预苯酸
TL;DR: 预苯酸 (CAS 126-49-8) is a chemical compound with molecular formula C10H10O6 and molecular weight 226.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
预苯酸
1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Also Known As: Prephenic acid, prephenate, Prephenic acid, cis, cis-prephenic acid, Prephenic acid [MI]
| Molecular Formula | C10H10O6 |
|---|---|
| Molecular Weight | 226.05 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 226.04774 |
| Heavy Atoms | 16 |
| Complexity | 378.0 |
Chemical Identifiers
| CAS Number | 126-49-8 |
|---|---|
| SMILES | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O |
| InChIKey | FPWMCUPFBRFMLH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
预苯酸 (CAS 126-49-8), with molecular formula C10H10O6 and molecular weight 226.05 g/mol. IUPAC: 1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid.
Chemical Property Profile of 预苯酸
Property Insights of 预苯酸
The XLogP value of -0.5 indicates that 预苯酸 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 预苯酸. Following Lipinski's Rule of Five, 预苯酸 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 预苯酸?
The CAS number of 预苯酸 is 126-49-8.
What is the molecular formula of 预苯酸?
The molecular formula of 预苯酸 is C10H10O6.
What is the molecular weight of 预苯酸?
The molecular weight of 预苯酸 is 226.05 g/mol.
Where can I buy 预苯酸?
You can request a quote for 预苯酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 预苯酸?
Yes, KEHONG BIO provides custom synthesis services for 预苯酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.