2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one
TL;DR: 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one (CAS 63591-35-5) is a chemical compound with molecular formula C13H7N3O8 and molecular weight 333.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2,4,6-trinitrophenoxy)cyclohepta-2,4,6-trien-1-one
Also Known As: tropolone o-picryl derivative, 2-(2,4,6-trinitrophenoxy)cyclohepta-2,4,6-trien-1-one, 2-(2,4,6-trinitrophenoxy)cyclohepta-2,4,6-trienone, 2,4,6-Cycloheptatrien-1-one, 2-(2,4,6-trinitrophenoxy)-
| Molecular Formula | C13H7N3O8 |
|---|---|
| Molecular Weight | 333.02 g/mol |
| LogP | 2.5637 |
| Topological Polar Surface Area | 155.72 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 333.02332 |
| Heavy Atoms | 24 |
| Complexity | 876.5633 |
Chemical Identifiers
| CAS Number | 63591-35-5 |
|---|---|
| SMILES | C1=CC=C(C(=O)C=C1)OC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one (CAS 63591-35-5), with molecular formula C13H7N3O8 and molecular weight 333.02 g/mol. IUPAC: 2-(2,4,6-trinitrophenoxy)cyclohepta-2,4,6-trien-1-one.
Chemical Property Profile of 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one
Property Insights of 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one
The XLogP value of 2.5637 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one. The TPSA of 155.72 Ų indicates high polarity, suggesting 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one has 0 hydrogen bond donor(s) and 8 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 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one?
The CAS number of 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one is 63591-35-5.
What is the molecular formula of 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one?
The molecular formula of 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one is C13H7N3O8.
What is the molecular weight of 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one?
The molecular weight of 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one is 333.02 g/mol.
Where can I buy 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one?
You can request a quote for 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(2,4,6-Trinitrophenoxy)cyclohepta-2,4,6-trien-1-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.