Melisimplexin
TL;DR: Melisimplexin (CAS 479-77-6) is a chemical compound with molecular formula C20H18O8 and molecular weight 386.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxychromen-4-one
Also Known As: Melisimplexin, 3,5,6,7-Tetramethoxy-3',4'-methylenedioxyflavone, NCI60_027969, 3,6,7-Tetramethoxy-3',4'-methylenedioxyflavone, 3,5,6,7-Tetramethoxy-3 ,4 -methylenedioxyflavone
| Molecular Formula | C20H18O8 |
|---|---|
| Molecular Weight | 386.10 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 81.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 386.10016 |
| Heavy Atoms | 28 |
| Complexity | 619.0 |
Chemical Identifiers
| CAS Number | 479-77-6 |
|---|---|
| SMILES | COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC)C3=CC4=C(C=C3)OCO4)OC)OC |
| InChIKey | ATKXYPOHHYVHEQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Melisimplexin (CAS 479-77-6), with molecular formula C20H18O8 and molecular weight 386.10 g/mol. IUPAC: 2-(1,3-benzodioxol-5-yl)-3,5,6,7-tetramethoxychromen-4-one.
Chemical Property Profile of Melisimplexin
Property Insights of Melisimplexin
The XLogP value of 3.1 indicates that Melisimplexin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 81.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Melisimplexin. Following Lipinski's Rule of Five, Melisimplexin has 0 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 Melisimplexin?
The CAS number of Melisimplexin is 479-77-6.
What is the molecular formula of Melisimplexin?
The molecular formula of Melisimplexin is C20H18O8.
What is the molecular weight of Melisimplexin?
The molecular weight of Melisimplexin is 386.10 g/mol.
Where can I buy Melisimplexin?
You can request a quote for Melisimplexin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Melisimplexin?
Yes, KEHONG BIO provides custom synthesis services for Melisimplexin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.