Ovothiol C

Base Information

• Chemical Name: Ovothiol C
• CAS No.: 105496-34-2
• Molecular Formula: C₉H₁₅N₃O₂S
• Molecular Weight: 229.303
• DSSTox Substance ID: DTXSID40909563
• Nikkaji Number: J667.823H
• Wikidata: Q27156251
• Mol file: 105496-34-2.mol

Synonyms:1-methyl-alpha(N), alpha(N)-dimethyl-4-thiohistidine;ovothiol;ovothiol C

Chemical Property of Ovothiol C

Chemical Property:

• Vapor Pressure: 5.4E-09mmHg at 25°C
• Boiling Point: 453°Cat760mmHg
• Flash Point: 227.7°C
• Density: 1.3g/cm³
• XLogP3: -1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 229.08849790
• Heavy Atom Count: 15
• Complexity: 237

Purity/Quality:

98%,99%, ^*data from raw suppliers

OVOTHIOL C 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC(=C1CC(C(=O)O)N(C)C)S
• Isomeric SMILES: CN1C=NC(=C1C[C@@H](C(=O)O)N(C)C)S

Technology Process of Ovothiol C

There total 1 articles about Ovothiol C 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:

(S)-(4-methoxyphenyl)methyl-L-ovothiol C (110117-74-3) → L-ovothiol C (105496-34-2)

Guidance literature:

With hydrogen sulfide; mercury(II) trifluoroacetate; trifluoroacetic acid; Multistep reaction; 1.) anisole, -5 deg C, 1 h, 2.) water, 0.6 h;

DOI:10.1021/jo00280a022

upstream raw materials:

(S)-(4-methoxyphenyl)methyl-L-ovothiol C

Refernces

Total Synthesis of Marine Mercaptohistidines: Ovothiols A, B, and C

10.1021/jo00280a022

The study details the synthesis methods of ovothiols A, B, and C, including their optically active and racemic forms. The purpose of the research was to resolve structural issues that arose during the assignment of structures to ovothiols and to produce sufficient quantities for evaluating their antioxidant activities, which was not easily achievable with the original synthesis methods. Consequently, the authors developed a synthesis method for racemic ovothiols applicable to all family members and suitable for gram-scale preparation. During the synthesis process, various approaches to introduce the mercaptan function were attempted but faced difficulties. Success was ultimately achieved by synthesizing the imidazole ring with the mercaptan already in place.

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