Clonitazene

Base Information

• Chemical Name: Clonitazene
• CAS No.: 3861-76-5
• Molecular Formula: C20H23 Cl N4 O2
• Molecular Weight: 386.881
• Hs Code.: 2933990021
• UNII: S90R21A2V2
• DSSTox Substance ID: DTXSID90191931
• Nikkaji Number: J8.268F
• Wikipedia: Clonitazene
• Wikidata: Q5135025
• NCI Thesaurus Code: C77283
• Metabolomics Workbench ID: 146171
• ChEMBL ID: CHEMBL2104616
• Mol file: 3861-76-5.mol

Synonyms:CLONITAZENE;Clobedolum;Clonitaceno;3861-76-5;Clonitazenum;Clonitazinum;Clonitazene [INN:BAN:DCF];Acscn-9612;Clonitazenum [INN-Latin];Clonitaceno [INN-Spanish];UNII-S90R21A2V2;IDS-NC-002;S90R21A2V2;C-193901;2-[2-[(4-chlorophenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;2-(p-Chlorobenzyl)-1-(2-diethylaminoethyl)-5-nitrobenzimidazole;C 193901;2-(p-Chlorobenzyl)-1-(2-(diethylamino)ethyl)-5-nitrobenzimidazole;Benzimidazole, 2-(p-chlorobenzyl)-1-(2-(diethylamino)ethyl)-5-nitro-;Benzimidazole, 2-(p-chlorobenzyl)-1-[2-(diethylamino)ethyl]-5-nitro-;1H-Benzimidazole-1-ethanamine, 2-[(4-chlorophenyl)methyl]-N,N-diethyl-5-nitro-;Clonitazene [BAN:DCF:INN];1H-BENZIMIDAZOLE-1-ETHANAMINE, 2-((4-CHLOROPHENYL)METHYL)-N,N-DIETHYL-5-NITRO-;CLONITAZENE [MI];CLONITAZENE [INN];SCHEMBL24067;DEA No. 9612;CHEMBL2104616;DTXSID90191931;DB01523;Q5135025;1H-Benzeimidazole-1-ethanamine, 2-((4-chlorophenyl)methyl)-N,N-diethyl-5-nitro-;2-[2-(4-Chlorobenzyl)-5-nitro-1H-benzimidazol-1-yl]-N,N-diethylethanamine #

 This product is a nationally controlled contraband, and the Lookchem platform doesn't provide relevant sales information.

Chemical Property of Clonitazene

Chemical Property:

• Vapor Pressure: 9.85E-13mmHg at 25°C
• Melting Point: 75-76°
• Boiling Point: 563.7°Cat760mmHg
• PKA: 9.88±0.25(Predicted)
• Flash Point: 294.7°C
• PSA: 66.88000
• Density: 1.25g/cm³
• LogP: 5.05370
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 386.1509537
• Heavy Atom Count: 27
• Complexity: 477

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)Cl

Technology Process of Clonitazene

There total 8 articles about Clonitazene 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:

2-(4-chlorophenyl)-N-[2-{(2-(diethylamino)ethyl)amino}-5-nitrophenyl]acetamide → clonitazene (3861-76-5)

Guidance literature:

With phosphorus pentachloride; In chloroform; at 80 ℃; for 24h;

DOI:10.14233/ajchem.2018.20784

Reference yield:

N,N-diethylethylenediamine (100-36-7) → clonitazene (3861-76-5)

Guidance literature:

Multi-step reaction with 4 steps

1: ethanol / 16 h / Reflux

2: diammonium sulfide; water / ethanol / 20.5 h / 60 - 85 °C

3: N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline / dichloromethane / 24 h / 50 °C

4: phosphorus pentachloride / chloroform / 24 h / 80 °C

With diammonium sulfide; phosphorus pentachloride; water; N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; In ethanol; dichloromethane; chloroform;

DOI:10.14233/ajchem.2018.20784

Reference yield:

N’-(2,4-dinitrophenyl)-N,N-diethylethane-1,2-diamine (56223-91-7) → clonitazene (3861-76-5)

Guidance literature:

Multi-step reaction with 3 steps

1: diammonium sulfide; water / ethanol / 20.5 h / 60 - 85 °C

2: N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline / dichloromethane / 24 h / 50 °C

3: phosphorus pentachloride / chloroform / 24 h / 80 °C

With diammonium sulfide; phosphorus pentachloride; water; N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; In ethanol; dichloromethane; chloroform;

DOI:10.14233/ajchem.2018.20784

upstream raw materials:

2-(diethylamino)ethyl chloride

2-(4-Chlor-benzyl)-5-nitro-benzimidazol

1-chloro-2,4-dinitro-benzene

N,N-diethylethylenediamine

Downstream raw materials:

2-(4-chlorobenzyl)-1-[2-(diethylamino)ethyl]-1H-benzo[d]imidazol-5-amine

Refernces

• 1、 Bucha, Mallaiah,Eppakayala, Laxminarayana,Malothu, Ramesh,Kudle, Karunakar Rao,Merugu, Ramchander. "Synthesis and molecular docking for antiinflammatory studies of 2-(arylmethyl)-1-ethyl-1H-benzo[d]imidazol-5-amines". . p. 29 - 33. Retrieved 2017/12/15.