Oct-3-ynyl 3,5-dinitrobenzoate
TL;DR: Oct-3-ynyl 3,5-dinitrobenzoate (CAS 5251-84-3) is a chemical compound with molecular formula C15H16N2O6 and molecular weight 320.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
oct-3-ynyl 3,5-dinitrobenzoate
Also Known As: oct-3-ynyl 3,5-dinitrobenzoate, Oct-3-yn-1-yl 3,5-dinitrobenzoate
| Molecular Formula | C15H16N2O6 |
|---|---|
| Molecular Weight | 320.10 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 320.10083 |
| Heavy Atoms | 23 |
| Complexity | 474.0 |
Chemical Identifiers
| CAS Number | 5251-84-3 |
|---|---|
| SMILES | CCCCC#CCCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | JPYVTILPUUSASE-UHFFFAOYSA-N |
Product Overview
Oct-3-ynyl 3,5-dinitrobenzoate (CAS 5251-84-3), with molecular formula C15H16N2O6 and molecular weight 320.10 g/mol. IUPAC: oct-3-ynyl 3,5-dinitrobenzoate.
Chemical Property Profile of Oct-3-ynyl 3,5-dinitrobenzoate
Property Insights of Oct-3-ynyl 3,5-dinitrobenzoate
The XLogP value of 4.0 indicates that Oct-3-ynyl 3,5-dinitrobenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Oct-3-ynyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Oct-3-ynyl 3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 6 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 Oct-3-ynyl 3,5-dinitrobenzoate?
The CAS number of Oct-3-ynyl 3,5-dinitrobenzoate is 5251-84-3.
What is the molecular formula of Oct-3-ynyl 3,5-dinitrobenzoate?
The molecular formula of Oct-3-ynyl 3,5-dinitrobenzoate is C15H16N2O6.
What is the molecular weight of Oct-3-ynyl 3,5-dinitrobenzoate?
The molecular weight of Oct-3-ynyl 3,5-dinitrobenzoate is 320.10 g/mol.
Where can I buy Oct-3-ynyl 3,5-dinitrobenzoate?
You can request a quote for Oct-3-ynyl 3,5-dinitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Oct-3-ynyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Oct-3-ynyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.