硫胺素膦烟酸酯
TL;DR: 硫胺素膦烟酸酯 (CAS 17176-44-2) is a chemical compound with molecular formula C18H22N5O6PS and molecular weight 467.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
硫胺素膦烟酸酯
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate
Also Known As: THIAMINE PHOSPHONICOTINATE, Thiamine (salt), nicotinate phosphate (1:1:1) (salt), 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate; pyridine-3-carboxylate, 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium pyridine-3-carboxylate, Thiazolium, 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methyl-, 3-pyridinecarboxylate (salt), phosphate (1:1) (salt)
| Molecular Formula | C18H22N5O6PS |
|---|---|
| Molecular Weight | 467.10 g/mol |
| LogP | 0.17 |
| Topological Polar Surface Area | 204.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 6 |
| Exact Mass | 467.10284 |
| Heavy Atoms | 31 |
| Complexity | 521.0 |
Chemical Identifiers
| CAS Number | 17176-44-2 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.C1=CC(=CN=C1)C(=O)[O-] |
| InChIKey | RRGROXFLJUPTMK-UHFFFAOYSA-N |
Product Overview
硫胺素膦烟酸酯 (CAS 17176-44-2), with molecular formula C18H22N5O6PS and molecular weight 467.10 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;pyridine-3-carboxylate.
Chemical Property Profile of 硫胺素膦烟酸酯
Property Insights of 硫胺素膦烟酸酯
The XLogP value of 0.17 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 硫胺素膦烟酸酯. The TPSA of 204.0 Ų indicates high polarity, suggesting 硫胺素膦烟酸酯 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 硫胺素膦烟酸酯 has 3 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 硫胺素膦烟酸酯?
The CAS number of 硫胺素膦烟酸酯 is 17176-44-2.
What is the molecular formula of 硫胺素膦烟酸酯?
The molecular formula of 硫胺素膦烟酸酯 is C18H22N5O6PS.
What is the molecular weight of 硫胺素膦烟酸酯?
The molecular weight of 硫胺素膦烟酸酯 is 467.10 g/mol.
Where can I buy 硫胺素膦烟酸酯?
You can request a quote for 硫胺素膦烟酸酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 硫胺素膦烟酸酯?
Yes, KEHONG BIO provides custom synthesis services for 硫胺素膦烟酸酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.