RefChem:367026
TL;DR: RefChem:367026 (CAS 97720-13-3) is a chemical compound with molecular formula C15H19NO5 and molecular weight 293.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butyl-1-(4-nitrophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Also Known As: 1-(4-Nitrophenyl)-4-tert-butylbicycloorthocarboxylate, Orthobenzoic acid, p-nitro-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol, p-Nitroorthobenzoic acid cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol, 2,6,7-Trioxabicyclo(2.2.2)octane, 4-(1,1-dimethylethyl)-1-(4-nitrophenyl)-, 1-tert-butyl-4-(4-nitrophenyl)-3,5,8-trioxabicyclo[2.2.2]octane
| Molecular Formula | C15H19NO5 |
|---|---|
| Molecular Weight | 293.13 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 73.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 293.1263 |
| Heavy Atoms | 21 |
| Complexity | 392.0 |
Chemical Identifiers
| CAS Number | 97720-13-3 |
|---|---|
| SMILES | CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | VVPKWRHWBOSLMT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:367026 (CAS 97720-13-3), with molecular formula C15H19NO5 and molecular weight 293.13 g/mol. IUPAC: 4-tert-butyl-1-(4-nitrophenyl)-2,6,7-trioxabicyclo[2.2.2]octane.
Chemical Property Profile of RefChem:367026
Property Insights of RefChem:367026
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:367026. The TPSA of 73.5 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:367026. Following Lipinski's Rule of Five, RefChem:367026 has 0 hydrogen bond donor(s) and 5 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 RefChem:367026?
The CAS number of RefChem:367026 is 97720-13-3.
What is the molecular formula of RefChem:367026?
The molecular formula of RefChem:367026 is C15H19NO5.
What is the molecular weight of RefChem:367026?
The molecular weight of RefChem:367026 is 293.13 g/mol.
Where can I buy RefChem:367026?
You can request a quote for RefChem:367026 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:367026?
Yes, KEHONG BIO provides custom synthesis services for RefChem:367026 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.