Ethyl diatrizoate
TL;DR: Ethyl diatrizoate (CAS 2168-75-4) is a chemical compound with molecular formula C13H13I3N2O4 and molecular weight 641.80 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3,5-diacetamido-2,4,6-triiodobenzoate
Also Known As: Ethyl diatrizoate, DIATRIZOATE ETHYL, ethyl 3,5-diacetamido-2,4,6-triiodobenzoate, Win 8883, DIATRIZOIC ACID, ETHYL ESTER
| Molecular Formula | C13H13I3N2O4 |
|---|---|
| Molecular Weight | 641.80 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 84.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 641.8009 |
| Heavy Atoms | 22 |
| Complexity | 419.0 |
Chemical Identifiers
| CAS Number | 2168-75-4 |
|---|---|
| SMILES | CCOC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)NC(=O)C)I |
| InChIKey | OBISGMNJKBVZBT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl diatrizoate (CAS 2168-75-4), with molecular formula C13H13I3N2O4 and molecular weight 641.80 g/mol. IUPAC: ethyl 3,5-diacetamido-2,4,6-triiodobenzoate.
Chemical Property Profile of Ethyl diatrizoate
Property Insights of Ethyl diatrizoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl diatrizoate. The TPSA of 84.5 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl diatrizoate. Following Lipinski's Rule of Five, Ethyl diatrizoate has 2 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethyl diatrizoate?
The CAS number of Ethyl diatrizoate is 2168-75-4.
What is the molecular formula of Ethyl diatrizoate?
The molecular formula of Ethyl diatrizoate is C13H13I3N2O4.
What is the molecular weight of Ethyl diatrizoate?
The molecular weight of Ethyl diatrizoate is 641.80 g/mol.
Where can I buy Ethyl diatrizoate?
You can request a quote for Ethyl diatrizoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl diatrizoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl diatrizoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.