3-[Bis(4-methylbenzoyl)amino]-2-pyrazinecarboxylic acid methyl ester

Base Information

• Chemical Name: 3-[Bis(4-methylbenzoyl)amino]-2-pyrazinecarboxylic acid methyl ester
• CAS No.: 155513-73-8
• Molecular Formula: C22H19N3O4
• Molecular Weight: 389.40396
• DSSTox Substance ID: DTXSID40456406
• Wikidata: Q82278859
• Mol file: 155513-73-8.mol

Synonyms:155513-73-8;3-[Bis(4-methylbenzoyl)amino]-2-pyrazinecarboxylic acid methyl ester;Methyl 3-[bis(4-methylbenzoyl)amino]pyrazine-2-carboxylate;DTXSID40456406;WYXCWKKPEUGPHP-UHFFFAOYSA-N;FT-0749883

Chemical Property of 3-[Bis(4-methylbenzoyl)amino]-2-pyrazinecarboxylic acid methyl ester

Chemical Property:

• Boiling Point: 593.6±50.0 °C(Predicted)
• PKA: -2.05±0.10(Predicted)
• PSA: 89.46000
• Density: 1.284±0.06 g/cm3(Predicted)
• LogP: 3.36720
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 389.13755610
• Heavy Atom Count: 29
• Complexity: 561

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)N(C2=NC=CN=C2C(=O)OC)C(=O)C3=CC=C(C=C3)C

Technology Process of 3-[Bis(4-methylbenzoyl)amino]-2-pyrazinecarboxylic acid methyl ester

There total 1 articles about 3-[Bis(4-methylbenzoyl)amino]-2-pyrazinecarboxylic acid methyl ester 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: 68.0%

Methyl 3-amino-2-pyrazinecarboxylate (16298-03-6) + 4-methyl-benzoyl chloride (874-60-2) → 3-[Bis-(4-methyl-benzoyl)-amino]-pyrazine-2-carboxylic acid methyl ester (155513-73-8)

Guidance literature:

With pyridine; at 50 ℃; for 6h;

DOI:10.1055/s-1994-25487

Reference yield: 92.0%

3-[Bis-(4-methyl-benzoyl)-amino]-pyrazine-2-carboxylic acid methyl ester (155513-73-8) → 3-(4-Methyl-benzoylamino)-pyrazine-2-carboxylic acid methyl ester (155513-77-2)

Guidance literature:

With hydrazine hydrate; In 1,4-dioxane; isopropyl alcohol; for 0.5h; Heating;

DOI:10.1055/s-1994-25487

Reference yield:

3-[Bis-(4-methyl-benzoyl)-amino]-pyrazine-2-carboxylic acid methyl ester (155513-73-8) → 2-p-tolyl-3H-pteridin-4-one

Guidance literature:

Multi-step reaction with 3 steps

1: 92 percent / 98percent hydrazine hydrate / dioxane; propan-2-ol / 0.5 h / Heating

2: 71 percent / Ph₃P, Et₃N, dibromotetrachloroethane / toluene / 4 h / 80 °C

3: 1.) conc. ammonia, 2.) KOH / 1.) EtOH, reflux, 3 h, 2.) H₂O, 100 deg C, 3 h

With potassium hydroxide; ammonium hydroxide; dibromotetrachloroethane; hydrazine hydrate; triethylamine; triphenylphosphine; In 1,4-dioxane; isopropyl alcohol; toluene;

DOI:10.1055/s-1994-25487

upstream raw materials:

Methyl 3-amino-2-pyrazinecarboxylate

4-methyl-benzoyl chloride

Downstream raw materials:

3-(4-Methyl-benzoylamino)-pyrazine-2-carboxylic acid methyl ester

2-p-Tolyl-pyrazino[2,3-d][1,3]oxazin-4-one

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