Melisimplin
TL;DR: Melisimplin (CAS 485-53-0) is a chemical compound with molecular formula C19H16O8 and molecular weight 372.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Also Known As: Melisimplin, NCI60_027968, 5-Hydroxy-3,6,7-trimethoxy-3',4'-(methylenedioxy)flavone, 5-Hydroxy-3,6,7-trimethoxy-3',4'-methylenedioxyflavone, 5-Hydroxy-3,7-trimethoxy-3',4'-methylenedioxyflavone
| Molecular Formula | C19H16O8 |
|---|---|
| Molecular Weight | 372.08 g/mol |
| LogP | 2.9201 |
| Topological Polar Surface Area | 96.59 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 372.0845 |
| Heavy Atoms | 27 |
| Complexity | 1099.2855 |
Chemical Identifiers
| CAS Number | 485-53-0 |
|---|---|
| SMILES | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)O)OC |
Product Overview
Melisimplin (CAS 485-53-0), with molecular formula C19H16O8 and molecular weight 372.08 g/mol. IUPAC: 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,6,7-trimethoxychromen-4-one.
Chemical Property Profile of Melisimplin
Property Insights of Melisimplin
The XLogP value of 2.9201 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Melisimplin. The TPSA of 96.59 Ų falls within the moderate polarity range, balancing permeability and solubility for Melisimplin. Following Lipinski's Rule of Five, Melisimplin has 1 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 Melisimplin?
The CAS number of Melisimplin is 485-53-0.
What is the molecular formula of Melisimplin?
The molecular formula of Melisimplin is C19H16O8.
What is the molecular weight of Melisimplin?
The molecular weight of Melisimplin is 372.08 g/mol.
Where can I buy Melisimplin?
You can request a quote for Melisimplin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Melisimplin?
Yes, KEHONG BIO provides custom synthesis services for Melisimplin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.