Pyrimidine, 2,4,6-trichloro-5-pentyl-

Base Information

• Chemical Name: Pyrimidine, 2,4,6-trichloro-5-pentyl-
• CAS No.: 14077-67-9
• Molecular Formula: C₉H₁₁Cl₃N₂
• Molecular Weight: 253.559
• NSC Number: 92497
• DSSTox Substance ID: DTXSID80293817
• Wikidata: Q82032790
• ChEMBL ID: CHEMBL1990286

Synonyms:14077-67-9;Pyrimidine, 2,4,6-trichloro-5-pentyl-;NSC92497;CHEMBL1990286;DTXSID80293817;NSC-92497;Pyrimidine,4,6-trichloro-5-pentyl-;NCI60_042047

Chemical Property of Pyrimidine, 2,4,6-trichloro-5-pentyl-

Chemical Property:

• Vapor Pressure: 0.00265mmHg at 25°C
• Boiling Point: 295.7°Cat760mmHg
• Flash Point: 160.6°C
• Density: 1.306g/cm³
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 251.998781
• Heavy Atom Count: 14
• Complexity: 156

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1=C(N=C(N=C1Cl)Cl)Cl

Technology Process of Pyrimidine, 2,4,6-trichloro-5-pentyl-

There total 3 articles about Pyrimidine, 2,4,6-trichloro-5-pentyl- 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:

6-Hydroxy-5-pentyl-1H-pyrimidine-2,4-dione → 2,4,6-trichloro-5-pentyl-pyrimidine (14077-67-9)

Guidance literature:

With N,N-diethylaniline hydrochloride; trichlorophosphate; In acetic acid butyl ester; Heating;

DOI:10.1248/cpb.36.2673

Reference yield:

diethyl n-pentylmalonate (6065-59-4) → 2,4,6-trichloro-5-pentyl-pyrimidine (14077-67-9)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium ethoxide / dimethylformamide

2: phosphoryl chloride, N,N-diethylaniline hydrochloride / butyl acetate / Heating

With sodium ethanolate; N,N-diethylaniline hydrochloride; trichlorophosphate; In acetic acid butyl ester; N,N-dimethyl-formamide;

DOI:10.1248/cpb.36.2673

Reference yield:

→ 2,4,6-trichloro-5-pentyl-pyrimidine (14077-67-9)

Guidance literature:

5-Pentyl-barbitursaeure, POCl3, Dimethylanilin (Sdet., 2h);

DOI:10.1021/jm00313a031

upstream raw materials:

diethyl n-pentylmalonate

Downstream raw materials:

C₃₆H₃₆N₂O₉

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