(S)-3-Cyano-5-methylhexanoic acid ethyl ester
TL;DR: (S)-3-Cyano-5-methylhexanoic acid ethyl ester (CAS 181289-39-4) is a chemical compound with molecular formula C10H17NO2 and molecular weight 183.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (3S)-3-cyano-5-methylhexanoate
Also Known As: Pregabalin Impurity 70, Ethyl (S)-3-cyano-5-methylhexanoate, Pregabalin Impurity 78, ethyl (3S)-3-cyano-5-methylhexanoate, (S)-3-Cyano-5-methylhexanoic acid ethyl ester
| Molecular Formula | C10H17NO2 |
|---|---|
| Molecular Weight | 183.13 g/mol |
| LogP | 2.12548 |
| Topological Polar Surface Area | 50.09 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 183.12593 |
| Heavy Atoms | 13 |
| Complexity | 193.59164 |
Chemical Identifiers
| CAS Number | 181289-39-4 |
|---|---|
| SMILES | CCOC(=O)C[C@H](CC(C)C)C#N |
Product Overview
(S)-3-Cyano-5-methylhexanoic acid ethyl ester (CAS 181289-39-4), with molecular formula C10H17NO2 and molecular weight 183.13 g/mol. IUPAC: ethyl (3S)-3-cyano-5-methylhexanoate.
Chemical Property Profile of (S)-3-Cyano-5-methylhexanoic acid ethyl ester
Property Insights of (S)-3-Cyano-5-methylhexanoic acid ethyl ester
The XLogP value of 2.12548 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (S)-3-Cyano-5-methylhexanoic acid ethyl ester. With a topological polar surface area (TPSA) of 50.09 Ų, (S)-3-Cyano-5-methylhexanoic acid ethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (S)-3-Cyano-5-methylhexanoic acid ethyl ester 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 (S)-3-Cyano-5-methylhexanoic acid ethyl ester?
The CAS number of (S)-3-Cyano-5-methylhexanoic acid ethyl ester is 181289-39-4.
What is the molecular formula of (S)-3-Cyano-5-methylhexanoic acid ethyl ester?
The molecular formula of (S)-3-Cyano-5-methylhexanoic acid ethyl ester is C10H17NO2.
What is the molecular weight of (S)-3-Cyano-5-methylhexanoic acid ethyl ester?
The molecular weight of (S)-3-Cyano-5-methylhexanoic acid ethyl ester is 183.13 g/mol.
Where can I buy (S)-3-Cyano-5-methylhexanoic acid ethyl ester?
You can request a quote for (S)-3-Cyano-5-methylhexanoic acid ethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-3-Cyano-5-methylhexanoic acid ethyl ester?
Yes, KEHONG BIO provides custom synthesis services for (S)-3-Cyano-5-methylhexanoic acid ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.