Methyl 4-({5-oxo-5-[(2,3,3-trichloroprop-2-en-1-yl)oxy]pentanoyl}amino)benzoate

Base Information

• Chemical Name: Methyl 4-({5-oxo-5-[(2,3,3-trichloroprop-2-en-1-yl)oxy]pentanoyl}amino)benzoate
• CAS No.: 5116-42-7
• Molecular Formula: C16H16Cl3NO5
• Molecular Weight: 408.6609
• DSSTox Substance ID: DTXSID50367913

Synonyms:5116-42-7;methyl 4-[[5-oxo-5-(2,3,3-trichloroprop-2-enoxy)pentanoyl]amino]benzoate;Methyl 4-({5-oxo-5-[(2,3,3-trichloroprop-2-en-1-yl)oxy]pentanoyl}amino)benzoate;DTXSID50367913;SR-01000196057;SR-01000196057-1

Chemical Property of Methyl 4-({5-oxo-5-[(2,3,3-trichloroprop-2-en-1-yl)oxy]pentanoyl}amino)benzoate

Chemical Property:

• Vapor Pressure: 2.33E-14mmHg at 25°C
• Boiling Point: 600.1°Cat760mmHg
• Flash Point: 316.7°C
• Density: 1.407g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 407.009406
• Heavy Atom Count: 25
• Complexity: 512

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)NC(=O)CCCC(=O)OCC(=C(Cl)Cl)Cl

Technology Process of Methyl 4-({5-oxo-5-[(2,3,3-trichloroprop-2-en-1-yl)oxy]pentanoyl}amino)benzoate

There total 6 articles about Methyl 4-({5-oxo-5-[(2,3,3-trichloroprop-2-en-1-yl)oxy]pentanoyl}amino)benzoate 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:

1-O-acetyl-2,3,5-tri-O-benzoyl-β-D-ribofuranose (6974-32-9) → 2-(β-D-Ribofuranosyl)-pyridazon-3 (5116-42-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 88 percent / stannic chloride / 0.75 h / Heating

2: 79 percent / H₂ / 10percent Pd/C / methanol; tetrahydrofuran / 6 h / 760 Torr / Ambient temperature

3: 160 mg / CH₃ONa / tetrahydrofuran; methanol / 1 h / Ambient temperature

With hydrogen; sodium methylate; tin(IV) chloride; palladium on activated charcoal; In tetrahydrofuran; methanol;

DOI:10.1021/jm00349a009

Reference yield:

4,5-dichloro-2-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)-3(2H)-pyridazinone (56707-86-9) → 2-(β-D-Ribofuranosyl)-pyridazon-3 (5116-42-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 79 percent / H₂ / 10percent Pd/C / methanol; tetrahydrofuran / 6 h / 760 Torr / Ambient temperature

2: 160 mg / CH₃ONa / tetrahydrofuran; methanol / 1 h / Ambient temperature

With hydrogen; sodium methylate; palladium on activated charcoal; In tetrahydrofuran; methanol;

DOI:10.1021/jm00349a009

Reference yield:

1-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)pyridazin-6-one (54606-54-1) → 2-(β-D-Ribofuranosyl)-pyridazon-3 (5116-42-7)

Guidance literature:

With sodium methylate; In tetrahydrofuran; methanol; for 1h; Ambient temperature;

DOI:10.1021/jm00349a009

upstream raw materials:

1-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)pyridazin-6-one

1-O-acetyl-2,3,5-tri-O-benzoyl-β-D-ribofuranose

4,5-dichloro-2-(2,3,5-tri-O-benzoyl-β-D-ribofuranosyl)-3(2H)-pyridazinone

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