O-Benzoylthiamine
TL;DR: O-Benzoylthiamine (CAS 1948-58-9) is a chemical compound with molecular formula C19H21ClN4O2S and molecular weight 404.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl benzoate chloride
Also Known As: O-Benzoylthiamine, BENZOYLTHIAMINE, O-, Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-5-(2-(benzoyloxy)ethyl)-4-methyl-, chloride, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl benzoate;chloride, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl benzoate chloride
| Molecular Formula | C19H21ClN4O2S |
|---|---|
| Molecular Weight | 404.11 g/mol |
| LogP | -0.52356 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 404.10736 |
| Heavy Atoms | 27 |
| Complexity | 461.0 |
Chemical Identifiers
| CAS Number | 1948-58-9 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)C3=CC=CC=C3.[Cl-] |
| InChIKey | SANDDEZKGWNINE-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
O-Benzoylthiamine (CAS 1948-58-9), with molecular formula C19H21ClN4O2S and molecular weight 404.11 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl benzoate chloride.
Chemical Property Profile of O-Benzoylthiamine
Property Insights of O-Benzoylthiamine
The XLogP value of -0.52356 indicates that O-Benzoylthiamine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for O-Benzoylthiamine. Following Lipinski's Rule of Five, O-Benzoylthiamine has 1 hydrogen bond donor(s) and 7 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 O-Benzoylthiamine?
The CAS number of O-Benzoylthiamine is 1948-58-9.
What is the molecular formula of O-Benzoylthiamine?
The molecular formula of O-Benzoylthiamine is C19H21ClN4O2S.
What is the molecular weight of O-Benzoylthiamine?
The molecular weight of O-Benzoylthiamine is 404.11 g/mol.
Where can I buy O-Benzoylthiamine?
You can request a quote for O-Benzoylthiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for O-Benzoylthiamine?
Yes, KEHONG BIO provides custom synthesis services for O-Benzoylthiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.