Substance 86
TL;DR: Substance 86 (CAS 26687-80-9) is a chemical compound with molecular formula C10H13BrO4 and molecular weight 276.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-6-tert-butyl-3-hydroxy-6-methylpyran-2,5-dione
Also Known As: Substance 86, 2-Methyl-2-tert-butyl-ketolactone, 4-Bromo-2-methyl-2-tert-butylketolactone, 4-Bromo-6-tert-butyl-3-hydroxy-6-methyl-2H-pyran-2,5(6H)-dione, 4-bromo-6-tert-butyl-3-hydroxy-6-methylpyran-2,5-dione
| Molecular Formula | C10H13BrO4 |
|---|---|
| Molecular Weight | 276.00 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 275.99973 |
| Heavy Atoms | 15 |
| Complexity | 364.0 |
Chemical Identifiers
| CAS Number | 26687-80-9 |
|---|---|
| SMILES | CC1(C(=O)C(=C(C(=O)O1)O)Br)C(C)(C)C |
| InChIKey | GVVXWEKLOLROBR-UHFFFAOYSA-N |
Product Overview
Substance 86 (CAS 26687-80-9), with molecular formula C10H13BrO4 and molecular weight 276.00 g/mol. IUPAC: 4-bromo-6-tert-butyl-3-hydroxy-6-methylpyran-2,5-dione.
Chemical Property Profile of Substance 86
Property Insights of Substance 86
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Substance 86. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Substance 86. Following Lipinski's Rule of Five, Substance 86 has 1 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 Substance 86?
The CAS number of Substance 86 is 26687-80-9.
What is the molecular formula of Substance 86?
The molecular formula of Substance 86 is C10H13BrO4.
What is the molecular weight of Substance 86?
The molecular weight of Substance 86 is 276.00 g/mol.
Where can I buy Substance 86?
You can request a quote for Substance 86 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Substance 86?
Yes, KEHONG BIO provides custom synthesis services for Substance 86 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.