Ethyl cyanoacetate
TL;DR: Ethyl cyanoacetate (CAS 105-56-6) is a chemical compound with molecular formula C5H7NO2 and molecular weight 113.047676 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 2-cyanoacetate
Also Known As: ETHYL CYANOACETATE, Ethyl 2-cyanoacetate, Ethyl cyanacetate, Cyanoacetic ester, Ethyl cyanoethanoate
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C5H7NO2 |
| Molecular Weight | 113.047676 g/mol |
| XLogP | 0.4 |
| Topological Polar Surface Area (TPSA) | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 113.047676 Da |
| Heavy Atoms | 8 |
| Complexity | 122.0 |
| Melting Point | -22.5 °C |
| Boiling Point | 205 °C |
| Density | 1.0654 g/cu cm at 20 °C |
| Flash Point | 230 °F (NFPA, 2010) |
| Vapor Pressure | 0.03 [mmHg] |
| Refractive Index | Index of refraction = 1.4175 at 20 °C/D |
| Solubility | Very soluble in ethyl ether, ethanol |
| SMILES | CCOC(=O)CC#N |
| InChIKey | ZIUSEGSNTOUIPT-UHFFFAOYSA-N |
Chemical Property Profile of Ethyl cyanoacetate
Property Insights of Ethyl cyanoacetate
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl cyanoacetate 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
What is the CAS number of Ethyl cyanoacetate?
The CAS number of Ethyl cyanoacetate is 105-56-6.
What is the molecular formula of Ethyl cyanoacetate?
The molecular formula of Ethyl cyanoacetate is C5H7NO2.
What is the molecular weight of Ethyl cyanoacetate?
The molecular weight of Ethyl cyanoacetate is 113.047676 g/mol.
Where can I buy Ethyl cyanoacetate?
You can request a quote for Ethyl cyanoacetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl cyanoacetate?
Yes, CoreyChem provides custom synthesis services for Ethyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.