Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate
TL;DR: Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate (CAS 12396-27-9) is a chemical compound with molecular formula C12H16N2O3 and molecular weight 236.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2,2-bis(2-cyanoethyl)-3-oxobutanoate
Also Known As: Maybridge1_002614, 2, ETHYL ESTER, DivK1c_001366, ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate, ethyl 2,2-bis(2-cyanoethyl)-3-oxobutanoate
| Molecular Formula | C12H16N2O3 |
|---|---|
| Molecular Weight | 236.12 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 91.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 236.11609 |
| Heavy Atoms | 17 |
| Complexity | 363.0 |
Chemical Identifiers
| CAS Number | 12396-27-9 |
|---|---|
| SMILES | CCOC(=O)C(CCC#N)(CCC#N)C(=O)C |
| InChIKey | QGRUOYKBWHYSJE-UHFFFAOYSA-N |
Product Overview
Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate (CAS 12396-27-9), with molecular formula C12H16N2O3 and molecular weight 236.12 g/mol. IUPAC: ethyl 2,2-bis(2-cyanoethyl)-3-oxobutanoate.
Chemical Property Profile of Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate
Property Insights of Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate. The TPSA of 91.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate. Following Lipinski's Rule of Five, Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate has 0 hydrogen bond donor(s) and 5 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 2,2-di(2-cyanoethyl)-3-oxobutanoate?
The CAS number of Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate is 12396-27-9.
What is the molecular formula of Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate?
The molecular formula of Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate is C12H16N2O3.
What is the molecular weight of Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate?
The molecular weight of Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate is 236.12 g/mol.
Where can I buy Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate?
You can request a quote for Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2,2-di(2-cyanoethyl)-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.