Octotiamina

Base Information

• Chemical Name: Octotiamina
• CAS No.: 137-86-0
• Deprecated CAS: 139369-65-6
• Molecular Formula: C₂₃H₃₆N₄O₅S₃
• Molecular Weight: 544.761
• UNII: UN1Q7096GA
• NCI Thesaurus Code: C170239
• ChEMBL ID: CHEMBL2105140
• Mol file: 137-86-0.mol

Synonyms:octotiamine

Chemical Property of Octotiamina

Chemical Property:

• Vapor Pressure: 7.03E-22mmHg at 25°C
• Melting Point: 106-109°
• Refractive Index: 1.5960 (estimate)
• Boiling Point: 722°Cat760mmHg
• Flash Point: 390.5°C
• PSA: 211.61000
• Density: 1.268g/cm³
• LogP: 5.30980
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 18
• Exact Mass: 544.18478378
• Heavy Atom Count: 35
• Complexity: 698

Purity/Quality:

99% ^*data from raw suppliers

Octotiamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCCC(CCCCC(=O)OC)SC(=O)C)C
• Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SSCCC(CCCCC(=O)OC)SC(=O)C)/C
• Uses: Octotiamine is a derivative of Vitamin B1, and is an inhibitor of 11β-hydroxysteroid dehydrogenase.

Technology Process of Octotiamina

There total 1 articles about Octotiamina 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:

→ octotiamine (137-86-0)

Guidance literature:

Methyl-8-brom-6-acetyl-thiooctanoat mit 1.) Na2S2O3/EtOH, reflux; 2.) Thiamin;