Pentetate Calcium
TL;DR: Pentetate Calcium (CAS 2531-75-1) is a chemical compound with molecular formula C14H21CaN3O10 and molecular weight 431.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate
Also Known As: Calcium DTPA, Calcium DIPA, Pentetic acid, Pentetate calcium, Ca-DTPA
| Molecular Formula | C14H21CaN3O10 |
|---|---|
| Molecular Weight | 431.09 g/mol |
| LogP | -5.73 |
| Topological Polar Surface Area | 202.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 14 |
| Exact Mass | 431.0853 |
| Heavy Atoms | 28 |
| Complexity | 526.0 |
Chemical Identifiers
| CAS Number | 2531-75-1 |
|---|---|
| SMILES | C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Ca+2] |
| InChIKey | BHRQIJRLOVHRKH-UHFFFAOYSA-L |
Product Overview
Pentetate Calcium (CAS 2531-75-1), with molecular formula C14H21CaN3O10 and molecular weight 431.09 g/mol. IUPAC: calcium 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate.
Chemical Property Profile of Pentetate Calcium
Property Insights of Pentetate Calcium
The XLogP value of -5.73 indicates that Pentetate Calcium is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 202.0 Ų indicates high polarity, suggesting Pentetate Calcium may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Pentetate Calcium has 3 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?
The CAS number of Pentetate Calcium is 2531-75-1.
What is the molecular formula of Pentetate Calcium?
The molecular formula of Pentetate Calcium is C14H21CaN3O10.
What is the molecular weight of Pentetate Calcium?
The molecular weight of Pentetate Calcium is 431.09 g/mol.
Where can I buy Pentetate Calcium?
You can request a quote for Pentetate Calcium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentetate Calcium?
Yes, KEHONG BIO provides custom synthesis services for Pentetate Calcium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.