Pentyl 3,5-dinitrobenzoate
TL;DR: Pentyl 3,5-dinitrobenzoate (CAS 10478-03-2) is a chemical compound with molecular formula C12H14N2O6 and molecular weight 282.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentyl 3,5-dinitrobenzoate
Also Known As: pentyl 3,5-dinitrobenzoate, Benzoic acid, 3,5-dinitro-, pentyl ester, 3,5-Dinitrobenzoesaureamylester, 3,5-dinitro-benzoic acid pentyl ester
| Molecular Formula | C12H14N2O6 |
|---|---|
| Molecular Weight | 282.09 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 282.08517 |
| Heavy Atoms | 20 |
| Complexity | 340.0 |
Chemical Identifiers
| CAS Number | 10478-03-2 |
|---|---|
| SMILES | CCCCCOC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | KVRKVNNGYVWNGH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentyl 3,5-dinitrobenzoate (CAS 10478-03-2), with molecular formula C12H14N2O6 and molecular weight 282.09 g/mol. IUPAC: pentyl 3,5-dinitrobenzoate.
Chemical Property Profile of Pentyl 3,5-dinitrobenzoate
Property Insights of Pentyl 3,5-dinitrobenzoate
The XLogP value of 3.8 indicates that Pentyl 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 Pentyl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, Pentyl 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 Pentyl 3,5-dinitrobenzoate?
The CAS number of Pentyl 3,5-dinitrobenzoate is 10478-03-2.
What is the molecular formula of Pentyl 3,5-dinitrobenzoate?
The molecular formula of Pentyl 3,5-dinitrobenzoate is C12H14N2O6.
What is the molecular weight of Pentyl 3,5-dinitrobenzoate?
The molecular weight of Pentyl 3,5-dinitrobenzoate is 282.09 g/mol.
Where can I buy Pentyl 3,5-dinitrobenzoate?
You can request a quote for Pentyl 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 Pentyl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for Pentyl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.