3,4-Bis-(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxy Radical

Base Information

• Chemical Name: 3,4-Bis-(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxy Radical
• CAS No.: 229621-21-0
• Molecular Formula: C₁₂H₂₂NO₅S₄
• Molecular Weight: 388.574
• DSSTox Substance ID: DTXSID401105346,DTXSID601123150
• Mol file: 229621-21-0.mol

Synonyms:3,4-bis(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxy;HO-1944

Chemical Property of 3,4-Bis-(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxy Radical

Chemical Property:

• Vapor Pressure: 6.21E-15mmHg at 25°C
• Melting Point: 119-121°C
• Refractive Index: 1.567
• Boiling Point: 579.5°C at 760 mmHg
• Flash Point: 304.2°C
• PSA: 138.88000
• Density: 1.352g/cm³
• LogP: 3.98640
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 389.04590753
• Heavy Atom Count: 22
• Complexity: 607

Purity/Quality:

3,4-Bis-(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxyRadical ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=C(C(N1O)(C)C)CSS(=O)(=O)C)CSS(=O)(=O)C)C
• Uses: A highly reactive thiol-specific cross-linking spin-label

Technology Process of 3,4-Bis-(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxy Radical

There total 7 articles about 3,4-Bis-(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxy Radical 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: 58.0%

sodium methanethiosulfonate (1950-85-2) + 3,4-Bis(dibromomethyl)-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxyl radical (229621-20-9) → 2,5-Dihydro-3,4-bis(methanesulfonylthiomethyl)-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxyl radical (229621-21-0)

Guidance literature:

In ethanol; dichloromethane; for 0.5h; Heating;

DOI:10.1055/s-1999-3502

Reference yield:

trans-3-methoxycarbonyl-2,2,5,5-tetramethyl-4-nitromethylpyrrolidin-1-oxyl (119580-75-5) → 2,5-Dihydro-3,4-bis(methanesulfonylthiomethyl)-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxyl radical (229621-21-0)

Guidance literature:

Multi-step reaction with 7 steps

1: 1.) KOH, 2.) KMnO₄, MgSO₄ / 1.) MeOH, 0 deg C, 15 min, 2.) MeOH, H₂O, 0 deg C, 2 h

2: 80 percent / NaBH₄ / ethanol / 0.5 h / Ambient temperature

3: Et₃N / CH₂Cl₂ / 1 h / Ambient temperature

4: NaI / tetrahydrofuran / 48 h / Heating

5: 82 percent / NaOH, H₂O / ethanol / 0.5 h / 78 °C

6: 1.) HCl, 2.) Br₂ / 1.) EtOH, 78 deg C, 30 min, 2.) CHCl₃, 61 deg C, 30 min

7: 58 percent / ethanol; CH₂Cl₂ / 0.5 h / Heating

With hydrogenchloride; potassium hydroxide; sodium hydroxide; sodium tetrahydroborate; potassium permanganate; water; bromine; magnesium sulfate; triethylamine; sodium iodide; In tetrahydrofuran; ethanol; dichloromethane;

DOI:10.1055/s-1999-3502

Reference yield:

3,4-Bis(methylene)-2,2,5,5-tetramethylpyrrolidin-1-yloxyl radical (60129-82-0) → 2,5-Dihydro-3,4-bis(methanesulfonylthiomethyl)-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxyl radical (229621-21-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) HCl, 2.) Br₂ / 1.) EtOH, 78 deg C, 30 min, 2.) CHCl₃, 61 deg C, 30 min

2: 58 percent / ethanol; CH₂Cl₂ / 0.5 h / Heating

With hydrogenchloride; bromine; In ethanol; dichloromethane;

DOI:10.1055/s-1999-3502

upstream raw materials:

sodium methanethiosulfonate

3,4-Bis(dibromomethyl)-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-1-yloxyl radical

trans-3-methoxycarbonyl-2,2,5,5-tetramethyl-4-nitromethylpyrrolidin-1-oxyl

3,4-Bis(methylene)-2,2,5,5-tetramethylpyrrolidin-1-yloxyl radical

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