Aconitate Ion
TL;DR: Aconitate Ion (CAS 4023-65-8) is a chemical compound with molecular formula C6H3O6-3 and molecular weight 170.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-prop-1-ene-1,2,3-tricarboxylate
Also Known As: Aconitate Ion, trans-Aconitate, trans-aconitate(3-), trans-Aconitic acid, Aconitic acid, (E)-
| Molecular Formula | C6H3O6-3 |
|---|---|
| Molecular Weight | 170.99 g/mol |
| LogP | -4.4474 |
| Topological Polar Surface Area | 120.39 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 170.99297 |
| Heavy Atoms | 12 |
| Complexity | 250.76393 |
Chemical Identifiers
| CAS Number | 4023-65-8 |
|---|---|
| SMILES | C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-] |
Product Overview
Aconitate Ion (CAS 4023-65-8), with molecular formula C6H3O6-3 and molecular weight 170.99 g/mol. IUPAC: (E)-prop-1-ene-1,2,3-tricarboxylate.
Chemical Property Profile of Aconitate Ion
Property Insights of Aconitate Ion
The XLogP value of -4.4474 indicates that Aconitate Ion is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 120.39 Ų falls within the moderate polarity range, balancing permeability and solubility for Aconitate Ion. Following Lipinski's Rule of Five, Aconitate Ion has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Aconitate Ion?
The CAS number of Aconitate Ion is 4023-65-8.
What is the molecular formula of Aconitate Ion?
The molecular formula of Aconitate Ion is C6H3O6-3.
What is the molecular weight of Aconitate Ion?
The molecular weight of Aconitate Ion is 170.99 g/mol.
Where can I buy Aconitate Ion?
You can request a quote for Aconitate Ion directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aconitate Ion?
Yes, KEHONG BIO provides custom synthesis services for Aconitate Ion and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.