5-(4-Chlorobenzyl)-2-thiouracil

Base Information

• Chemical Name: 5-(4-Chlorobenzyl)-2-thiouracil
• CAS No.: 63204-27-3
• Molecular Formula: C11H9ClN2OS
• Molecular Weight: 252.724
• NSC Number: 79699
• DSSTox Substance ID: DTXSID00402500
• Nikkaji Number: J696.878C

Synonyms:63204-27-3;5-(4-chlorobenzyl)-2-thiouracil;5-(4-chlorobenzyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one;5-[4-Chlorobenzyl]-2-thiouracil;NSC79699;SCHEMBL4423230;DTXSID00402500;UOVDTIWFSVNRLB-UHFFFAOYSA-N;NSC-79699;FT-0750113

Chemical Property of 5-(4-Chlorobenzyl)-2-thiouracil

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: 1.43g/cm³
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 252.0124118
• Heavy Atom Count: 16
• Complexity: 335

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC2=CNC(=S)NC2=O)Cl

Technology Process of 5-(4-Chlorobenzyl)-2-thiouracil

There total 9 articles about 5-(4-Chlorobenzyl)-2-thiouracil 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:

ethyl (E)-3-(4-chlorophenyl)prop-2-enoate (24393-52-0) → 5-(4-chloro-benzyl)-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one (63204-27-3)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrogen / 5percent Pd/C / ethanol

2: sodium wire / diethyl ether / 18 h / Ambient temperature

3: ethanol / 7 h / Heating

With hydrogen; sodium; palladium on activated charcoal; In diethyl ether; ethanol;

DOI:10.1016/0223-5234(88)90167-5

Reference yield:

p-chlorocinnamic acid (1615-02-7,940-62-5) → 5-(4-chloro-benzyl)-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one (63204-27-3)

Guidance literature:

Multi-step reaction with 3 steps

1: HCl / diethyl ether / Heating

2: H₂ / PtO₂ / ethanol

3: 1.) Na, 3.) conc. HCl

With hydrogenchloride; hydrogen; sodium; platinum(IV) oxide; In diethyl ether; ethanol;

DOI:10.1021/jm00019a015

Reference yield:

ethyl-p-chlorocinnamate (6048-06-2) → 5-(4-chloro-benzyl)-2-thioxo-2,3-dihydro-1H-pyrimidin-4-one (63204-27-3)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / PtO₂ / ethanol

2: 1.) Na, 3.) conc. HCl

With hydrogenchloride; hydrogen; sodium; platinum(IV) oxide; In ethanol;

DOI:10.1021/jm00019a015

upstream raw materials:

thiourea

ethyl 3-(4-chlorophenyl)propanoate

formic acid ethyl ester

p-chlorocinnamic acid

Downstream raw materials:

5-(4-chlorobenzyl)-2-methylthiopyrimid-4-one

5-(4-chloro-benzyl)-2-[2-(5-methyl-1⁽³⁾H-imidazol-4-ylmethylsulfanyl)-ethylamino]-1⁽³⁾H-pyrimidin-4-one

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