Ethyl 3-cyanobut-2-enoate
TL;DR: Ethyl 3-cyanobut-2-enoate (CAS 40595-04-8) is a chemical compound with molecular formula C7H9NO2 and molecular weight 139.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-cyanobut-2-enoate
Also Known As: ethyl 3-cyanobut-2-enoate, 2-Butenoic acid,3-cyano-, ethyl ester, (Z)- (9CI)
| Molecular Formula | C7H9NO2 |
|---|---|
| Molecular Weight | 139.06 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 139.06332 |
| Heavy Atoms | 10 |
| Complexity | 197.0 |
Chemical Identifiers
| CAS Number | 40595-04-8 |
|---|---|
| SMILES | CCOC(=O)C=C(C)C#N |
| InChIKey | ZRKOIZAQWIGYPW-UHFFFAOYSA-N |
Product Overview
Ethyl 3-cyanobut-2-enoate (CAS 40595-04-8), with molecular formula C7H9NO2 and molecular weight 139.06 g/mol. IUPAC: ethyl 3-cyanobut-2-enoate.
Chemical Property Profile of Ethyl 3-cyanobut-2-enoate
Property Insights of Ethyl 3-cyanobut-2-enoate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 3-cyanobut-2-enoate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 3-cyanobut-2-enoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3-cyanobut-2-enoate 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-cyanobut-2-enoate?
The CAS number of Ethyl 3-cyanobut-2-enoate is 40595-04-8.
What is the molecular formula of Ethyl 3-cyanobut-2-enoate?
The molecular formula of Ethyl 3-cyanobut-2-enoate is C7H9NO2.
What is the molecular weight of Ethyl 3-cyanobut-2-enoate?
The molecular weight of Ethyl 3-cyanobut-2-enoate is 139.06 g/mol.
Where can I buy Ethyl 3-cyanobut-2-enoate?
You can request a quote for Ethyl 3-cyanobut-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3-cyanobut-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3-cyanobut-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.