Isosulfan Blue
TL;DR: Isosulfan Blue (CAS 68238-36-8) is a chemical compound with molecular formula C27H31N2NaO6S2 and molecular weight 566.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate
Also Known As: ISOSULFAN BLUE, Sulphan Blue, Iso-sulfan blue, Sulfanblau, Disulphin Blau
| Molecular Formula | C27H31N2NaO6S2 |
|---|---|
| Molecular Weight | 566.15 g/mol |
| LogP | 0.77 |
| Topological Polar Surface Area | 137.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 566.1521 |
| Heavy Atoms | 38 |
| Complexity | 1040.0 |
| Solubility | Dark bluish-green powder. Solubility in water, 30 mg/mL at 25 °C; solubility in ethylene glycol monomethyl ether 30 mg/mL; in ethanol 7 mg/mL. UV max 635 nm in water /Acid Blue 1/ |
Chemical Identifiers
| CAS Number | 68238-36-8 |
|---|---|
| SMILES | CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+] |
| InChIKey | NLUFDZBOHMOBOE-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isosulfan Blue (CAS 68238-36-8), with molecular formula C27H31N2NaO6S2 and molecular weight 566.15 g/mol. IUPAC: sodium 2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,4-disulfonate.
Chemical Property Profile of Isosulfan Blue
Property Insights of Isosulfan Blue
The XLogP value of 0.77 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isosulfan Blue. The TPSA of 137.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Isosulfan Blue. Following Lipinski's Rule of Five, Isosulfan Blue has 0 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Isosulfan Blue?
The CAS number of Isosulfan Blue is 68238-36-8.
What is the molecular formula of Isosulfan Blue?
The molecular formula of Isosulfan Blue is C27H31N2NaO6S2.
What is the molecular weight of Isosulfan Blue?
The molecular weight of Isosulfan Blue is 566.15 g/mol.
Where can I buy Isosulfan Blue?
You can request a quote for Isosulfan Blue directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isosulfan Blue?
Yes, KEHONG BIO provides custom synthesis services for Isosulfan Blue and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.