Ethyl 2-nitrohexanoate
TL;DR: Ethyl 2-nitrohexanoate (CAS 5430-52-4) is a chemical compound with molecular formula C8H15NO4 and molecular weight 189.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-nitrohexanoate
Also Known As: ethyl 2-nitrohexanoate, ethyl2-nitrohexanoate, Ethyl a-nitrocaproate, 2-Nitrohexanoic acid ethyl ester, 2-nitro-hexanoic acid ethyl ester
| Molecular Formula | C8H15NO4 |
|---|---|
| Molecular Weight | 189.10 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 72.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 189.10011 |
| Heavy Atoms | 13 |
| Complexity | 175.0 |
Chemical Identifiers
| CAS Number | 5430-52-4 |
|---|---|
| SMILES | CCCCC(C(=O)OCC)[N+](=O)[O-] |
| InChIKey | BOMJMFPCSAPKAO-UHFFFAOYSA-N |
Product Overview
Ethyl 2-nitrohexanoate (CAS 5430-52-4), with molecular formula C8H15NO4 and molecular weight 189.10 g/mol. IUPAC: ethyl 2-nitrohexanoate.
Chemical Property Profile of Ethyl 2-nitrohexanoate
Property Insights of Ethyl 2-nitrohexanoate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-nitrohexanoate. The TPSA of 72.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-nitrohexanoate. Following Lipinski's Rule of Five, Ethyl 2-nitrohexanoate has 0 hydrogen bond donor(s) and 4 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 2-nitrohexanoate?
The CAS number of Ethyl 2-nitrohexanoate is 5430-52-4.
What is the molecular formula of Ethyl 2-nitrohexanoate?
The molecular formula of Ethyl 2-nitrohexanoate is C8H15NO4.
What is the molecular weight of Ethyl 2-nitrohexanoate?
The molecular weight of Ethyl 2-nitrohexanoate is 189.10 g/mol.
Where can I buy Ethyl 2-nitrohexanoate?
You can request a quote for Ethyl 2-nitrohexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-nitrohexanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-nitrohexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.