Gadobutrol Impurity 3
TL;DR: Gadobutrol Impurity 3 (CAS 112188-16-6) is a chemical compound with molecular formula C14H23GdN4O6 and molecular weight 501.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4,7-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
Also Known As: Gadobutrol Impurity 3, Gadobutrol EP Impurity C, gadoteridol Related Comp, Gd-DO3A, Gadoteridol Related Compound B
| Molecular Formula | C14H23GdN4O6 |
|---|---|
| Molecular Weight | 501.09 g/mol |
| LogP | -6.2547 |
| Topological Polar Surface Area | 142.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 3 |
| Exact Mass | 501.08588 |
| Heavy Atoms | 25 |
| Complexity | 387.0 |
Chemical Identifiers
| CAS Number | 112188-16-6 |
|---|---|
| SMILES | C1CN(CCN(CCN(CCN1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] |
| InChIKey | SGPXHPCSEYUXPA-UHFFFAOYSA-K |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Gadobutrol Impurity 3 (CAS 112188-16-6), with molecular formula C14H23GdN4O6 and molecular weight 501.09 g/mol. IUPAC: 2-[4,7-bis(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).
Chemical Property Profile of Gadobutrol Impurity 3
Property Insights of Gadobutrol Impurity 3
The XLogP value of -6.2547 indicates that Gadobutrol Impurity 3 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 142.0 Ų indicates high polarity, suggesting Gadobutrol Impurity 3 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gadobutrol Impurity 3 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 Gadobutrol Impurity 3?
The CAS number of Gadobutrol Impurity 3 is 112188-16-6.
What is the molecular formula of Gadobutrol Impurity 3?
The molecular formula of Gadobutrol Impurity 3 is C14H23GdN4O6.
What is the molecular weight of Gadobutrol Impurity 3?
The molecular weight of Gadobutrol Impurity 3 is 501.09 g/mol.
Where can I buy Gadobutrol Impurity 3?
You can request a quote for Gadobutrol Impurity 3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gadobutrol Impurity 3?
Yes, KEHONG BIO provides custom synthesis services for Gadobutrol Impurity 3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.