CID 182394

Base Information

• Chemical Name: CID 182394
• CAS No.: 575-19-9
• Molecular Formula: C12H15N
• Molecular Weight: 173.2542
• DSSTox Substance ID: DTXSID80982138
• Nikkaji Number: J6.558G
• Wikipedia: Benzomorphan
• Wikidata: Q4347102
• ChEMBL ID: CHEMBL3229258
• Mol file: 575-19-9.mol

Synonyms:575-19-9;6,7-Benzomorphan;(+/-)-Benzomorphan;1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine;UNII-A8J3S2MS1D;6,7-benzmorphan;SCHEMBL1193795;CHEMBL3229258;DTXSID80982138;Q4347102;10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene

Chemical Property of CID 182394

Chemical Property:

• Vapor Pressure: 0.00177mmHg at 25°C
• Boiling Point: 293°Cat760mmHg
• Flash Point: 137.7°C
• PSA: 12.03000
• Density: 1.04g/cm³
• LogP: 2.40710
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 173.120449483
• Heavy Atom Count: 13
• Complexity: 190

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNC2CC1C3=CC=CC=C3C2

Technology Process of CID 182394

There total 5 articles about CID 182394 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: 55.0%

2,2,2-trichloroethyl 1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine-3-carboxylate (1272012-46-0) → 1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine (575-19-9,64043-31-8)

Guidance literature:

With acetic acid; zinc; at 40 ℃; for 2h; Inert atmosphere;

DOI:10.1016/j.tetlet.2010.12.072

Reference yield:

2-Benzylpyridine (101-82-6) → 1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine (575-19-9,64043-31-8)

Guidance literature:

Multi-step reaction with 5 steps

1: ethanol / 72 h / 55 °C / Inert atmosphere

2: sodium tetrahydroborate / methanol / 1.5 h / 0 - 20 °C / Inert atmosphere

3: PPA / 72 h / 150 °C / Inert atmosphere

4: 1,2-dichloro-ethane / 80 °C / Inert atmosphere

5: acetic acid; zinc / 2 h / 40 °C / Inert atmosphere

With sodium tetrahydroborate; acetic acid; zinc; In methanol; ethanol; 1,2-dichloro-ethane; 3: Friedel Crafts cyclization;

DOI:10.1016/j.tetlet.2010.12.072

Reference yield:

2-benzyl-1-methyl-1,2,5,6-tetrahydropyridine (107534-98-5) → 1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine (575-19-9,64043-31-8)

Guidance literature:

Multi-step reaction with 3 steps

1: PPA / 72 h / 150 °C / Inert atmosphere

2: 1,2-dichloro-ethane / 80 °C / Inert atmosphere

3: acetic acid; zinc / 2 h / 40 °C / Inert atmosphere

With acetic acid; zinc; In 1,2-dichloro-ethane; 1: Friedel Crafts cyclization;

DOI:10.1016/j.tetlet.2010.12.072

upstream raw materials:

2-Benzylpyridine

2-benzyl-1-methyl-1,2,5,6-tetrahydropyridine

2,2,2-trichloroethyl 1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocine-3-carboxylate

2-methyl-1,2,3,4,5,6-hexahydro-1,5-methano-benzo[c]azocine

Refernces

Electrophilic γ-Lactone κ-Opioid Receptor Probes. Analogues of 2'-Hydroxy-2-tetrahydrofurfuryl-5,9-dimethyl-6,7-benzomorphan Diastereomers

10.1021/jm00112a019

The research involves the synthesis and study of electrophilic y-lactone analogues of benzomorphans as potential irreversible ligands for the K-opioid receptor. Key chemicals used in this research include normetazocine, enantiomers of 5-(iodomethyl)-y-butyrolactone, and various reagents for the synthesis of a-methylene y-lactones and endocyclic a,b-unsaturated y-lactones. The study found that while these y-lactones do not bind irreversibly, they show K-receptor selectivities comparable to reference compounds. The most potent compounds were those with the 2”s stereochemistry in the nitrogen substituent and a moderate degree of unsaturation in the furfuryl moiety. The research provides insights into the structure-activity relationships of these compounds and their potential as selective K-opioid receptor ligands.

Post a RFQ

Cas No.:

Product Name:

Quantity:

Please select Metric Ton KG G Pound L ML

Email:

Company name:

Valid Period:

Detailed Requirements:

• Sample
• MOQ
• GMP
• FDA
• Price
  FOB CIF CFR EXW
• Urgent purchase

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

Remove

Submit

1

What can I do for you?
Get Best Price

Get Best Price for 575-19-9 1,2,3,4,5,6-Hexahydro-2,6-methano-3-benzazocine

Send

Send

Metric Ton KG G Pound L ML

Send

Send