Gd-BOPTA
TL;DR: Gd-BOPTA (CAS 172504-22-2) is a chemical compound with molecular formula C22H26GdN3O11-2 and molecular weight 666.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+)
Also Known As: Gd-BOPTA
| Molecular Formula | C22H26GdN3O11-2 |
|---|---|
| Molecular Weight | 666.08 g/mol |
| LogP | -7.7727 |
| Topological Polar Surface Area | 219.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 20 |
| Exact Mass | 666.0808 |
| Heavy Atoms | 37 |
| Complexity | 871.88275 |
Chemical Identifiers
| CAS Number | 172504-22-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] |
Product Overview
Gd-BOPTA (CAS 172504-22-2), with molecular formula C22H26GdN3O11-2 and molecular weight 666.08 g/mol. IUPAC: 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-phenylmethoxypropanoate;gadolinium(3+).
Chemical Property Profile of Gd-BOPTA
Property Insights of Gd-BOPTA
The XLogP value of -7.7727 indicates that Gd-BOPTA is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 219.6 Ų indicates high polarity, suggesting Gd-BOPTA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gd-BOPTA has 0 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gd-BOPTA?
The CAS number of Gd-BOPTA is 172504-22-2.
What is the molecular formula of Gd-BOPTA?
The molecular formula of Gd-BOPTA is C22H26GdN3O11-2.
What is the molecular weight of Gd-BOPTA?
The molecular weight of Gd-BOPTA is 666.08 g/mol.
Where can I buy Gd-BOPTA?
You can request a quote for Gd-BOPTA directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gd-BOPTA?
Yes, KEHONG BIO provides custom synthesis services for Gd-BOPTA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.