Hydroxy Varenicline

Base Information

• Chemical Name: Hydroxy Varenicline
• CAS No.: 357424-21-6
• Molecular Formula: C13H13N3O
• Molecular Weight: 227.26200
• DSSTox Substance ID: DTXSID10432212
• ChEMBL ID: CHEMBL196007
• Mol file: 357424-21-6.mol

Synonyms:Hydroxy Varenicline;357424-21-6;5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4(9),7,10-tetraen-6-one;1,6,7,8,9,10-Hexahydro-2H-6,10-methanoazepino[4,5-g]quinoxalin-2-one;CHEMBL196007;SCHEMBL14117078;SCHEMBL21045978;DTXSID10432212;AKOS030255738;FT-0670220;7,8,9,10-tetrahydro-1H-6,10-methanoazepino[4,5-g]quinoxalin-2(6H)-one;5,8,14-triazatetracyclo[10.3.1.0?,??.0?,?]hexadeca-2,4(9),7,10-tetraen-6-one

Chemical Property of Hydroxy Varenicline

Chemical Property:

• Melting Point: 292-294°C
• PSA: 57.78000
• LogP: 1.42600
• Storage Temp.: Refrigerator
• Solubility.: Aqueous Acid (Slightly), DMF (Slightly)
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 227.105862047
• Heavy Atom Count: 17
• Complexity: 381

Purity/Quality:

98%Min ^*data from raw suppliers

HydroxyVarenicline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2CNCC1C3=CC4=C(C=C23)NC(=O)C=N4
• Uses: A metabolite of Varenicline. Metabolite M3b. A metabolite of Varenicline. Metabolite M3b

Technology Process of Hydroxy Varenicline

There total 2 articles about Hydroxy Varenicline 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: 95.0%

C15H12F3N3O2 (357426-10-9) → C13H13N3O (357424-21-6,357424-81-8,357425-48-0)

Guidance literature:

With sodium carbonate; In methanol;

DOI:10.1016/j.bmcl.2005.08.035

Reference yield:

→ (+)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2(11),3,7,9-tetraen-6-one (357424-21-6,357424-81-8,357425-48-0)

Guidance literature:

upstream raw materials:

C₁₅H₁₂F₃N₃O₂

Refernces

• 1、 -. "Aryl fused azapolycyclic compounds". . . Retrieved 2008/06/13.