Ethyl 2-cyano-3-phenyl-2-butenoate
TL;DR: Ethyl 2-cyano-3-phenyl-2-butenoate (CAS 18300-89-5) is a chemical compound with molecular formula C13H13NO2 and molecular weight 215.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-phenylbut-2-enoate
Also Known As: ethyl 2-cyano-3-phenylbut-2-enoate, Ethyl 2-cyano-3-phenylcrotonate, ETHYL 2-CYANO-3-PHENYL-2-BUTENOATE, ethyl 3-phenyl-2-cyano-2-butenoate, 2-Cyano-3-phenylcrotonic acid ethyl ester
| Molecular Formula | C13H13NO2 |
|---|---|
| Molecular Weight | 215.09 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 215.09464 |
| Heavy Atoms | 16 |
| Complexity | 329.0 |
Chemical Identifiers
| CAS Number | 18300-89-5 |
|---|---|
| SMILES | CCOC(=O)C(=C(C)C1=CC=CC=C1)C#N |
| InChIKey | AJDOTEWSLNGINB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-cyano-3-phenyl-2-butenoate (CAS 18300-89-5), with molecular formula C13H13NO2 and molecular weight 215.09 g/mol. IUPAC: ethyl 2-cyano-3-phenylbut-2-enoate.
Chemical Property Profile of Ethyl 2-cyano-3-phenyl-2-butenoate
Property Insights of Ethyl 2-cyano-3-phenyl-2-butenoate
The XLogP value of 3.1 indicates that Ethyl 2-cyano-3-phenyl-2-butenoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl 2-cyano-3-phenyl-2-butenoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-cyano-3-phenyl-2-butenoate 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-cyano-3-phenyl-2-butenoate?
The CAS number of Ethyl 2-cyano-3-phenyl-2-butenoate is 18300-89-5.
What is the molecular formula of Ethyl 2-cyano-3-phenyl-2-butenoate?
The molecular formula of Ethyl 2-cyano-3-phenyl-2-butenoate is C13H13NO2.
What is the molecular weight of Ethyl 2-cyano-3-phenyl-2-butenoate?
The molecular weight of Ethyl 2-cyano-3-phenyl-2-butenoate is 215.09 g/mol.
Where can I buy Ethyl 2-cyano-3-phenyl-2-butenoate?
You can request a quote for Ethyl 2-cyano-3-phenyl-2-butenoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyano-3-phenyl-2-butenoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-3-phenyl-2-butenoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.