Dicethiamine hydrochloride
TL;DR: Dicethiamine hydrochloride (CAS 616-96-6) is a chemical compound with molecular formula C18H27ClN4O6S and molecular weight 462.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate;hydrochloride
Also Known As: Dicethiamine hydrochloride
| Molecular Formula | C18H27ClN4O6S |
|---|---|
| Molecular Weight | 462.13 g/mol |
| LogP | 3.43 |
| Topological Polar Surface Area | 159.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 13 |
| Exact Mass | 462.13397 |
| Heavy Atoms | 30 |
| Complexity | 589.0 |
Chemical Identifiers
| CAS Number | 616-96-6 |
|---|---|
| SMILES | CCOC(=O)OCCC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)SC(=O)OCC.Cl |
| InChIKey | LIOJHMDIELWKFZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Dicethiamine hydrochloride (CAS 616-96-6), with molecular formula C18H27ClN4O6S and molecular weight 462.13 g/mol. IUPAC: ethyl [2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-ethoxycarbonyloxypent-2-en-3-yl]sulfanylformate;hydrochloride.
Chemical Property Profile of Dicethiamine hydrochloride
Property Insights of Dicethiamine hydrochloride
The XLogP value of 3.43 indicates that Dicethiamine hydrochloride is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 159.0 Ų indicates high polarity, suggesting Dicethiamine hydrochloride may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Dicethiamine hydrochloride has 2 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Dicethiamine hydrochloride?
The CAS number of Dicethiamine hydrochloride is 616-96-6.
What is the molecular formula of Dicethiamine hydrochloride?
The molecular formula of Dicethiamine hydrochloride is C18H27ClN4O6S.
What is the molecular weight of Dicethiamine hydrochloride?
The molecular weight of Dicethiamine hydrochloride is 462.13 g/mol.
Where can I buy Dicethiamine hydrochloride?
You can request a quote for Dicethiamine hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dicethiamine hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Dicethiamine hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.