Dotarizine

Base Information

• Chemical Name: Dotarizine
• CAS No.: 84625-59-2
• Molecular Formula: C29H34 N2 O2
• Molecular Weight: 442.601
• Hs Code.: 2933599090
• UNII: IO7663S6D3
• DSSTox Substance ID: DTXSID60233630
• Nikkaji Number: J32.858H
• Wikipedia: Dotarizine
• Wikidata: Q5299417
• NCI Thesaurus Code: C77827
• Metabolomics Workbench ID: 149783
• ChEMBL ID: CHEMBL2106316
• Mol file: 84625-59-2.mol

Synonyms:1-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxalen-2-yl)propyl)piperazine;dotarizine

Chemical Property of Dotarizine

Chemical Property:

• Vapor Pressure: 1.85E-12mmHg at 25°C
• Melting Point: 100-101oC
• Boiling Point: 557.4 °C at 760 mmHg
• Flash Point: 147.9 °C
• PSA: 24.94000
• Density: 1.122 g/cm³
• LogP: 4.94940
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 442.262028332
• Heavy Atom Count: 33
• Complexity: 534

Purity/Quality:

98%Min ^*data from raw suppliers

Dotarizine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CCCC2(OCCO2)C3=CC=CC=C3)C(C4=CC=CC=C4)C5=CC=CC=C5

Technology Process of Dotarizine

There total 2 articles about Dotarizine 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: 55.0%

2-(3-chloropropyl)-2-phenyl-[1,3]dioxolane (3308-98-3) + diphenylmethylpiperazine (841-77-0) → dotarizine (84625-59-2)

Guidance literature:

With sodium hydrogencarbonate; In ethanol; for 24h; Heating;

Reference yield:

diphenylchloromethane (90-99-3) → dotarizine (84625-59-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 56 percent / ethanol / 24 h / Heating

2: 55 percent / sodium bicarbonate / ethanol / 24 h / Heating

With sodium hydrogencarbonate; In ethanol;

upstream raw materials:

2-(3-chloropropyl)-2-phenyl-[1,3]dioxolane

diphenylmethylpiperazine

diphenylchloromethane

Refernces