2(3H)-Benzoxazolone, 3-methyl-6-(1-oxo-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-

Base Information

• Chemical Name: 2(3H)-Benzoxazolone, 3-methyl-6-(1-oxo-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-
• CAS No.: 124673-96-7
• Molecular Formula: C₂₀H₂₃N₅O₃
• Molecular Weight: 381.434
• DSSTox Substance ID: DTXSID80154454
• Wikidata: Q83021708
• Mol file: 124673-96-7.mol

Synonyms:(((Pyrimidino-2)-4 piperazinyl-1)-4 butyryl)-6 methyl-3 benzoxazolinone;2(3H)-Benzoxazolone, 3-methyl-6-(1-oxo-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-;3-Methyl-6-(1-oxo-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-2(3H) benzoxazolone;124673-96-7;DTXSID80154454;LS-42420

Chemical Property of 2(3H)-Benzoxazolone, 3-methyl-6-(1-oxo-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-

Chemical Property:

• Vapor Pressure: 1.15E-14mmHg at 25°C
• Boiling Point: 606.7°Cat760mmHg
• Flash Point: 320.7°C
• Density: 1.284g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 381.18008961
• Heavy Atom Count: 28
• Complexity: 560

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C=C(C=C2)C(=O)CCCN3CCN(CC3)C4=NC=CC=N4)OC1=O

Technology Process of 2(3H)-Benzoxazolone, 3-methyl-6-(1-oxo-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-

There total 3 articles about 2(3H)-Benzoxazolone, 3-methyl-6-(1-oxo-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)- 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: 78.0%

N-(2-pyridinyl)piperazine (20980-22-7) + 6-(4-bromobutyryl)-3-methyl-2,3-dihydro-2-oxo<1,3>benzoxazole (124673-91-2) → (<(pyrimidino-2)-4 piperazinyl-1>-4 butyryl)-6 methyl-3 benzoxazolinone (124673-96-7)

Guidance literature:

With triethylamine; In benzene; for 15h; Heating;

Reference yield:

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) → (<(pyrimidino-2)-4 piperazinyl-1>-4 butyryl)-6 methyl-3 benzoxazolinone (124673-96-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / polyphosphoric acid / 0.75 h / 165 °C

2: 97 percent / HBr / acetone / 1 h / Ambient temperature

3: 78 percent / triethylamine / benzene / 15 h / Heating

With PPA; hydrogen bromide; triethylamine; In acetone; benzene;

Reference yield:

6-(4-Hydroxy-butyryl)-3-methyl-3H-benzooxazol-2-one (124673-90-1) → (<(pyrimidino-2)-4 piperazinyl-1>-4 butyryl)-6 methyl-3 benzoxazolinone (124673-96-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 97 percent / HBr / acetone / 1 h / Ambient temperature

2: 78 percent / triethylamine / benzene / 15 h / Heating

With hydrogen bromide; triethylamine; In acetone; benzene;

upstream raw materials:

N-(2-pyridinyl)piperazine

6-(4-bromobutyryl)-3-methyl-2,3-dihydro-2-oxo<1,3>benzoxazole

3-methylbenzo[d]oxazol-2(3H)-one

6-(4-Hydroxy-butyryl)-3-methyl-3H-benzooxazol-2-one

Downstream raw materials:

(<(pyrimidino-2)-4 piperaxinyl-1>-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone