Kontrad
TL;DR: Kontrad (CAS 77228-64-9) is a chemical compound with molecular formula C25H28N2Na2O6S2 and molecular weight 562.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
disodium;[7-[[2,2-dimethyl-4-(sulfonatomethyl)-1H-quinolin-6-yl]methyl]-2,2-dimethyl-1H-quinolin-4-yl]methanesulfonate
Also Known As: Kontrad, Mtdq-DA, 4-Quinolinemethanesulfonic acid, 6,6'-methylenebis(1,2-dihydro-2,2-dimethyl-, disodium salt, 6,6'-methylenebis(2,2-dimethyl-4-methanesulfonic acid-1,2-dihydroquinoline), Disodium (7-{[2,2-dimethyl-4-(sulfonatomethyl)-1,2-dihydroquinolin-6-yl]methyl}-2,2-dimethyl-1,2-dihydroquinolin-4-yl)methanesulfonate
| Molecular Formula | C25H28N2Na2O6S2 |
|---|---|
| Molecular Weight | 562.12 g/mol |
| LogP | -2.4492 |
| Topological Polar Surface Area | 155.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 562.1184 |
| Heavy Atoms | 37 |
| Complexity | 1060.0 |
Chemical Identifiers
| CAS Number | 77228-64-9 |
|---|---|
| SMILES | CC1(C=C(C2=C(N1)C=CC(=C2)CC3=CC4=C(C=C3)C(=CC(N4)(C)C)CS(=O)(=O)[O-])CS(=O)(=O)[O-])C.[Na+].[Na+] |
| InChIKey | OEIXBDJNYQWFGB-UHFFFAOYSA-L |
Product Overview
Kontrad (CAS 77228-64-9), with molecular formula C25H28N2Na2O6S2 and molecular weight 562.12 g/mol. IUPAC: disodium;[7-[[2,2-dimethyl-4-(sulfonatomethyl)-1H-quinolin-6-yl]methyl]-2,2-dimethyl-1H-quinolin-4-yl]methanesulfonate.
Chemical Property Profile of Kontrad
Property Insights of Kontrad
The XLogP value of -2.4492 indicates that Kontrad is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 155.0 Ų indicates high polarity, suggesting Kontrad may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Kontrad has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Kontrad?
The CAS number of Kontrad is 77228-64-9.
What is the molecular formula of Kontrad?
The molecular formula of Kontrad is C25H28N2Na2O6S2.
What is the molecular weight of Kontrad?
The molecular weight of Kontrad is 562.12 g/mol.
Where can I buy Kontrad?
You can request a quote for Kontrad directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Kontrad?
Yes, KEHONG BIO provides custom synthesis services for Kontrad and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.