CID 11004883

Base Information

• Chemical Name: CID 11004883
• CAS No.: 111469-81-9
• Molecular Formula: C26H26 N2 O3 . Cl H
• Molecular Weight: 450.965
• Mol file: 111469-81-9.mol

Synonyms:

Chemical Property of CID 11004883

Chemical Property:

• Vapor Pressure: 1.51E-18mmHg at 25°C
• Boiling Point: 664.2°Cat760mmHg
• Flash Point: 355.5°C
• PSA: 68.72000
• Density: g/cm³
• LogP: 4.31250
• Storage Temp.: −20°C
• Solubility.: methanol: 4.5 mg/mL
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 450.1710204
• Heavy Atom Count: 32
• Complexity: 841

Purity/Quality:

98%,99%, ^*data from raw suppliers

Naltrindole Hydrochloride ^*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=C8[NH2+]6.[Cl-]
• 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=C8[NH2+]6.[Cl-]
• Uses: Naltrindole Hydrochloride is a δ opioid (DOR) receptor antagonist.

Technology Process of CID 11004883

There total 1 articles about CID 11004883 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: 93.0%

naltrexone Hydrochloride (16676-29-2) + phenylhydrazine hydrochloride (59-88-1) → naltrindole hydrochloride (111469-81-9)

Guidance literature:

In water; for 0.75h; Reflux;

DOI:10.1039/b920864j

Reference yield:

naltrindole hydrochloride (111469-81-9) → 14-[(2-chlorobenzyl)oxy]-17-(cyclopropylmethyl)-6,7-didehydro-4,5α-epoxyindolo[2',3':6,7]morphinan-3-ol hydrochloride

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) NaH / 1.) DMF, 0 deg C, 15 min, r.t., 30 min; 2.) 0 deg C, 30 min, r.t., 120 min

2: 1.) NaH / 1.) DMF, 0 deg C, 15 min, r.t., 30 min; 2.) 0 deg C, 15 min, r.t., 3 h

3: 43 percent / 1N HCl / methanol / 1 h / Heating

With hydrogenchloride; sodium hydride; In methanol;

DOI:10.1002/hlca.19980810532

Reference yield:

naltrindole hydrochloride (111469-81-9) → 14-[(2-chlorobenzyl)oxy]-17-(cyclopropylmethyl)-6,7-didehydro-4,5α-epoxy-3-(methoxymethoxy)-1'-(methoxymethyl)indolo[2',3':6,7]morphinan (173782-97-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) NaH / 1.) DMF, 0 deg C, 15 min, r.t., 30 min; 2.) 0 deg C, 30 min, r.t., 120 min

2: 1.) NaH / 1.) DMF, 0 deg C, 15 min, r.t., 30 min; 2.) 0 deg C, 15 min, r.t., 3 h

With sodium hydride;

DOI:10.1002/hlca.19980810532

upstream raw materials:

naltrexone Hydrochloride

phenylhydrazine hydrochloride

Downstream raw materials:

14-[(2-chlorobenzyl)oxy]-17-(cyclopropylmethyl)-6,7-didehydro-4,5α-epoxy-3-(methoxymethoxy)-1'-(methoxymethyl)indolo[2',3':6,7]morphinan

Refernces

• 1、 Portoghese,Sultana,Takemori. "Design of peptidomimetic δ opioid receptor antagonists using the message-address concept". . p. 1714 - 1720. Retrieved 2007/10/02.