1-[3-(4-Benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate

Base Information

• Chemical Name: 1-[3-(4-Benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate
• CAS No.: 60607-34-3
• Molecular Formula: C27H30N4O
• Molecular Weight: 426.561
• Metabolomics Workbench ID: 153776
• Mol file: 60607-34-3.mol

Synonyms:1-[3-(4-benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate;1-{3-[4-(diphenylmethyl)piperazin-1-ium-1-yl]propyl}-1H-benzimidazol-2-olate;STL046521;AKOS005699997

Chemical Property of 1-[3-(4-Benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 5.1E-16mmHg at 25°C
• Melting Point: 153.60C
• Refractive Index: 1.619
• Boiling Point: 621.1 °C at 760 mmHg
• PKA: 12.20±0.30(Predicted)
• Flash Point: 329.4 °C
• Density: 1.175 g/cm³
• Storage Temp.: Refrigerator
• Solubility.: DMSO: soluble
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 426.24196159
• Heavy Atom Count: 32
• Complexity: 536

Purity/Quality:

99% ^*data from raw suppliers

Oxatomide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi; Xn
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CN(CC[NH+]1CCCN2C3=CC=CC=C3N=C2[O-])C(C4=CC=CC=C4)C5=CC=CC=C5
• Uses: Orally active anti-allergic agent; related structurally to cinnarizine and having a novel biphasic mode of action. Orally active anti-allergic agent; related structurally to cinnarizine and having a novel biphasic mode of action Inhibits the release and actions of leukotrienes

Technology Process of 1-[3-(4-Benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate

There total 10 articles about 1-[3-(4-Benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate 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: 64.0%

diphenylmethylpiperazine (841-77-0) + 1-(3-Chloropropyl)-1,3-dihydrobenzoimidazol-2-one (62780-89-6) → oxatomide (60607-34-3)

Guidance literature:

With triethylamine; potassium iodide; In toluene; for 20h; Heating;

Reference yield:

diphenylmethylpiperazine (841-77-0) → oxatomide (60607-34-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 62 percent / anh. K₂CO₃, KI, methyl isobutylacetone / Heating

2: CaCl₂ / 1.5 h / 210 °C

With rac-4-methyl-5-methylhexan-2-one; potassium carbonate; potassium iodide; calcium chloride;

DOI:10.1007/BF00798789

Reference yield:

1-(3-chloropropyl)2-nitroaniline (62781-00-4) → oxatomide (60607-34-3)

Guidance literature:

Multi-step reaction with 4 steps

1: xylene / 18 h / Heating

2: 90 percent / anh. K₂CO₃, KI, methyl isobutyl acetone / Heating

3: H₂ / 10percent Pd/C / methanol / 4 h

4: CaCl₂ / 1.5 h / 210 °C

With 3,5-dimethyl-hexan-2-one; hydrogen; potassium carbonate; potassium iodide; calcium chloride; palladium on activated charcoal; In methanol; xylene;

DOI:10.1007/BF00798789

upstream raw materials:

diphenylmethylpiperazine

1-(3-Chloropropyl)-1,3-dihydrobenzoimidazol-2-one

N-ethoxycarbonyl-N-<3-(4-diphenylmethylpiperazin-1-yl)prop-1-yl>-o-phenylenediamine

1-(3-chloropropyl)2-nitroaniline

Refernces

• 1、 Gomez-Parra, Vicente,Sanchez, Felix,Torres, Tomas. "A New Approach to 1-Alkyl-1,3-dihydro-2H-benzimidazol-2-ones". . p. 639 - 644. Retrieved 2007/10/02.