Ethyl phenylcyanoacetate
TL;DR: Ethyl phenylcyanoacetate (CAS 4553-07-5) is a chemical compound with molecular formula C11H11NO2 and molecular weight 189.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-2-phenylacetate
Also Known As: Ethyl phenylcyanoacetate, Ethyl 2-cyano-2-phenylacetate, Ethyl cyanophenylacetate, ethyl cyano(phenyl)acetate, Phenylcyanoacetic acid ethyl ester
| Molecular Formula | C11H11NO2 |
|---|---|
| Molecular Weight | 189.08 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 189.07898 |
| Heavy Atoms | 14 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 4553-07-5 |
|---|---|
| SMILES | CCOC(=O)C(C#N)C1=CC=CC=C1 |
| InChIKey | SXIRJEDGTAKGKU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 12 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl phenylcyanoacetate (CAS 4553-07-5), with molecular formula C11H11NO2 and molecular weight 189.08 g/mol. IUPAC: ethyl 2-cyano-2-phenylacetate.
Chemical Property Profile of Ethyl phenylcyanoacetate
Property Insights of Ethyl phenylcyanoacetate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl phenylcyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl phenylcyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl phenylcyanoacetate 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 phenylcyanoacetate?
The CAS number of Ethyl phenylcyanoacetate is 4553-07-5.
What is the molecular formula of Ethyl phenylcyanoacetate?
The molecular formula of Ethyl phenylcyanoacetate is C11H11NO2.
What is the molecular weight of Ethyl phenylcyanoacetate?
The molecular weight of Ethyl phenylcyanoacetate is 189.08 g/mol.
Where can I buy Ethyl phenylcyanoacetate?
You can request a quote for Ethyl phenylcyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl phenylcyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl phenylcyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.