Ethyl 3-cyanobutanoate
TL;DR: Ethyl 3-cyanobutanoate (CAS 22584-00-5) is a chemical compound with molecular formula C7H11NO2 and molecular weight 141.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-cyanobutanoate
Also Known As: Ethyl 3-cyanobutanoate, Ethyl 3-cyanobutanoate #, 3-Cyanobutyric acid ethyl ester, ETHYL 3-CYANO-3-METHYLPROPANOATE, 3-Cyano-3-methyl-propionic acid, ethyl ester
| Molecular Formula | C7H11NO2 |
|---|---|
| Molecular Weight | 141.08 g/mol |
| LogP | 0.7 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 141.07898 |
| Heavy Atoms | 10 |
| Complexity | 156.0 |
Chemical Identifiers
| CAS Number | 22584-00-5 |
|---|---|
| SMILES | CCOC(=O)CC(C)C#N |
| InChIKey | HNRANOZSFPYDHH-UHFFFAOYSA-N |
Product Overview
Ethyl 3-cyanobutanoate (CAS 22584-00-5), with molecular formula C7H11NO2 and molecular weight 141.08 g/mol. IUPAC: ethyl 3-cyanobutanoate.
Chemical Property Profile of Ethyl 3-cyanobutanoate
Property Insights of Ethyl 3-cyanobutanoate
The XLogP value of 0.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-cyanobutanoate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 3-cyanobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-cyanobutanoate 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 3-cyanobutanoate?
The CAS number of Ethyl 3-cyanobutanoate is 22584-00-5.
What is the molecular formula of Ethyl 3-cyanobutanoate?
The molecular formula of Ethyl 3-cyanobutanoate is C7H11NO2.
What is the molecular weight of Ethyl 3-cyanobutanoate?
The molecular weight of Ethyl 3-cyanobutanoate is 141.08 g/mol.
Where can I buy Ethyl 3-cyanobutanoate?
You can request a quote for Ethyl 3-cyanobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-cyanobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-cyanobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.