6-(1-Hydroxy-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-3-methyl-2(3H)-benzoxazolone

Base Information

• Chemical Name: 6-(1-Hydroxy-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-3-methyl-2(3H)-benzoxazolone
• CAS No.: 124674-01-7
• Molecular Formula: C₂₀H₂₅N₅O₃
• Molecular Weight: 383.45
• DSSTox Substance ID: DTXSID60924899
• Mol file: 124674-01-7.mol

Synonyms:(((Pyrimidino-2)-4 piperazinyl-1)-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone;2(3H)-Benzoxazolone, 6-(1-hydroxy-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-3-methyl-;6-(1-Hydroxy-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-3-methyl-2(3H)-benzoxazolone;124674-01-7;DTXSID60924899;LS-42392;6-{1-Hydroxy-4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-3-methyl-1,3-benzoxazol-2(3H)-one

Chemical Property of 6-(1-Hydroxy-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-3-methyl-2(3H)-benzoxazolone

Chemical Property:

• Vapor Pressure: 1.25E-15mmHg at 25°C
• Boiling Point: 607.8°Cat760mmHg
• Flash Point: 321.4°C
• Density: 1.293g/cm³
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 383.19573968
• Heavy Atom Count: 28
• Complexity: 522

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(CCCN3CCN(CC3)C4=NC=CC=N4)O)OC1=O

Technology Process of 6-(1-Hydroxy-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-3-methyl-2(3H)-benzoxazolone

There total 4 articles about 6-(1-Hydroxy-4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-3-methyl-2(3H)-benzoxazolone 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: 60.0%

(<(pyrimidino-2)-4 piperazinyl-1>-4 butyryl)-6 methyl-3 benzoxazolinone (124673-96-7) → (<(pyrimidino-2)-4 piperaxinyl-1>-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone (124674-01-7)

Guidance literature:

With sodium tetrahydroborate; In methanol; for 1h; Ambient temperature;

Reference yield:

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) → (<(pyrimidino-2)-4 piperaxinyl-1>-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone (124674-01-7)

Guidance literature:

Multi-step reaction with 4 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

4: 60 percent / sodium borohydride / methanol / 1 h / Ambient temperature

With sodium tetrahydroborate; PPA; hydrogen bromide; triethylamine; In methanol; acetone; benzene;

Reference yield:

6-(4-Hydroxy-butyryl)-3-methyl-3H-benzooxazol-2-one (124673-90-1) → (<(pyrimidino-2)-4 piperaxinyl-1>-4 hydroxy-1 butyl)-6 methyl-3 benzoxazolinone (124674-01-7)

Guidance literature:

Multi-step reaction with 3 steps

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

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

3: 60 percent / sodium borohydride / methanol / 1 h / Ambient temperature

With sodium tetrahydroborate; hydrogen bromide; triethylamine; In methanol; acetone; benzene;

upstream raw materials:

(<(pyrimidino-2)-4 piperazinyl-1>-4 butyryl)-6 methyl-3 benzoxazolinone

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

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

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