Bopta
TL;DR: Bopta (CAS 113786-33-7) is a chemical compound with molecular formula C22H31N3O11 and molecular weight 513.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid
Also Known As: Gadobenate dimeglumine, BOPTA, 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid, 4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oic acid, 8-Carboxy-8-(benzyloxymethyl)-1,4,7-triazaoctane-1,1,4,7-tetraacetic acid
| Molecular Formula | C22H31N3O11 |
|---|---|
| Molecular Weight | 513.20 g/mol |
| LogP | -7.1 |
| Topological Polar Surface Area | 205.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 20 |
| Exact Mass | 513.19586 |
| Heavy Atoms | 36 |
| Complexity | 727.0 |
Chemical Identifiers
| CAS Number | 113786-33-7 |
|---|---|
| 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 |
| InChIKey | OEIYJWYTUDFZBH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Bopta (CAS 113786-33-7), with molecular formula C22H31N3O11 and molecular weight 513.20 g/mol. IUPAC: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylmethoxypropanoic acid.
Chemical Property Profile of Bopta
Property Insights of Bopta
The XLogP value of -7.1 indicates that Bopta is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 205.0 Ų indicates high polarity, suggesting Bopta may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bopta has 5 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 Bopta?
The CAS number of Bopta is 113786-33-7.
What is the molecular formula of Bopta?
The molecular formula of Bopta is C22H31N3O11.
What is the molecular weight of Bopta?
The molecular weight of Bopta is 513.20 g/mol.
Where can I buy Bopta?
You can request a quote for Bopta directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bopta?
Yes, KEHONG BIO provides custom synthesis services for Bopta and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.