羟基硫胺素
TL;DR: 羟基硫胺素 (CAS 582-36-5) is a chemical compound with molecular formula C12H16ClN3O2S and molecular weight 301.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
羟基硫胺素
5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one chloride
Also Known As: Hydroxythiamine, Oxythiamine chloride, OXYTHIAMINE, Oxythiamin, 4-Hydroxythiamine
| Molecular Formula | C12H16ClN3O2S |
|---|---|
| Molecular Weight | 301.07 g/mol |
| LogP | -2.68 |
| Topological Polar Surface Area | 93.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 301.0652 |
| Heavy Atoms | 19 |
| Complexity | 395.0 |
Chemical Identifiers
| CAS Number | 582-36-5 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCO.[Cl-] |
| InChIKey | RNUAEUWXRHCGKX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
羟基硫胺素 (CAS 582-36-5), with molecular formula C12H16ClN3O2S and molecular weight 301.07 g/mol. IUPAC: 5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methyl-1H-pyrimidin-6-one chloride.
Chemical Property Profile of 羟基硫胺素
Property Insights of 羟基硫胺素
The XLogP value of -2.68 indicates that 羟基硫胺素 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 93.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 羟基硫胺素. Following Lipinski's Rule of Five, 羟基硫胺素 has 2 hydrogen bond donor(s) and 5 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 羟基硫胺素?
The CAS number of 羟基硫胺素 is 582-36-5.
What is the molecular formula of 羟基硫胺素?
The molecular formula of 羟基硫胺素 is C12H16ClN3O2S.
What is the molecular weight of 羟基硫胺素?
The molecular weight of 羟基硫胺素 is 301.07 g/mol.
Where can I buy 羟基硫胺素?
You can request a quote for 羟基硫胺素 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 羟基硫胺素?
Yes, KEHONG BIO provides custom synthesis services for 羟基硫胺素 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.