Diatrizoate
TL;DR: Diatrizoate (CAS 117-96-4) is a chemical compound with molecular formula C11H9I3N2O4 and molecular weight 613.7696 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3,5-diacetamido-2,4,6-triiodobenzoic acid
Also Known As: Diatrizoic acid, amidotrizoic acid, DIATRIZOATE, Amidotrizoate, Urogranoic acid
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H9I3N2O4 |
| Molecular Weight | 613.7696 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 95.5 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 613.7696 Da |
| Heavy Atoms | 20 |
| Complexity | 390.0 |
| Melting Point | >250 |
| Solubility | VERY SLIGHTLY SOL IN WATER, ALCOHOL; SOL IN DIMETHYLFORMAMIDE, ALKALI HYDROXIDE SOLUTIONS |
| SMILES | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I |
| InChIKey | YVPYQUNUQOZFHG-UHFFFAOYSA-N |
Chemical Property Profile of Diatrizoate
Property Insights of Diatrizoate
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diatrizoate. The TPSA of 95.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Diatrizoate. Following Lipinski's Rule of Five, Diatrizoate has 3 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Diatrizoate?
The CAS number of Diatrizoate is 117-96-4.
What is the molecular formula of Diatrizoate?
The molecular formula of Diatrizoate is C11H9I3N2O4.
What is the molecular weight of Diatrizoate?
The molecular weight of Diatrizoate is 613.7696 g/mol.
Where can I buy Diatrizoate?
You can request a quote for Diatrizoate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Diatrizoate?
Yes, CoreyChem provides custom synthesis services for Diatrizoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.