Oragrafin
TL;DR: Oragrafin (CAS 5587-89-3) is a chemical compound with molecular formula C12H13I3N2O2 and molecular weight 597.81 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid
Also Known As: Iopodic acid, Ipodic acid, IPODATE, Bilopten, Oragrafin
| Molecular Formula | C12H13I3N2O2 |
|---|---|
| Molecular Weight | 597.81 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 52.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 597.8111 |
| Heavy Atoms | 19 |
| Complexity | 339.0 |
| Melting Point | 168-169ºC |
| Boiling Point | 579.8ºC at 760 mmHg |
| Solubility | Insoluble |
Chemical Identifiers
| CAS Number | 5587-89-3 |
|---|---|
| SMILES | CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)O)I)I |
| InChIKey | YQNFBOJPTAXAKV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Oragrafin (CAS 5587-89-3), with molecular formula C12H13I3N2O2 and molecular weight 597.81 g/mol. IUPAC: 3-[3-(dimethylaminomethylideneamino)-2,4,6-triiodophenyl]propanoic acid.
Chemical Property Profile of Oragrafin
Property Insights of Oragrafin
The XLogP value of 3.3 indicates that Oragrafin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.9 Ų, Oragrafin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Oragrafin 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 Oragrafin?
The CAS number of Oragrafin is 5587-89-3.
What is the molecular formula of Oragrafin?
The molecular formula of Oragrafin is C12H13I3N2O2.
What is the molecular weight of Oragrafin?
The molecular weight of Oragrafin is 597.81 g/mol.
Where can I buy Oragrafin?
You can request a quote for Oragrafin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Oragrafin?
Yes, KEHONG BIO provides custom synthesis services for Oragrafin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.