4-Hydroxybutyl 3,5-dinitrobenzoate
TL;DR: 4-Hydroxybutyl 3,5-dinitrobenzoate (CAS 80565-17-9) is a chemical compound with molecular formula C11H12N2O7 and molecular weight 284.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-hydroxybutyl 3,5-dinitrobenzoate
Also Known As: 4-hydroxybutyl 3,5-dinitrobenzoate, 1,4-Butanediol,1-(3,5-dinitrobenzoate)
| Molecular Formula | C11H12N2O7 |
|---|---|
| Molecular Weight | 284.06 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 138.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 284.06445 |
| Heavy Atoms | 20 |
| Complexity | 341.0 |
Chemical Identifiers
| CAS Number | 80565-17-9 |
|---|---|
| SMILES | C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)OCCCCO |
| InChIKey | OGMJQNNUDWUOLS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Hydroxybutyl 3,5-dinitrobenzoate (CAS 80565-17-9), with molecular formula C11H12N2O7 and molecular weight 284.06 g/mol. IUPAC: 4-hydroxybutyl 3,5-dinitrobenzoate.
Chemical Property Profile of 4-Hydroxybutyl 3,5-dinitrobenzoate
Property Insights of 4-Hydroxybutyl 3,5-dinitrobenzoate
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Hydroxybutyl 3,5-dinitrobenzoate. The TPSA of 138.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Hydroxybutyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, 4-Hydroxybutyl 3,5-dinitrobenzoate has 1 hydrogen bond donor(s) and 7 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 4-Hydroxybutyl 3,5-dinitrobenzoate?
The CAS number of 4-Hydroxybutyl 3,5-dinitrobenzoate is 80565-17-9.
What is the molecular formula of 4-Hydroxybutyl 3,5-dinitrobenzoate?
The molecular formula of 4-Hydroxybutyl 3,5-dinitrobenzoate is C11H12N2O7.
What is the molecular weight of 4-Hydroxybutyl 3,5-dinitrobenzoate?
The molecular weight of 4-Hydroxybutyl 3,5-dinitrobenzoate is 284.06 g/mol.
Where can I buy 4-Hydroxybutyl 3,5-dinitrobenzoate?
You can request a quote for 4-Hydroxybutyl 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 4-Hydroxybutyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Hydroxybutyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.