Naltriben

Base Information

• Chemical Name: Naltriben
• CAS No.: 111555-58-9
• Molecular Formula: C₂₆H₂₅NO₄
• Molecular Weight: 415.489
• UNII: RXG719F189
• DSSTox Substance ID: DTXSID80912218
• Nikkaji Number: J454.087E,J464.430A
• Wikipedia: Naltriben
• Wikidata: Q12746295
• Pharos Ligand ID: JRMWVJDV9Z2X
• ChEMBL ID: CHEMBL100940
• Mol file: 111555-58-9.mol

Synonyms:naltriben;naltrindole benzofuran;naltrindole benzofuran mesylate

Chemical Property of Naltriben

Chemical Property:

• Appearance/Colour: off-white Solid
• Vapor Pressure: 1.67E-15mmHg at 25°C
• Boiling Point: 605.3 °C at 760 mmHg
• PKA: 9.30±0.40(Predicted)
• Flash Point: 319.9 °C
• PSA: 128.82000
• Density: 1.5 g/cm³
• LogP: 4.36020
• Storage Temp.: −20°C
• Solubility.: DMSO: 14 mg/mL at ~60 °C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 415.17835828
• Heavy Atom Count: 31
• Complexity: 773

Purity/Quality:

98%min ^*data from raw suppliers

Naltriben Mesylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8O6
• Isomeric SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=CC=CC=C8O6
• General Description: Naltriben mesylate (also known as Naltriben or 4,8-Methano-8aH-bisbenzofuro[3,2-e:2',3'-g]isoquinoline-1,8a-diol,7-(cyclopropylmethyl)-5,6,7,8,9,14b-hexahydro-, [8R-(4bS*,8a,8ab,14bb)]-) is a selective delta-opioid receptor antagonist used in pharmacological studies. It can be efficiently synthesized via an environmentally friendly aqueous Fischer indole synthesis method, which avoids organic solvents and harsh acids while maintaining high yields and purity. NALTRIBEN MESYLATE, along with its analogs, serves as a valuable tool for investigating opioid receptor mechanisms.

Technology Process of Naltriben

There total 2 articles about Naltriben 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: 80.0%

naltrexone Hydrochloride (16676-29-2) + phenoxyamine hydrochloride (6092-80-4) → naltriben (111555-58-9)

Guidance literature:

With methanesulfonic acid; In ethanol; for 18h; Heating;

DOI:10.1021/jm00397a001

Reference yield:

naltriben methanesulfonate (122517-78-6) → naltriben (111555-58-9)

Guidance literature:

With sodium hydrogencarbonate;

upstream raw materials:

naltrexone Hydrochloride

phenoxyamine hydrochloride

naltriben methanesulfonate

Refernces

Fischer indole synthesis in water: Simple, efficient preparation of naltrindole, naltriben and analogs

10.1039/b920864j

The research presents an environmentally friendly method for synthesizing naltrindole (NTI), naltriben (NTB), and their analogs using Fischer indole synthesis under mildly acidic, purely aqueous conditions. The study explores the preparation of these compounds, which are valuable tools for opioid receptor pharmacology studies, using hydrochloride salts of naltrexone and various phenylhydrazines in boiling water, achieving good to excellent yields and high purities without the need for organic solvents or harsh acids. The chemicals that played a crucial role in this research include naltrexone hydrochloride (NTX·HCl), phenylhydrazine hydrochloride, and other substituted phenylhydrazines such as 1-methyl-1-phenylhydrazine, o-chlorophenylhydrazine, o-fluorophenylhydrazine, and o-nitrophenylhydrazine. The study also utilized dilute hydrochloric acid (HCl) to facilitate the synthesis, and in some cases, sulfuric acid (H?SO?) for comparison. The products were obtained through simple filtration or centrifugation, highlighting the simplicity and efficiency of the aqueous Fischer synthesis method.

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