XB 596
TL;DR: XB 596 (CAS 187235-56-9) is a chemical compound with molecular formula C32H29N5O11S and molecular weight 691.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
XB 596
methanesulfonic acid;5-nitro-2-[4-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butyl]benzo[de]isoquinoline-1,3-dione
Also Known As: XB 596, XB596, 1H-Benze(de)isoquinoline-1,3(2H)-dione, 2-(3-((4-(5-nitro-1,3-dioxo-1H-benz(de)isoquinolin-2(3H)-yl)butyl)amino)propyl)-5-nitro-, monomethanesulfonate, 2-(3-((4-(5-Nitro-1,3-dioxo-1H-benz(de)isoquinolin-2(3H)-yl)butyl)amino)propyl)-5-nitro-1H-benze(de)isoquinoline-1,3(2H)-dione monomethanesulfonate, 4-(3-(3-Nitronaphthalene-1,8-dicarboximido)propylamino)-1-(3-nitronaphthalene-1,8-dicarboximido)butane hydromethanesulfonate
| Molecular Formula | C32H29N5O11S |
|---|---|
| Molecular Weight | 691.16 g/mol |
| LogP | 3.9655 |
| Topological Polar Surface Area | 241.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 691.15845 |
| Heavy Atoms | 49 |
| Complexity | 1280.0 |
Chemical Identifiers
| CAS Number | 187235-56-9 |
|---|---|
| SMILES | CS(=O)(=O)O.C1=CC2=CC(=CC3=C2C(=C1)C(=O)N(C3=O)CCCCNCCCN4C(=O)C5=CC=CC6=CC(=CC(=C65)C4=O)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | RASVFEKZOSGUBR-UHFFFAOYSA-N |
Product Overview
XB 596 (CAS 187235-56-9), with molecular formula C32H29N5O11S and molecular weight 691.16 g/mol. IUPAC: methanesulfonic acid;5-nitro-2-[4-[3-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butyl]benzo[de]isoquinoline-1,3-dione.
Chemical Property Profile of XB 596
Property Insights of XB 596
The XLogP value of 3.9655 indicates that XB 596 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 241.0 Ų indicates high polarity, suggesting XB 596 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, XB 596 has 2 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of XB 596?
The CAS number of XB 596 is 187235-56-9.
What is the molecular formula of XB 596?
The molecular formula of XB 596 is C32H29N5O11S.
What is the molecular weight of XB 596?
The molecular weight of XB 596 is 691.16 g/mol.
Where can I buy XB 596?
You can request a quote for XB 596 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for XB 596?
Yes, KEHONG BIO provides custom synthesis services for XB 596 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.