504-85-6;2-Chloromethyl-5-methylpyrimidine;PYRIMIDINE, 2-(CHLOROMETHYL)-5-METHYL;SCHEMBL11314574;DTXSID50562986;AMY15727;BFA50485;AKOS006304119;PB31488;CS-13004;CS-0054731;P10954;A889418;J-509033

Chemical Property of 2-(Chloromethyl)-5-methylpyrimidine

Chemical Property:

• Vapor Pressure: 0.694mmHg at 25°C
• Melting Point: 41-43℃
• Refractive Index: 1.53
• Boiling Point: 192.1 °C at 760 mmHg
• Flash Point: 87.2 °C
• PSA: 25.78000
• Density: 1.189 g/cm³
• LogP: 1.52380
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.0297759
• Heavy Atom Count: 9
• Complexity: 79.1

Purity/Quality:

98% ^*data from raw suppliers

2-Chloromethyl-5-methylpyrimidine 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN=C(N=C1)CCl

Technology Process of 2-(Chloromethyl)-5-methylpyrimidine

There total 2 articles about 2-(Chloromethyl)-5-methylpyrimidine 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: 35.0%

2,5-dimethylpyrimidine (22868-76-4,144384-91-8) → 2-(Chloromethyl)-5-methylpyrimidine (126504-85-6) + 5-(Chloromethyl)-2-methylpyrimidine (126504-86-7) + 2,5-Bis(chloromethyl)pyrimidine (126504-87-8)

Guidance literature:

With N-chloro-succinimide; dibenzoyl peroxide; In tetrachloromethane; for 24h; Heating; 2 equivalents NCS;

Reference yield:

→ 2-(Chloromethyl)-5-methylpyrimidine (126504-85-6)

Guidance literature:

Reference yield:

2-(Chloromethyl)-5-methylpyrimidine (126504-85-6) → N-(3-((7-(3-methyl-1-((5-methylpyrimidin-2-yl)methyl)-1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl)oxy)phenyl)acrylamide

Guidance literature:

Multi-step reaction with 3 steps

1.1: caesium carbonate; potassium iodide / N,N-dimethyl-formamide / 15 h / 70 °C / Inert atmosphere

2.1: potassium carbonate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / 1,4-dioxane; water / 12 h / 105 °C / Inert atmosphere

3.1: trifluoroacetic acid / dichloromethane / 12 h / 20 °C

3.2: 12 h / 20 °C

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate; caesium carbonate; trifluoroacetic acid; potassium iodide; In 1,4-dioxane; dichloromethane; water; N,N-dimethyl-formamide;

upstream raw materials:

2,5-dimethylpyrimidine

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