Acetylthiamine
TL;DR: Acetylthiamine (CAS 1037-29-2) is a chemical compound with molecular formula C14H19ClN4O2S and molecular weight 342.09 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 acetate chloride
Also Known As: Acetylthiamine, Thiamine acetate ester, O-acetyl-thiamin,chloride, 5-(2-Acetoxyethyl)-3-((4-amino-2-methylpyrimidin-5-yl)methyl)-4-methylthiazol-3-ium chloride, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl acetate;chloride
| Molecular Formula | C14H19ClN4O2S |
|---|---|
| Molecular Weight | 342.09 g/mol |
| LogP | -1.81746 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 342.09174 |
| Heavy Atoms | 22 |
| Complexity | 358.0 |
Chemical Identifiers
| CAS Number | 1037-29-2 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)C.[Cl-] |
| InChIKey | MMSHYYQFAKJDON-UHFFFAOYSA-M |
Product Overview
Acetylthiamine (CAS 1037-29-2), with molecular formula C14H19ClN4O2S and molecular weight 342.09 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl acetate chloride.
Chemical Property Profile of Acetylthiamine
Property Insights of Acetylthiamine
The XLogP value of -1.81746 indicates that Acetylthiamine 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 Acetylthiamine. Following Lipinski's Rule of Five, Acetylthiamine 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 Acetylthiamine?
The CAS number of Acetylthiamine is 1037-29-2.
What is the molecular formula of Acetylthiamine?
The molecular formula of Acetylthiamine is C14H19ClN4O2S.
What is the molecular weight of Acetylthiamine?
The molecular weight of Acetylthiamine is 342.09 g/mol.
Where can I buy Acetylthiamine?
You can request a quote for Acetylthiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetylthiamine?
Yes, KEHONG BIO provides custom synthesis services for Acetylthiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.