Bisbutythiamin
TL;DR: Bisbutythiamin (CAS 54690-41-4) is a chemical compound with molecular formula C32H46N8O6S and molecular weight 670.33 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-butanoyloxypent-2-en-3-yl]sulfanylpent-3-enyl] butanoate
Also Known As: Bisbutythiamin, Bisbutitiamine, Bisbutyl thiamine, Thiazolium, 3-((4-(dibutylamino)-2-methyl-5-pyrimidinyl)methyl)-5-(2-hydroxyethyl)-4-methyl-, chloride, [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-butanoyloxypent-2-en-3-yl]sulfanylpent-3-enyl] butanoate
| Molecular Formula | C32H46N8O6S |
|---|---|
| Molecular Weight | 670.33 g/mol |
| LogP | 4.32784 |
| Topological Polar Surface Area | 196.82 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 20 |
| Exact Mass | 670.3261 |
| Heavy Atoms | 47 |
| Complexity | 1357.5629 |
Chemical Identifiers
| CAS Number | 54690-41-4 |
|---|---|
| SMILES | CCCC(=O)OCC/C(=C(/C)\N(CC1=CN=C(N=C1N)C)C=O)/S/C(=C(/C)\N(CC2=CN=C(N=C2N)C)C=O)/CCOC(=O)CCC |
Product Overview
Bisbutythiamin (CAS 54690-41-4), with molecular formula C32H46N8O6S and molecular weight 670.33 g/mol. IUPAC: [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-butanoyloxypent-2-en-3-yl]sulfanylpent-3-enyl] butanoate.
Chemical Property Profile of Bisbutythiamin
Property Insights of Bisbutythiamin
The XLogP value of 4.32784 indicates that Bisbutythiamin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 196.82 Ų indicates high polarity, suggesting Bisbutythiamin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bisbutythiamin has 2 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bisbutythiamin?
The CAS number of Bisbutythiamin is 54690-41-4.
What is the molecular formula of Bisbutythiamin?
The molecular formula of Bisbutythiamin is C32H46N8O6S.
What is the molecular weight of Bisbutythiamin?
The molecular weight of Bisbutythiamin is 670.33 g/mol.
Where can I buy Bisbutythiamin?
You can request a quote for Bisbutythiamin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bisbutythiamin?
Yes, KEHONG BIO provides custom synthesis services for Bisbutythiamin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.