百里醌
TL;DR: 百里醌 (CAS 490-91-5) 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.
百里醌
2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
Also Known As: Thymoquinone, Thymoquinon, p-Cymene-2,5-dione, thymolquinone, Polythymoquinone
| Molecular Formula | C10H12O2 |
|---|---|
| Molecular Weight | 164.08 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 164.08372 |
| Heavy Atoms | 12 |
| Complexity | 293.0 |
| Melting Point | 44 - 45 °C |
| Boiling Point | 230.00 to 232.00 °C. @ 760.00 mm Hg |
Chemical Identifiers
| CAS Number | 490-91-5 |
|---|---|
| SMILES | CC1=CC(=O)C(=CC1=O)C(C)C |
| InChIKey | KEQHJBNSCLWCAE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
百里醌 (CAS 490-91-5), with molecular formula C10H12O2 and molecular weight 164.08 g/mol. IUPAC: 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
Chemical Property Profile of 百里醌
Property Insights of 百里醌
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 百里醌. With a topological polar surface area (TPSA) of 34.1 Ų, 百里醌 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 百里醌 has 0 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 百里醌?
The CAS number of 百里醌 is 490-91-5.
What is the molecular formula of 百里醌?
The molecular formula of 百里醌 is C10H12O2.
What is the molecular weight of 百里醌?
The molecular weight of 百里醌 is 164.08 g/mol.
Where can I buy 百里醌?
You can request a quote for 百里醌 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 百里醌?
Yes, KEHONG BIO provides custom synthesis services for 百里醌 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.