ethyl (4S)-6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Base Information

• Chemical Name: ethyl (4S)-6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• CAS No.: 14757-98-3
• Molecular Formula: C₉H₁₃BrN₂O₃
• Molecular Weight: 277.118
• DSSTox Substance ID: DTXSID90933151
• Wikidata: Q82908955
• Mol file: 14757-98-3.mol

Synonyms:Ethyl 6-(bromomethyl)-2-hydroxy-4-methyl-1,4-dihydropyrimidine-5-carboxylate;(S)-Ethyl 6-(bromomethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate;DTXSID90933151;ethyl (4S)-6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Chemical Property of ethyl (4S)-6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Chemical Property:

• Vapor Pressure: 0.000208mmHg at 25°C
• Melting Point: 148 °C
• Boiling Point: 327°Cat760mmHg
• PKA: 11.20±0.70(Predicted)
• Flash Point: 151.6°C
• PSA: 67.43000
• Density: 1.438g/cm³
• LogP: 1.55740
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 276.01095
• Heavy Atom Count: 15
• Complexity: 315

Purity/Quality:

97% ^*data from raw suppliers

ethyl6-(bromomethyl)-4-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=C(NC(=O)NC1C)CBr
• Isomeric SMILES: CCOC(=O)C1=C(NC(=O)N[C@H]1C)CBr

Technology Process of ethyl (4S)-6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

There total 2 articles about ethyl (4S)-6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 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%

ethyl 4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (17994-56-8,64612-96-0,123410-61-7) → 2-Oxo-5-ethoxycarbonyl-4-methyl-6-brommethyl-1.2.3.4-tetrahydro-pyrimidin (14757-98-3)

Guidance literature:

ethyl 4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; With n-butyllithium; In tetrahydrofuran; hexane; at -10 - 20 ℃; for 3h;

With ethylene dibromide; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h;

With water; ammonium chloride; In tetrahydrofuran; hexane; at -78 ℃;

DOI:10.1016/j.tet.2008.10.001

Reference yield:

→ 2-Oxo-5-ethoxycarbonyl-4-methyl-6-brommethyl-1.2.3.4-tetrahydro-pyrimidin (14757-98-3)

Guidance literature:

2-Oxo-5-ethoxycarbonyl-4,6-dimethyl-1.2.3.4-tetrahydro-pyrimidin, Br2, CHCl3;

DOI:10.1007/BF00902591

upstream raw materials:

ethyl 4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

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