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Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate
TL;DR: Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate (CAS 141593-49-9) is a chemical compound with molecular formula C12H16N2O2 and molecular weight 220.12119 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-cyanoacetate
Also Known As: ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate, AE-641/00361052, (E)-ethyl 2-cyano-2-(quinuclidin-3-ylidene)acetate, ethyl (2E)-2-(1-azabicyclo[2.2.2]octan-3-ylidene)-2-cyanoacetate, ethyl(1-azabicyclo[2.2.2]octan-3-ylidene)cyanoacetate
Technical Specifications
| Molecular Formula | C12H16N2O2 |
| Molecular Weight | 220.12119 g/mol |
| XLogP | 0.6 |
| Topological Polar Surface Area (TPSA) | 53.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 220.12119 Da |
| Heavy Atoms | 16 |
| Complexity | 370.0 |
| SMILES | CCOC(=O)/C(=C\1/CN2CCC1CC2)/C#N |
| InChIKey | WRCZZMYKSMOYBK-KHPPLWFESA-N |
Chemical Property Profile of Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate
Property Insights of Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate. With a topological polar surface area (TPSA) of 53.3 Ų, Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate 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
What is the CAS number of Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate?
The CAS number of Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate is 141593-49-9.
What is the molecular formula of Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate?
The molecular formula of Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate is C12H16N2O2.
What is the molecular weight of Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate?
The molecular weight of Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate is 220.12119 g/mol.
Where can I buy Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate?
You can request a quote for Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate?
Yes, CoreyChem provides custom synthesis services for Ethyl 1-azabicyclo[2.2.2]oct-3-ylidene(cyano)acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.