Ethyl 4,4-dinitrovalerate
TL;DR: Ethyl 4,4-dinitrovalerate (CAS 6921-11-5) is a chemical compound with molecular formula C7H12N2O6 and molecular weight 220.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,4-dinitropentanoate
Also Known As: ethyl 4,4-dinitropentanoate, Ethyl 4,4-dinitrovalerate, ethyl4,4-dinitrovalerate, 4,4-Dinitropentanoicacidethylester, 4,4-Dinitropentanoic acid ethyl ester
| Molecular Formula | C7H12N2O6 |
|---|---|
| Molecular Weight | 220.07 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 220.06953 |
| Heavy Atoms | 15 |
| Complexity | 252.0 |
Chemical Identifiers
| CAS Number | 6921-11-5 |
|---|---|
| SMILES | CCOC(=O)CCC(C)([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | GERAAQRTSQGECN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4,4-dinitrovalerate (CAS 6921-11-5), with molecular formula C7H12N2O6 and molecular weight 220.07 g/mol. IUPAC: ethyl 4,4-dinitropentanoate.
Chemical Property Profile of Ethyl 4,4-dinitrovalerate
Property Insights of Ethyl 4,4-dinitrovalerate
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4,4-dinitrovalerate. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 4,4-dinitrovalerate. Following Lipinski's Rule of Five, Ethyl 4,4-dinitrovalerate 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 Ethyl 4,4-dinitrovalerate?
The CAS number of Ethyl 4,4-dinitrovalerate is 6921-11-5.
What is the molecular formula of Ethyl 4,4-dinitrovalerate?
The molecular formula of Ethyl 4,4-dinitrovalerate is C7H12N2O6.
What is the molecular weight of Ethyl 4,4-dinitrovalerate?
The molecular weight of Ethyl 4,4-dinitrovalerate is 220.07 g/mol.
Where can I buy Ethyl 4,4-dinitrovalerate?
You can request a quote for Ethyl 4,4-dinitrovalerate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4,4-dinitrovalerate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4,4-dinitrovalerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.