2-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonate

Base Information

• Chemical Name: 2-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonate
• CAS No.: 58086-67-2
• Molecular Formula: C13H14FNO3S
• Molecular Weight: 283.323
• Hs Code.: 29333990
• European Community (EC) Number: 261-108-3
• DSSTox Substance ID: DTXSID00206808
• Mol file: 58086-67-2.mol

Synonyms:2-fluoro-1-methylpyridinium;2-fluoro-1-methylpyridinium iodide;2-fluoro-1-methylpyridinium tosylate

Chemical Property of 2-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonate

Chemical Property:

• Melting Point: 130-134 °C (lit.)
• PSA: 69.46000
• LogP: 2.63010
• Storage Temp.: Store at 2-8
• Sensitive.: Moisture Sensitive
• Solubility.: Acetonitrile (Sparingly), Methanol (Slightly)
• Water Solubility.: Soluble in water (hydrolyzes), DMSO, dichloromethane, and acetonitrile.
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 283.06784264
• Heavy Atom Count: 19
• Complexity: 268

Purity/Quality:

99% ^*data from raw suppliers

2-Fluoro-1-methylpyridiniump-Toluenesulphonate(TechnicalGrade) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25-26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Other Organic Compounds
• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC=C1F
• Uses: 2-Fluoro-1-methylpyridinium p-toluenesulfonate Is a peptide coupling reagent. Also used in the synthesis of ? -ribonucleotides.

Technology Process of 2-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonate

There total 5 articles about 2-Fluoro-1-methylpyridin-1-ium 4-methylbenzenesulfonate 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%

→ 1-methyl-2-fluoropyridinium p-toluenesulfonate (58086-67-2)

Guidance literature:

Reference yield: 90.0%

2-chloro-1-methylpyridinium p-toluenesulfonate (7403-46-5) → 1-methyl-2-fluoropyridinium p-toluenesulfonate (58086-67-2)

Guidance literature:

With potassium fluoride; In acetonitrile; for 1h; Product distribution / selectivity; Reflux;

Reference yield: 89.0%

2-fluoropyridine (372-48-5) + methyl p-toluene sulfonate (80-48-8) → 1-methyl-2-fluoropyridinium p-toluenesulfonate (58086-67-2)

Guidance literature:

In toluene; for 1.5h; Heating;

DOI:10.1021/jo00002a007

upstream raw materials:

2-fluoropyridine

methyl p-toluene sulfonate

ethyl ester of p-toluenesulfonic acid

4-methyl-5-hydroxymethyl-imidazole hydrochloride

Downstream raw materials:

E₂-PFBPY

3-(4-methoxybenzyl)-5-methyl-4(5H),10-dioxo-3H-1,2,3-triazolo[5,4-c][1]benzazepine

3-(4-methoxybenzyl)-7-methoxymethoxy-4(5H),10-dioxo-3H-1,2,3-triazolo[5.4-c][1]benzazepine

3-(4-methoxybenzyl)-7-dimethoxymethyl-4(5H),10-dioxo-3H-1,2,3-triazolo[5,4-c][1]benzazepine

Refernces

• 1、 -. "Substituted pyridine or piperidine compounds". . . Retrieved 2008/06/13.
• 2、 Drew, Kenneth N.,Gross, Paul H.. "C-Glycoside Syntheses. 1. Glycosyl Cyanides and Isocyanides from Glycosyl Fluorides with Full Acetal Protection". . p. 509 - 513. Retrieved 2007/10/02.