Ethyl iopanoate
TL;DR: Ethyl iopanoate (CAS 100850-45-1) is a chemical compound with molecular formula C13H16I3NO2 and molecular weight 598.83 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate
Also Known As: Ethyl iopanoate, ethyl 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate, ethyl 2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoate, Butanedioic acid, (3-hydroxy-4-oxo-2-butenylidene)-, Benzene, 1-(1-chloro-2-nitrosocyclohexyl)-3-methoxy-
| Molecular Formula | C13H16I3NO2 |
|---|---|
| Molecular Weight | 598.83 g/mol |
| LogP | 4.6 |
| Topological Polar Surface Area | 52.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 598.8315 |
| Heavy Atoms | 19 |
| Complexity | 304.0 |
Chemical Identifiers
| CAS Number | 100850-45-1 |
|---|---|
| SMILES | CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)OCC |
| InChIKey | OBQUJIRCCAHNMD-UHFFFAOYSA-N |
Product Overview
Ethyl iopanoate (CAS 100850-45-1), with molecular formula C13H16I3NO2 and molecular weight 598.83 g/mol. IUPAC: ethyl 2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoate.
Chemical Property Profile of Ethyl iopanoate
Property Insights of Ethyl iopanoate
The XLogP value of 4.6 indicates that Ethyl iopanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.3 Ų, Ethyl iopanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl iopanoate has 1 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ethyl iopanoate?
The CAS number of Ethyl iopanoate is 100850-45-1.
What is the molecular formula of Ethyl iopanoate?
The molecular formula of Ethyl iopanoate is C13H16I3NO2.
What is the molecular weight of Ethyl iopanoate?
The molecular weight of Ethyl iopanoate is 598.83 g/mol.
Where can I buy Ethyl iopanoate?
You can request a quote for Ethyl iopanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl iopanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl iopanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.