Nigellone
TL;DR: Nigellone (CAS 39461-20-6) is a chemical compound with molecular formula C20H24O4 and molecular weight 328.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetrone
Also Known As: Dithymoquinone, Nigellone, 4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetrone, 2,6-Diisopropyl-4a,8a-dimethylbiphenylene-1,4,5,8(4aH,4bH,8aH,8bH)-tetrone, 4a,4b,8a,8b-Tetrahydro-2,6-diisopropyl-4a,8a-dimethylbiphenylene-1,4,5,8-tetraone
| Molecular Formula | C20H24O4 |
|---|---|
| Molecular Weight | 328.17 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 68.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 328.16745 |
| Heavy Atoms | 24 |
| Complexity | 684.0 |
Chemical Identifiers
| CAS Number | 39461-20-6 |
|---|---|
| SMILES | CC(C)C1=CC(=O)C2(C(C1=O)C3(C2C(=O)C(=CC3=O)C(C)C)C)C |
| InChIKey | FPRGRROJPRIHJP-UHFFFAOYSA-N |
Product Overview
Nigellone (CAS 39461-20-6), with molecular formula C20H24O4 and molecular weight 328.17 g/mol. IUPAC: 4b,8b-dimethyl-3,7-di(propan-2-yl)-4a,8a-dihydrobiphenylene-1,4,5,8-tetrone.
Chemical Property Profile of Nigellone
Property Insights of Nigellone
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Nigellone. The TPSA of 68.3 Ų falls within the moderate polarity range, balancing permeability and solubility for Nigellone. Following Lipinski's Rule of Five, Nigellone has 0 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 Nigellone?
The CAS number of Nigellone is 39461-20-6.
What is the molecular formula of Nigellone?
The molecular formula of Nigellone is C20H24O4.
What is the molecular weight of Nigellone?
The molecular weight of Nigellone is 328.17 g/mol.
Where can I buy Nigellone?
You can request a quote for Nigellone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Nigellone?
Yes, KEHONG BIO provides custom synthesis services for Nigellone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.