Zolertine

Base Information

• Chemical Name: Zolertine
• CAS No.: 4004-94-8
• Molecular Formula: C13H18 N6
• Molecular Weight: 258.326
• Hs Code.: 2933990090
• UNII: EMD433OT6A
• DSSTox Substance ID: DTXSID70863301
• Nikkaji Number: J8.288K
• Wikipedia: Zolertine
• Wikidata: Q15634025
• NCI Thesaurus Code: C82223
• ChEMBL ID: CHEMBL2111068
• Mol file: 4004-94-8.mol

Synonyms:1-phenyl-4-(2-(5-tetrazolyl)ethyl)piperazine;zolertine;zolertine dihydrochloride;zolertine monohydrochloride;zolertine trihydrochloride

Chemical Property of Zolertine

Chemical Property:

• Vapor Pressure: 5E-09mmHg at 25°C
• Melting Point: 200-203 °C
• Boiling Point: 470.6°Cat760mmHg
• PKA: 4.93±0.10(Predicted)
• Flash Point: 238.4°C
• PSA: 60.94000
• Density: 1.235g/cm³
• LogP: 0.56730
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 258.15929460
• Heavy Atom Count: 19
• Complexity: 260

Purity/Quality:

99%, ^*data from raw suppliers

ZOLERTINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN(CCN1CCC2=NNN=N2)C3=CC=CC=C3
• Uses: Anti-adrenergic; vasodilator .

Technology Process of Zolertine

There total 5 articles about Zolertine 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: 92.0%

3-[4-(phenyl)-piperazin-1-yl]-propionitrile (18505-84-5) → 1-phenyl-4-[2-(1H-tetrazol-5-yl)-ethyl]-piperazine (4004-94-8)

Guidance literature:

With sodium azide; In water; isopropyl alcohol; for 5.5h; Reflux; Green chemistry;

DOI:10.5935/0103-5053.20160138

Reference yield: 60.0%

3-[4-(phenyl)-piperazin-1-yl]-propionitrile (18505-84-5) + morpholin hydrochloride (10024-89-2) → 1-phenyl-4-[2-(1H-tetrazol-5-yl)-ethyl]-piperazine (4004-94-8)

Guidance literature:

In morpholine; water;

Reference yield:

4-phenyl-1-piperazine (92-54-6) → 1-phenyl-4-[2-(1H-tetrazol-5-yl)-ethyl]-piperazine (4004-94-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 93 percent / triethylamine / methanol / 24 h / 20 °C

2: 86.8 percent / sodium azide; triethylamine hydrochloride / toluene / 48 h / Heating

With sodium azide; triethylamine hydrochloride; triethylamine; In methanol; toluene;

DOI:10.1016/j.bmc.2004.02.014

upstream raw materials:

3-[4-(phenyl)-piperazin-1-yl]-propionitrile

4-phenyl-1-piperazine

morpholin hydrochloride

Downstream raw materials:

1-[2-(1-{1-[2-(2,4-difluoro-phenyl)-oxiranyl]-ethyl}-1H-tetrazol-5-yl)-ethyl]-4-phenyl-piperazine

1-[2-(2-{1-[2-(2,4-difluoro-phenyl)-oxiranyl]-ethyl}-2H-tetrazol-5-yl)-ethyl]-4-phenyl-piperazine

1-(2,4-difluorophenyl)-2-(5-{2-[4-phenyl-piperazin-1-yl]ethyl}tetrazol-1-yl)propan-1-one

1-(2,4-difluorophenyl)-2-(5-{2-[4-phenyl-piperazin-1-yl]ethyl}tetrazol-2-yl)propan-1-one

Refernces

• 1、 Soltani Rad, Mohammad Navid. "An efficient protocol for facile synthesis of new 5-substituted-1H-tetrazole derivatives using copper-doped silica cuprous sulfate (CDSCS) as heterogeneous nano-catalyst". . p. 11 - 20. Retrieved 2016/12/18.
• 2、 Upadhayaya, Ram Shankar,Sinha, Neelima,Jain, Sanjay,Kishore, Nawal,Chandra, Ramesh,Arora, Sudershan K.. "Optically active antifungal azoles: Synthesis and antifungal activity of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-{2-[4-aryl-piperazin-1-yl]-ethyl} -tetrazol-2-yl/1-yl)-1-[1,2,4]-triazol-1-yl-butan-2-ol". . p. 2225 - 2238. Retrieved 2007/10/03.