Bisbentiamine disulfide

Base Information

• Chemical Name: Bisbentiamine disulfide
• CAS No.: 2667-89-2
• Molecular Formula: C38H42N8O6S2
• Molecular Weight: 770.933
• European Community (EC) Number: 220-206-6
• ChEMBL ID: CHEMBL2105814
• NCI Thesaurus Code: C81630
• Mol file: 2667-89-2.mol

Synonyms:bisbentiamine

Chemical Property of Bisbentiamine disulfide

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 140-145 °C
• Refractive Index: 1.654
• Boiling Point: 987.438 °C at 760 mmHg
• PKA: 5.82±0.10(Predicted)
• Flash Point: 550.982 °C
• PSA: 247.42000
• Density: 1.331 g/cm³
• LogP: 8.43760
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO, Methanol (Slightly)
• XLogP3: 4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 19
• Exact Mass: 770.26687344
• Heavy Atom Count: 54
• Complexity: 1200

Purity/Quality:

99.9% ^*data from raw suppliers

Bisbentiamine ^*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(CCOC(=O)C2=CC=CC=C2)SSC(=C(C)N(CC3=CN=C(N=C3N)C)C=O)CCOC(=O)C4=CC=CC=C4)C
• Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)/C)C=O
• Uses: Bisbentiamine (CAS# 2667-89-2) is a derivative of vitamin B1, and has shown to react with sarcoplasmic proteins in vivo.

Technology Process of Bisbentiamine disulfide

There total 3 articles about Bisbentiamine disulfide 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:

→ O-benzoylthiamine disulfide (2667-89-2)

Guidance literature:

Thiamindisulfid-O-benzoylester, Peressigsaeure in wss. H2SO4;

DOI:10.1246/bcsj.42.2566

Reference yield:

→ N,N'-bis-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-N,N'-[2,5-bis-(2-benzoyloxy-ethyl)-1,6-dimethyl-3,4-dithia-hexa-1,5-diene-1,6-diyl]-bis-formamide (2667-89-2)

Guidance literature:

d. Monosulfoxid v. O-Benzoyl-thiamindisulfid in 80percentig. wss. A. b. Siedetemp. ;

Reference yield:

→ N,N'-bis-(4-amino-2-methyl-pyrimidin-5-ylmethyl)-N,N'-[2,5-bis-(2-benzoyloxy-ethyl)-1,6-dimethyl-3,4-dithia-hexa-1,5-diene-1,6-diyl]-bis-formamide (2667-89-2)

Guidance literature:

Thiamin, Acylverb.;

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