Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5alpha)-

Base Information

• Chemical Name: Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5alpha)-
• CAS No.: 129468-28-6
• Molecular Formula: C27H27 N O4
• Molecular Weight: 429.516
• Nikkaji Number: J584.634J
• Wikidata: Q27075416
• Pharos Ligand ID: CC7F5LHJTF33
• ChEMBL ID: CHEMBL101519
• Mol file: 129468-28-6.mol

Synonyms:7-benzylidenenaltrexone;7-BNTX;BNTX-7

Chemical Property of Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5alpha)-

Chemical Property:

• Vapor Pressure: 2.21E-18mmHg at 25°C
• Boiling Point: 661.2°Cat760mmHg
• PKA: 9.10±0.40(Predicted)
• Flash Point: 353.7°C
• PSA: 70.00000
• Density: 1.43g/cm³
• LogP: 3.15680
• Storage Temp.: Desiccate at -20°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 429.19400834
• Heavy Atom Count: 32
• Complexity: 832

Purity/Quality:

97% ^*data from raw suppliers

BNTX 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CC1CN2CCC34C5C(=O)C(=CC6=CC=CC=C6)CC3(C2CC7=C4C(=C(C=C7)O)O5)O
• Isomeric SMILES: C1CC1CN2CC[C@]34[C@@H]5C(=O)/C(=C\C6=CC=CC=C6)/C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O

Technology Process of Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5alpha)-

There total 2 articles about Morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxy-7-(phenylmethylene)-, (5alpha)- 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: 99.0%

naltrexone Hydrochloride (16676-29-2) + benzaldehyde (100-52-7) → 7-benzylidene-7-dehydronaltrexonee (129468-28-6)

Guidance literature:

With piperidine; In methanol; at 120 ℃; Sealed tube;

DOI:10.1016/j.bmcl.2015.06.002

Reference yield: 77.0%

Naltrexone (16590-41-3) + benzaldehyde (100-52-7) → 7-benzylidene-7-dehydronaltrexonee (129468-28-6)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; benzoic acid; In N,N-dimethyl-formamide; toluene; at 130 ℃;

DOI:10.1016/j.bmcl.2012.06.085

Reference yield: 68.0%

7-benzylidene-7-dehydronaltrexonee (129468-28-6) → 17-(cyclopropylmethyl)-7α-benzyl-4,5α-epoxy-3,14-dihydromorphinan-6-one

Guidance literature:

With palladium on activated charcoal; hydrogen; In methanol; at 20 ℃;

DOI:10.1016/j.bmcl.2012.06.085

upstream raw materials:

naltrexone Hydrochloride

benzaldehyde

Naltrexone