Bis(2,3-dibromosalicyl)fumarate
TL;DR: Bis(2,3-dibromosalicyl)fumarate (CAS 106044-07-9) is a chemical compound with molecular formula C18H8Br4O8 and molecular weight 667.70 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,4-dibromo-2-[(E)-4-(2,3-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxybenzoic acid
Also Known As: PN517 compound, 2,3-Fumaryl-diaspirin, Bis(2,3-dibromosalicyl)fumarate, 3,4-dibromo-2-[(E)-4-(2,3-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxybenzoic acid, RefChem:917236
| Molecular Formula | C18H8Br4O8 |
|---|---|
| Molecular Weight | 667.70 g/mol |
| LogP | 5.2002 |
| Topological Polar Surface Area | 127.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 667.69525 |
| Heavy Atoms | 30 |
| Complexity | 1008.57935 |
Chemical Identifiers
| CAS Number | 106044-07-9 |
|---|---|
| SMILES | C1=CC(=C(C(=C1C(=O)O)OC(=O)/C=C/C(=O)OC2=C(C=CC(=C2Br)Br)C(=O)O)Br)Br |
Product Overview
Bis(2,3-dibromosalicyl)fumarate (CAS 106044-07-9), with molecular formula C18H8Br4O8 and molecular weight 667.70 g/mol. IUPAC: 3,4-dibromo-2-[(E)-4-(2,3-dibromo-6-carboxyphenoxy)-4-oxobut-2-enoyl]oxybenzoic acid.
Chemical Property Profile of Bis(2,3-dibromosalicyl)fumarate
Property Insights of Bis(2,3-dibromosalicyl)fumarate
The XLogP value of 5.2002 indicates that Bis(2,3-dibromosalicyl)fumarate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 127.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Bis(2,3-dibromosalicyl)fumarate. Following Lipinski's Rule of Five, Bis(2,3-dibromosalicyl)fumarate has 2 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Bis(2,3-dibromosalicyl)fumarate?
The CAS number of Bis(2,3-dibromosalicyl)fumarate is 106044-07-9.
What is the molecular formula of Bis(2,3-dibromosalicyl)fumarate?
The molecular formula of Bis(2,3-dibromosalicyl)fumarate is C18H8Br4O8.
What is the molecular weight of Bis(2,3-dibromosalicyl)fumarate?
The molecular weight of Bis(2,3-dibromosalicyl)fumarate is 667.70 g/mol.
Where can I buy Bis(2,3-dibromosalicyl)fumarate?
You can request a quote for Bis(2,3-dibromosalicyl)fumarate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bis(2,3-dibromosalicyl)fumarate?
Yes, KEHONG BIO provides custom synthesis services for Bis(2,3-dibromosalicyl)fumarate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.