Biotin sulfone

Base Information

• Chemical Name: Biotin sulfone
• CAS No.: 40720-05-6
• Molecular Formula: C10H16N2O5S
• Molecular Weight: 276.313
• UNII: 22451MYQ9X
• DSSTox Substance ID: DTXSID301124523
• Nikkaji Number: J2.454.302A
• Wikidata: Q27144407
• Metabolomics Workbench ID: 38553
• Mol file: 40720-05-6.mol

Synonyms:5-((3aS,4S,6aR)-5,5-dioxido-2-oxohexahydro-1H-thieno(3,4-d)imidazol-4-yl)pentanoic acid;biotin sulfone

Chemical Property of Biotin sulfone

Chemical Property:

• Vapor Pressure: 7.42E-22mmHg at 25°C
• Melting Point: >230°C (dec.)
• Boiling Point: 706.7°Cat760mmHg
• Flash Point: 381.2°C
• PSA: 120.95000
• Density: 1.382g/cm³
• LogP: 1.21680
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Aqueous base (Slightly), DMSO (Slightly, Heated)
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 276.07799279
• Heavy Atom Count: 18
• Complexity: 455

Purity/Quality:

97% ^*data from raw suppliers

5-[(3ALPHAS,4S,6ALPHAR)-5,5-DIOXIDO-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2C(C(S1(=O)=O)CCCCC(=O)O)NC(=O)N2
• Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1(=O)=O)CCCCC(=O)O)NC(=O)N2
• Uses: Biotin Sulfone, is derivative of Biotin (B389040), which is a growth factor present in minute amounts in every living cell, and plays an indispensable role in numerous naturally occurring carboxylation reactions.

Technology Process of Biotin sulfone

There total 4 articles about Biotin sulfone 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: 89.0%

biotin (58-85-5,22879-79-4) → (d)-biotin sulfone (40720-05-6)

Guidance literature:

With dihydrogen peroxide; acetic acid; In water; at 20 ℃; for 72h;

DOI:10.1021/jacs.9b07632

Reference yield:

5-((3aS)-2,5,5-trioxo-(3ar,6ac)-hexahydro-5λ6-thieno[3,4-d]imidazol-4t-yl)-valeric acid methyl ester (24608-30-8) → (d)-biotin sulfone (40720-05-6)

Guidance literature:

With water; sodium hydroxide; In methanol;

Reference yield:

biotin methyl ester (608-16-2) → (d)-biotin sulfone (40720-05-6)

Guidance literature:

With potassium permanganate; sodium carbonate;

upstream raw materials:

biotin methyl ester

biotin

5-((3aS)-2,5,5-trioxo-(3ar,6ac)-hexahydro-5λ⁶-thieno[3,4-d]imidazol-4t-yl)-valeric acid methyl ester

Downstream raw materials:

5-((3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoic acid

5-(1,3-dibenzyl-2,5,5-trioxo-octahydro-5λ⁶-thieno[3,4-d]imidazol-6-yl)pentanoic acid benzyl ester

1,3-dibenzyl-6-(5-hydroxy-pentyl)-5,5-dioxo-hexahydro-5λ⁶-thieno[3,4-d]imidazol-2-one