Agn-PC-0NI4RE

Base Information

• Chemical Name: Agn-PC-0NI4RE
• CAS No.: 54931-73-6
• Molecular Formula: C10H9BrN+
• Molecular Weight: 223.0886
• ChEMBL ID: CHEMBL4073511
• DSSTox Substance ID: DTXSID80481070
• NSC Number: 121337
• Mol file: 54931-73-6.mol

Synonyms:AGN-PC-0NI4RE;54931-73-6;CHEMBL4073511;DTXSID80481070;NSC121337;NSC-121337;4-bromo-2-methylisoquinolin-2-ium;iodide

Chemical Property of Agn-PC-0NI4RE

Chemical Property:

• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 348.89631
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1=CC2=CC=CC=C2C(=C1)Br.[I-]

Technology Process of Agn-PC-0NI4RE

There total 3 articles about Agn-PC-0NI4RE 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%

4-bromoisoquinoline (1532-97-4) + methyl iodide (74-88-4) → 4-bromo-2-methylisoquinolin-2-ium iodide (54931-73-6)

Guidance literature:

In isopropyl alcohol; at 90 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.7b00389

Reference yield:

isoquinoline (119-65-3) → 4-bromo-2-methylisoquinolin-2-ium iodide (54931-73-6)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine / Erhitzen des Additionsprodukts auf 180-200grad

With bromine;

Reference yield:

isoquinoline hydrochloride (21364-46-5) → 4-bromo-2-methylisoquinolin-2-ium iodide (54931-73-6)

Guidance literature:

Multi-step reaction with 2 steps

1: bromine / 180 °C / im Rohr

With bromine;

upstream raw materials:

4-bromoisoquinoline

methyl iodide

isoquinoline

isoquinoline hydrochloride

Downstream raw materials:

4-bromo-2-methyl-1,2-dihydroisoquinolin-1-one

1-methyl-3-(p-methoxyphenylethynyl)isoquinolinium iodide

Refernces

• 1、 Neelakantan, Harshini,Wang, Hua-Yu,Vance, Virginia,Hommel, Jonathan D.,McHardy, Stanton F.,Watowich, Stanley J.. "Structure-Activity Relationship for Small Molecule Inhibitors of Nicotinamide N-Methyltransferase". . p. 5015 - 5028. Retrieved 2017/06/28.