1,3-Cyclohexanedicarboxylic acid
TL;DR: 1,3-Cyclohexanedicarboxylic acid (CAS 3971-31-1) is a chemical compound with molecular formula C8H12O4 and molecular weight 172.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
cyclohexane-1,3-dicarboxylic acid
Also Known As: 1,3-Cyclohexanedicarboxylic acid, cyclohexane-1,3-dicarboxylic acid, hexahydroisophthalic acid, 1,3-cyclohexanedicarboxylic, cis-1,3-Cyclohexanedicarboxylic Acid
| Molecular Formula | C8H12O4 |
|---|---|
| Molecular Weight | 172.07 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 172.07356 |
| Heavy Atoms | 12 |
| Complexity | 179.0 |
Chemical Identifiers
| CAS Number | 3971-31-1 |
|---|---|
| SMILES | C1CC(CC(C1)C(=O)O)C(=O)O |
| InChIKey | XBZSBBLNHFMTEB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Cyclohexanedicarboxylic acid (CAS 3971-31-1), with molecular formula C8H12O4 and molecular weight 172.07 g/mol. IUPAC: cyclohexane-1,3-dicarboxylic acid.
Chemical Property Profile of 1,3-Cyclohexanedicarboxylic acid
Property Insights of 1,3-Cyclohexanedicarboxylic acid
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Cyclohexanedicarboxylic acid. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Cyclohexanedicarboxylic acid. Following Lipinski's Rule of Five, 1,3-Cyclohexanedicarboxylic acid has 2 hydrogen bond donor(s) and 4 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 1,3-Cyclohexanedicarboxylic acid?
The CAS number of 1,3-Cyclohexanedicarboxylic acid is 3971-31-1.
What is the molecular formula of 1,3-Cyclohexanedicarboxylic acid?
The molecular formula of 1,3-Cyclohexanedicarboxylic acid is C8H12O4.
What is the molecular weight of 1,3-Cyclohexanedicarboxylic acid?
The molecular weight of 1,3-Cyclohexanedicarboxylic acid is 172.07 g/mol.
Where can I buy 1,3-Cyclohexanedicarboxylic acid?
You can request a quote for 1,3-Cyclohexanedicarboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Cyclohexanedicarboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Cyclohexanedicarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.