Ethyl 2-cyano-3-oxo-3-phenylpropanoate
TL;DR: Ethyl 2-cyano-3-oxo-3-phenylpropanoate (CAS 1611-02-5) is a chemical compound with molecular formula C12H11NO3 and molecular weight 217.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-oxo-3-phenylpropanoate
Also Known As: ethyl 2-cyano-3-oxo-3-phenylpropanoate, ethyl benzoylcyanoacetate, ethylbenzoylcyanoacetate, Aethyl-Benzoylcyanacetat, ethyl2-cyano-3-oxo-3-phenylpropanoate
| Molecular Formula | C12H11NO3 |
|---|---|
| Molecular Weight | 217.07 g/mol |
| LogP | 1.57218 |
| Topological Polar Surface Area | 67.16 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 217.0739 |
| Heavy Atoms | 16 |
| Complexity | 419.64005 |
Chemical Identifiers
| CAS Number | 1611-02-5 |
|---|---|
| SMILES | CCOC(=O)C(C#N)C(=O)C1=CC=CC=C1 |
Product Overview
Ethyl 2-cyano-3-oxo-3-phenylpropanoate (CAS 1611-02-5), with molecular formula C12H11NO3 and molecular weight 217.07 g/mol. IUPAC: ethyl 2-cyano-3-oxo-3-phenylpropanoate.
Chemical Property Profile of Ethyl 2-cyano-3-oxo-3-phenylpropanoate
Property Insights of Ethyl 2-cyano-3-oxo-3-phenylpropanoate
The XLogP value of 1.57218 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyano-3-oxo-3-phenylpropanoate. The TPSA of 67.16 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-cyano-3-oxo-3-phenylpropanoate. Following Lipinski's Rule of Five, Ethyl 2-cyano-3-oxo-3-phenylpropanoate has 0 hydrogen bond donor(s) and 4 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-oxo-3-phenylpropanoate?
The CAS number of Ethyl 2-cyano-3-oxo-3-phenylpropanoate is 1611-02-5.
What is the molecular formula of Ethyl 2-cyano-3-oxo-3-phenylpropanoate?
The molecular formula of Ethyl 2-cyano-3-oxo-3-phenylpropanoate is C12H11NO3.
What is the molecular weight of Ethyl 2-cyano-3-oxo-3-phenylpropanoate?
The molecular weight of Ethyl 2-cyano-3-oxo-3-phenylpropanoate is 217.07 g/mol.
Where can I buy Ethyl 2-cyano-3-oxo-3-phenylpropanoate?
You can request a quote for Ethyl 2-cyano-3-oxo-3-phenylpropanoate 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-oxo-3-phenylpropanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyano-3-oxo-3-phenylpropanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.