Pentetate Calcium Trisodium
TL;DR: Pentetate Calcium Trisodium (CAS 12111-24-9) is a chemical compound with molecular formula C14H18CaN3Na3O10 and molecular weight 497.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
Also Known As: Pentetate calcium trisodium, Ditripental, Pentacine, Calcium trisodium pentetate, Ditripentat
| Molecular Formula | C14H18CaN3Na3O10 |
|---|---|
| Molecular Weight | 497.03 g/mol |
| LogP | -18.73 |
| Topological Polar Surface Area | 210.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Exact Mass | 497.03113 |
| Heavy Atoms | 31 |
| Complexity | 454.0 |
Chemical Identifiers
| CAS Number | 12111-24-9 |
|---|---|
| SMILES | C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Ca+2] |
| InChIKey | AYFCVLSUPGCQKD-UHFFFAOYSA-I |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentetate Calcium Trisodium (CAS 12111-24-9), with molecular formula C14H18CaN3Na3O10 and molecular weight 497.03 g/mol. IUPAC: calcium;trisodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate.
Chemical Property Profile of Pentetate Calcium Trisodium
Property Insights of Pentetate Calcium Trisodium
The XLogP value of -18.73 indicates that Pentetate Calcium Trisodium is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 210.0 Ų indicates high polarity, suggesting Pentetate Calcium Trisodium may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pentetate Calcium Trisodium has 0 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Pentetate Calcium Trisodium?
The CAS number of Pentetate Calcium Trisodium is 12111-24-9.
What is the molecular formula of Pentetate Calcium Trisodium?
The molecular formula of Pentetate Calcium Trisodium is C14H18CaN3Na3O10.
What is the molecular weight of Pentetate Calcium Trisodium?
The molecular weight of Pentetate Calcium Trisodium is 497.03 g/mol.
Where can I buy Pentetate Calcium Trisodium?
You can request a quote for Pentetate Calcium Trisodium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentetate Calcium Trisodium?
Yes, KEHONG BIO provides custom synthesis services for Pentetate Calcium Trisodium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.