ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate
TL;DR: ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate (CAS 53583-54-3) is a chemical compound with molecular formula C12H18N2O2 and molecular weight 222.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl (2Z)-2-cyano-2-(1-methylazepan-2-ylidene)acetate
Also Known As: ethyl cyano(1-methyl-2-azepanylidene)acetate, AH-262/34343011, ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate, (Z)-ethyl 2-cyano-2-(1-methylazepan-2-ylidene)acetate, ethyl (2Z)-2-cyano-2-(1-methylazepan-2-ylidene)acetate
| Molecular Formula | C12H18N2O2 |
|---|---|
| Molecular Weight | 222.14 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 53.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 222.13683 |
| Heavy Atoms | 16 |
| Complexity | 338.0 |
Chemical Identifiers
| CAS Number | 53583-54-3 |
|---|---|
| SMILES | CCOC(=O)/C(=C\1/CCCCCN1C)/C#N |
| InChIKey | XKJCLSCLYLWEIS-KHPPLWFESA-N |
Product Overview
ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate (CAS 53583-54-3), with molecular formula C12H18N2O2 and molecular weight 222.14 g/mol. IUPAC: ethyl (2Z)-2-cyano-2-(1-methylazepan-2-ylidene)acetate.
Chemical Property Profile of ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate
Property Insights of ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate. With a topological polar surface area (TPSA) of 53.3 Ų, ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate 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 (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate?
The CAS number of ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate is 53583-54-3.
What is the molecular formula of ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate?
The molecular formula of ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate is C12H18N2O2.
What is the molecular weight of ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate?
The molecular weight of ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate is 222.14 g/mol.
Where can I buy ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate?
You can request a quote for ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate?
Yes, KEHONG BIO provides custom synthesis services for ethyl (2Z)-cyano(1-methylazepan-2-ylidene)ethanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.