Monophosphothiamine
TL;DR: Monophosphothiamine (CAS 532-40-1) is a chemical compound with molecular formula C12H18ClN4O4PS and molecular weight 380.05 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 dihydrogen phosphate chloride
Also Known As: Monophosphothiamine, Monofosfotiamina, thiamine monophosphate, Phosphothiaminum, Thiamine monophosphate chloride
| Molecular Formula | C12H18ClN4O4PS |
|---|---|
| Molecular Weight | 380.05 g/mol |
| LogP | -2.27 |
| Topological Polar Surface Area | 151.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 380.0475 |
| Heavy Atoms | 23 |
| Complexity | 413.0 |
Chemical Identifiers
| CAS Number | 532-40-1 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-] |
| InChIKey | GUGWNSHJDUEHNJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Monophosphothiamine (CAS 532-40-1), with molecular formula C12H18ClN4O4PS and molecular weight 380.05 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate chloride.
Chemical Property Profile of Monophosphothiamine
Property Insights of Monophosphothiamine
The XLogP value of -2.27 indicates that Monophosphothiamine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 151.0 Ų indicates high polarity, suggesting Monophosphothiamine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Monophosphothiamine has 3 hydrogen bond donor(s) and 9 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 Monophosphothiamine?
The CAS number of Monophosphothiamine is 532-40-1.
What is the molecular formula of Monophosphothiamine?
The molecular formula of Monophosphothiamine is C12H18ClN4O4PS.
What is the molecular weight of Monophosphothiamine?
The molecular weight of Monophosphothiamine is 380.05 g/mol.
Where can I buy Monophosphothiamine?
You can request a quote for Monophosphothiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Monophosphothiamine?
Yes, KEHONG BIO provides custom synthesis services for Monophosphothiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.