AO-081/40905578
TL;DR: AO-081/40905578 (CAS 496961-06-9) is a chemical compound with molecular formula C20H17N3O4S and molecular weight 395.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one
Also Known As: AO-081/40905578, (5E)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione, (5E)-5-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-(3-methylphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, (5Z)-5-[(1,3-benzodioxol-5-ylmethylamino)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione, (5Z)-5-{[(1,3-benzodioxol-5-ylmethyl)amino]methylidene}-1-(3-methylphenyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
| Molecular Formula | C20H17N3O4S |
|---|---|
| Molecular Weight | 395.09 g/mol |
| LogP | 3.25691 |
| Topological Polar Surface Area | 88.84 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 395.09396 |
| Heavy Atoms | 28 |
| Complexity | 1196.7856 |
Chemical Identifiers
| CAS Number | 496961-06-9 |
|---|---|
| SMILES | CC1=CC(=CC=C1)N2C(=C(C(=O)NC2=S)C=NCC3=CC4=C(C=C3)OCO4)O |
Product Overview
AO-081/40905578 (CAS 496961-06-9), with molecular formula C20H17N3O4S and molecular weight 395.09 g/mol. IUPAC: 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(3-methylphenyl)-2-sulfanylidenepyrimidin-4-one.
Chemical Property Profile of AO-081/40905578
Property Insights of AO-081/40905578
The XLogP value of 3.25691 indicates that AO-081/40905578 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.84 Ų falls within the moderate polarity range, balancing permeability and solubility for AO-081/40905578. Following Lipinski's Rule of Five, AO-081/40905578 has 2 hydrogen bond donor(s) and 6 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 AO-081/40905578?
The CAS number of AO-081/40905578 is 496961-06-9.
What is the molecular formula of AO-081/40905578?
The molecular formula of AO-081/40905578 is C20H17N3O4S.
What is the molecular weight of AO-081/40905578?
The molecular weight of AO-081/40905578 is 395.09 g/mol.
Where can I buy AO-081/40905578?
You can request a quote for AO-081/40905578 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for AO-081/40905578?
Yes, KEHONG BIO provides custom synthesis services for AO-081/40905578 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.