ML221 Analog
TL;DR: ML221 Analog (CAS 877636-49-2) is a chemical compound with molecular formula C19H15N3O6S and molecular weight 413.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate
Also Known As: ML221 Analog, [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate, 4-methyl-3-nitrobenzoic acid [6-[[(4-methyl-2-pyrimidinyl)thio]methyl]-4-oxo-3-pyranyl] ester, 6-{[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-4-oxo-4H-pyran-3-yl 4-methyl-3-nitrobenzoate, 6-(((4-methylpyrimidin-2-yl)thio)methyl)-4-oxo-4H-pyran-3-yl 4-methyl-3-nitrobenzoate
| Molecular Formula | C19H15N3O6S |
|---|---|
| Molecular Weight | 413.07 g/mol |
| LogP | 3.46634 |
| Topological Polar Surface Area | 125.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 413.06815 |
| Heavy Atoms | 29 |
| Complexity | 1144.7836 |
Chemical Identifiers
| CAS Number | 877636-49-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NC=CC(=N3)C)[N+](=O)[O-] |
Product Overview
ML221 Analog (CAS 877636-49-2), with molecular formula C19H15N3O6S and molecular weight 413.07 g/mol. IUPAC: [6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-methyl-3-nitrobenzoate.
Chemical Property Profile of ML221 Analog
Property Insights of ML221 Analog
The XLogP value of 3.46634 indicates that ML221 Analog is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 125.43 Ų falls within the moderate polarity range, balancing permeability and solubility for ML221 Analog. Following Lipinski's Rule of Five, ML221 Analog has 0 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 ML221 Analog?
The CAS number of ML221 Analog is 877636-49-2.
What is the molecular formula of ML221 Analog?
The molecular formula of ML221 Analog is C19H15N3O6S.
What is the molecular weight of ML221 Analog?
The molecular weight of ML221 Analog is 413.07 g/mol.
Where can I buy ML221 Analog?
You can request a quote for ML221 Analog directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ML221 Analog?
Yes, KEHONG BIO provides custom synthesis services for ML221 Analog and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.