氰乙酸乙酯
TL;DR: 氰乙酸乙酯 (CAS 105-56-6) is a chemical compound with molecular formula C5H7NO2 and molecular weight 113.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
氰乙酸乙酯
ethyl 2-cyanoacetate
Also Known As: ETHYL CYANOACETATE, Ethyl 2-cyanoacetate, Ethyl cyanacetate, Cyanoacetic ester, Ethyl cyanoethanoate
| Molecular Formula | C5H7NO2 |
|---|---|
| Molecular Weight | 113.05 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 113.047676 |
| Heavy Atoms | 8 |
| Complexity | 122.0 |
| Melting Point | -22.5 °C |
| Boiling Point | 205 °C |
| Density | 1.0654 g/cu cm at 20 °C |
| Solubility | Very soluble in ethyl ether, ethanol |
| Flash Point | 110.0 °C (NFPA, 2010) |
| Vapor Pressure | 0.03 [mmHg] |
| Refractive Index | = 1.4175 at 20 °C |
Chemical Identifiers
| CAS Number | 105-56-6 |
|---|---|
| SMILES | CCOC(=O)CC#N |
| InChIKey | ZIUSEGSNTOUIPT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
氰乙酸乙酯 (CAS 105-56-6), with molecular formula C5H7NO2 and molecular weight 113.05 g/mol. IUPAC: ethyl 2-cyanoacetate.
Chemical Property Profile of 氰乙酸乙酯
Property Insights of 氰乙酸乙酯
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 氰乙酸乙酯. With a topological polar surface area (TPSA) of 50.1 Ų, 氰乙酸乙酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 氰乙酸乙酯 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 氰乙酸乙酯?
The CAS number of 氰乙酸乙酯 is 105-56-6.
What is the molecular formula of 氰乙酸乙酯?
The molecular formula of 氰乙酸乙酯 is C5H7NO2.
What is the molecular weight of 氰乙酸乙酯?
The molecular weight of 氰乙酸乙酯 is 113.05 g/mol.
Where can I buy 氰乙酸乙酯?
You can request a quote for 氰乙酸乙酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 氰乙酸乙酯?
Yes, KEHONG BIO provides custom synthesis services for 氰乙酸乙酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.