Thujic acid
TL;DR: Thujic acid (CAS 499-89-8) is a chemical compound with molecular formula C10H12O2 and molecular weight 164.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylic acid
Also Known As: Thujic acid, dehydroperillic acid, Thujasaure, THUJIC ACID [MI], 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylic acid
| Molecular Formula | C10H12O2 |
|---|---|
| Molecular Weight | 164.08 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 164.08372 |
| Heavy Atoms | 12 |
| Complexity | 280.0 |
Chemical Identifiers
| CAS Number | 499-89-8 |
|---|---|
| SMILES | CC1(C=CC=C(C=C1)C(=O)O)C |
| InChIKey | JHHXPQAUADQJBQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Thujic acid (CAS 499-89-8), with molecular formula C10H12O2 and molecular weight 164.08 g/mol. IUPAC: 5,5-dimethylcyclohepta-1,3,6-triene-1-carboxylic acid.
Chemical Property Profile of Thujic acid
Property Insights of Thujic acid
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Thujic acid. With a topological polar surface area (TPSA) of 37.3 Ų, Thujic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Thujic acid has 1 hydrogen bond donor(s) and 2 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 Thujic acid?
The CAS number of Thujic acid is 499-89-8.
What is the molecular formula of Thujic acid?
The molecular formula of Thujic acid is C10H12O2.
What is the molecular weight of Thujic acid?
The molecular weight of Thujic acid is 164.08 g/mol.
Where can I buy Thujic acid?
You can request a quote for Thujic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thujic acid?
Yes, KEHONG BIO provides custom synthesis services for Thujic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.