Hexyl 3,5-dinitrobenzoate
TL;DR: Hexyl 3,5-dinitrobenzoate (CAS 10478-04-3) is a chemical compound with molecular formula C13H16N2O6 and molecular weight 296.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl 3,5-dinitrobenzoate
Also Known As: hexyl 3,5-dinitrobenzoate, Benzoic acid, 3,5-dinitro-, hexyl ester, n-hexyl-3,5-dinitrobenzoate, 1-<3.5-Dinitro-benzoyloxy>-hexan, Benzoic acid,3,5-dinitro-, hexyl ester
| Molecular Formula | C13H16N2O6 |
|---|---|
| Molecular Weight | 296.10 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 296.10083 |
| Heavy Atoms | 21 |
| Complexity | 354.0 |
Chemical Identifiers
| CAS Number | 10478-04-3 |
|---|---|
| SMILES | CCCCCCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | KZVBOYCZXPUDGJ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl 3,5-dinitrobenzoate (CAS 10478-04-3), with molecular formula C13H16N2O6 and molecular weight 296.10 g/mol. IUPAC: hexyl 3,5-dinitrobenzoate.
Chemical Property Profile of Hexyl 3,5-dinitrobenzoate
Property Insights of Hexyl 3,5-dinitrobenzoate
The XLogP value of 4.4 indicates that Hexyl 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 Hexyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Hexyl 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 Hexyl 3,5-dinitrobenzoate?
The CAS number of Hexyl 3,5-dinitrobenzoate is 10478-04-3.
What is the molecular formula of Hexyl 3,5-dinitrobenzoate?
The molecular formula of Hexyl 3,5-dinitrobenzoate is C13H16N2O6.
What is the molecular weight of Hexyl 3,5-dinitrobenzoate?
The molecular weight of Hexyl 3,5-dinitrobenzoate is 296.10 g/mol.
Where can I buy Hexyl 3,5-dinitrobenzoate?
You can request a quote for Hexyl 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 Hexyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.