trans-Aconitic acid
TL;DR: trans-Aconitic acid (CAS 585-84-2) is a chemical compound with molecular formula C6H6O6 and molecular weight 174.02 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-tricarboxylic acid
Also Known As: trans-Aconitic acid, trans-Aconitate, aconitate, ACONITIC ACID, (E)-prop-1-ene-1,2,3-tricarboxylic acid
| Molecular Formula | C6H6O6 |
|---|---|
| Molecular Weight | 174.02 g/mol |
| LogP | -1.0 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 174.01643 |
| Heavy Atoms | 12 |
| Complexity | 251.0 |
Chemical Identifiers
| CAS Number | 585-84-2 |
|---|---|
| SMILES | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O |
| InChIKey | GTZCVFVGUGFEME-HNQUOIGGSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
trans-Aconitic acid (CAS 585-84-2), with molecular formula C6H6O6 and molecular weight 174.02 g/mol. IUPAC: (E)-prop-1-ene-1,2,3-tricarboxylic acid.
Chemical Property Profile of trans-Aconitic acid
Property Insights of trans-Aconitic acid
The XLogP value of -1.0 indicates that trans-Aconitic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for trans-Aconitic acid. Following Lipinski's Rule of Five, trans-Aconitic acid has 3 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 trans-Aconitic acid?
The CAS number of trans-Aconitic acid is 585-84-2.
What is the molecular formula of trans-Aconitic acid?
The molecular formula of trans-Aconitic acid is C6H6O6.
What is the molecular weight of trans-Aconitic acid?
The molecular weight of trans-Aconitic acid is 174.02 g/mol.
Where can I buy trans-Aconitic acid?
You can request a quote for trans-Aconitic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for trans-Aconitic acid?
Yes, KEHONG BIO provides custom synthesis services for trans-Aconitic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.