Ethyl 2-cyanoacetoacetate
TL;DR: Ethyl 2-cyanoacetoacetate (CAS 634-55-9) is a chemical compound with molecular formula CCOC(=O)C(C#N)C(=O)C and molecular weight 155.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-cyano-3-oxobutanoate
Also Known As: Ethyl 2-cyanoacetoacetate, Ethyl 2-cyano-3-oxobutanoate, Ethyl2-acetylcyanoacetate, ETHYL 2-ACETYLCYANOACETATE, Ethyl a-cyanoacetoacetate
| Molecular Formula | CCOC(=O)C(C#N)C(=O)C |
|---|---|
| Molecular Weight | 155.06 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 67.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 155.05824 |
| Heavy Atoms | 11 |
| Complexity | 213.0 |
Chemical Identifiers
| CAS Number | 634-55-9 |
|---|---|
| SMILES | CCOC(=O)C(C#N)C(=O)C |
| InChIKey | NWOKVFOTWMZMHL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-cyanoacetoacetate (CAS 634-55-9), with molecular formula CCOC(=O)C(C#N)C(=O)C and molecular weight 155.06 g/mol. IUPAC: ethyl 2-cyano-3-oxobutanoate.
Chemical Property Profile of Ethyl 2-cyanoacetoacetate
Property Insights of Ethyl 2-cyanoacetoacetate
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-cyanoacetoacetate. The TPSA of 67.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-cyanoacetoacetate. Following Lipinski's Rule of Five, Ethyl 2-cyanoacetoacetate 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 2-cyanoacetoacetate?
The CAS number of Ethyl 2-cyanoacetoacetate is 634-55-9.
What is the molecular formula of Ethyl 2-cyanoacetoacetate?
The molecular formula of Ethyl 2-cyanoacetoacetate is CCOC(=O)C(C#N)C(=O)C.
What is the molecular weight of Ethyl 2-cyanoacetoacetate?
The molecular weight of Ethyl 2-cyanoacetoacetate is 155.06 g/mol.
Where can I buy Ethyl 2-cyanoacetoacetate?
You can request a quote for Ethyl 2-cyanoacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-cyanoacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-cyanoacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.