Thiamine, nicotinate (ester), monohydrochloride
TL;DR: Thiamine, nicotinate (ester), monohydrochloride (CAS 21946-31-6) is a chemical compound with molecular formula C18H21Cl2N5O2S and molecular weight 441.08 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 pyridine-3-carboxylate;chloride;hydrochloride
Also Known As: Thiamine, nicotinate (ester), monohydrochloride, Thiamine,nicotinate ,monohydrochloride, <2-Dimethylaminoaethyl>4.4'-dimethyl-benzhydryl>-aether, 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-{2-[(pyridin-3-ylcarbonyl)oxy]ethyl}-1,3-thiazol-3-ium chloride hydrochloride(1:1:1), 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl pyridine-3-carboxylate chloride hydrochloride
| Molecular Formula | C18H21Cl2N5O2S |
|---|---|
| Molecular Weight | 441.08 g/mol |
| LogP | -0.71 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 441.0793 |
| Heavy Atoms | 28 |
| Complexity | 469.0 |
Chemical Identifiers
| CAS Number | 21946-31-6 |
|---|---|
| SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOC(=O)C3=CN=CC=C3.Cl.[Cl-] |
| InChIKey | HZBCZAVRFMDFMT-UHFFFAOYSA-M |
Product Overview
Thiamine, nicotinate (ester), monohydrochloride (CAS 21946-31-6), with molecular formula C18H21Cl2N5O2S and molecular weight 441.08 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl pyridine-3-carboxylate;chloride;hydrochloride.
Chemical Property Profile of Thiamine, nicotinate (ester), monohydrochloride
Property Insights of Thiamine, nicotinate (ester), monohydrochloride
The XLogP value of -0.71 indicates that Thiamine, nicotinate (ester), monohydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Thiamine, nicotinate (ester), monohydrochloride. Following Lipinski's Rule of Five, Thiamine, nicotinate (ester), monohydrochloride has 2 hydrogen bond donor(s) and 8 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 Thiamine, nicotinate (ester), monohydrochloride?
The CAS number of Thiamine, nicotinate (ester), monohydrochloride is 21946-31-6.
What is the molecular formula of Thiamine, nicotinate (ester), monohydrochloride?
The molecular formula of Thiamine, nicotinate (ester), monohydrochloride is C18H21Cl2N5O2S.
What is the molecular weight of Thiamine, nicotinate (ester), monohydrochloride?
The molecular weight of Thiamine, nicotinate (ester), monohydrochloride is 441.08 g/mol.
Where can I buy Thiamine, nicotinate (ester), monohydrochloride?
You can request a quote for Thiamine, nicotinate (ester), monohydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiamine, nicotinate (ester), monohydrochloride?
Yes, KEHONG BIO provides custom synthesis services for Thiamine, nicotinate (ester), monohydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.