S-(beta-propiophenone)thiamine
TL;DR: S-(beta-propiophenone)thiamine (CAS 28568-54-9) is a chemical compound with molecular formula C21H27ClN4O3S and molecular weight 450.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(3-oxo-3-phenylpropyl)sulfanylpent-2-en-2-yl]formamide;hydrochloride
Also Known As: S-(beta-Propiophenone)thiamine, MB 1, N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-N-(4-hydroxy-1-methyl-2-((3-oxo-3-phenylpropyl)thio)-1-butenyl)formamide, monohydrochloride, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(3-oxo-3-phenylpropyl)sulfanylpent-2-en-2-yl]formamide;hydrochloride, N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(3-oxo-3-phenylpropyl)sulfanylpent-2-en-2-yl]formamide hydrochloride
| Molecular Formula | C21H27ClN4O3S |
|---|---|
| Molecular Weight | 450.15 g/mol |
| LogP | 3.36752 |
| Topological Polar Surface Area | 109.41 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 11 |
| Exact Mass | 450.14923 |
| Heavy Atoms | 30 |
| Complexity | 877.8101 |
Chemical Identifiers
| CAS Number | 28568-54-9 |
|---|---|
| SMILES | CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\SCCC(=O)C2=CC=CC=C2)/C.Cl |
Product Overview
S-(beta-propiophenone)thiamine (CAS 28568-54-9), with molecular formula C21H27ClN4O3S and molecular weight 450.15 g/mol. IUPAC: N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-(3-oxo-3-phenylpropyl)sulfanylpent-2-en-2-yl]formamide;hydrochloride.
Chemical Property Profile of S-(beta-propiophenone)thiamine
Property Insights of S-(beta-propiophenone)thiamine
The XLogP value of 3.36752 indicates that S-(beta-propiophenone)thiamine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 109.41 Ų falls within the moderate polarity range, balancing permeability and solubility for S-(beta-propiophenone)thiamine. Following Lipinski's Rule of Five, S-(beta-propiophenone)thiamine has 2 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 S-(beta-propiophenone)thiamine?
The CAS number of S-(beta-propiophenone)thiamine is 28568-54-9.
What is the molecular formula of S-(beta-propiophenone)thiamine?
The molecular formula of S-(beta-propiophenone)thiamine is C21H27ClN4O3S.
What is the molecular weight of S-(beta-propiophenone)thiamine?
The molecular weight of S-(beta-propiophenone)thiamine is 450.15 g/mol.
Where can I buy S-(beta-propiophenone)thiamine?
You can request a quote for S-(beta-propiophenone)thiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-(beta-propiophenone)thiamine?
Yes, KEHONG BIO provides custom synthesis services for S-(beta-propiophenone)thiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.