Ethyl 2-cyanohexanoate
TL;DR: Ethyl 2-cyanohexanoate (CAS 7391-39-1) is a chemical compound with molecular formula C9H15NO2 and molecular weight 169.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyanohexanoate
Also Known As: Ethyl 2-cyanohexanoate, Hexanoic acid,2-cyano-, ethyl ester, ethyl 2-butylcyanoacetate, Hexanoic acid, ethyl ester, Hexanoic acid, 2-cyano-, ethyl ester
| Molecular Formula | C9H15NO2 |
|---|---|
| Molecular Weight | 169.11 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 169.11028 |
| Heavy Atoms | 12 |
| Complexity | 180.0 |
Chemical Identifiers
| CAS Number | 7391-39-1 |
|---|---|
| SMILES | CCCCC(C#N)C(=O)OCC |
| InChIKey | YMUSKLAPOQSFAH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-cyanohexanoate (CAS 7391-39-1), with molecular formula C9H15NO2 and molecular weight 169.11 g/mol. IUPAC: ethyl 2-cyanohexanoate.
Chemical Property Profile of Ethyl 2-cyanohexanoate
Property Insights of Ethyl 2-cyanohexanoate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyanohexanoate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 2-cyanohexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyanohexanoate has 0 hydrogen bond donor(s) and 3 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-cyanohexanoate?
The CAS number of Ethyl 2-cyanohexanoate is 7391-39-1.
What is the molecular formula of Ethyl 2-cyanohexanoate?
The molecular formula of Ethyl 2-cyanohexanoate is C9H15NO2.
What is the molecular weight of Ethyl 2-cyanohexanoate?
The molecular weight of Ethyl 2-cyanohexanoate is 169.11 g/mol.
Where can I buy Ethyl 2-cyanohexanoate?
You can request a quote for Ethyl 2-cyanohexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyanohexanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyanohexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.