乌头酸
TL;DR: 乌头酸 (CAS 499-12-7) 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.
乌头酸
prop-1-ene-1,2,3-tricarboxylic acid
Also Known As: ACONITIC ACID, trans-Aconitic acid, Achilleic acid, Equisetic acid, Citridic 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 |
| Melting Point | 194-195 °C (WITH DECOMP) |
| Solubility | 1 G DISSOLVES IN 5.5 ML WATER @ 13 °C, 2 ML @ 25 °C; SOL IN 2 PARTS 88% ALCOHOL @ 12 °C; SLIGHTLY SOL IN ETHER |
Chemical Identifiers
| CAS Number | 499-12-7 |
|---|---|
| SMILES | C(C(=CC(=O)O)C(=O)O)C(=O)O |
| InChIKey | GTZCVFVGUGFEME-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乌头酸 (CAS 499-12-7), with molecular formula C6H6O6 and molecular weight 174.02 g/mol. IUPAC: prop-1-ene-1,2,3-tricarboxylic acid.
Chemical Property Profile of 乌头酸
Property Insights of 乌头酸
The XLogP value of -1.0 indicates that 乌头酸 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 乌头酸. Following Lipinski's Rule of Five, 乌头酸 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 乌头酸?
The CAS number of 乌头酸 is 499-12-7.
What is the molecular formula of 乌头酸?
The molecular formula of 乌头酸 is C6H6O6.
What is the molecular weight of 乌头酸?
The molecular weight of 乌头酸 is 174.02 g/mol.
Where can I buy 乌头酸?
You can request a quote for 乌头酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乌头酸?
Yes, KEHONG BIO provides custom synthesis services for 乌头酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.