1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane
TL;DR: 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane (CAS 94530-07-1) is a chemical compound with molecular formula C29H38N4O6S3 and molecular weight 634.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
Also Known As: 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane, Gadobutrol Impurity 114, NCI60_027718, 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane, 1,4,7-tris(p-tolylsulfonyl)-1,4,7,10-tetrazacyclododecane
| Molecular Formula | C29H38N4O6S3 |
|---|---|
| Molecular Weight | 634.20 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 149.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 6 |
| Exact Mass | 634.1954 |
| Heavy Atoms | 42 |
| Complexity | 1090.0 |
Chemical Identifiers
| CAS Number | 94530-07-1 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)N2CCNCCN(CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C |
| InChIKey | DSXJEODHPCMQEG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane (CAS 94530-07-1), with molecular formula C29H38N4O6S3 and molecular weight 634.20 g/mol. IUPAC: 1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane.
Chemical Property Profile of 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane
Property Insights of 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane
The XLogP value of 3.2 indicates that 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 149.0 Ų indicates high polarity, suggesting 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane has 1 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane?
The CAS number of 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane is 94530-07-1.
What is the molecular formula of 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane?
The molecular formula of 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane is C29H38N4O6S3.
What is the molecular weight of 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane?
The molecular weight of 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane is 634.20 g/mol.
Where can I buy 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane?
You can request a quote for 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane?
Yes, KEHONG BIO provides custom synthesis services for 1,4,7-Tritosyl-1,4,7,10-tetraazacyclododecane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.