Diethyl(2-cyanoethyl)(methyl)propanedioate
TL;DR: Diethyl(2-cyanoethyl)(methyl)propanedioate (CAS 104563-61-3) is a chemical compound with molecular formula C11H17NO4 and molecular weight 227.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
diethyl 2-(2-cyanoethyl)-2-methylpropanedioate
Also Known As: diethyl(2-cyanoethyl)(methyl)propanedioate, diethyl 2-(2-cyanoethyl)-2-methylpropanedioate, Diethyl (2-cyanoethyl)(methyl)propanedioate, 2-Methyl-2-cyanoaethyl-propandisaeure-di-aethylester, Propanedioic acid,2-(2-cyanoethyl)-2-methyl-, 1,3-diethyl ester
| Molecular Formula | C11H17NO4 |
|---|---|
| Molecular Weight | 227.12 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 76.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 227.11575 |
| Heavy Atoms | 16 |
| Complexity | 284.0 |
Chemical Identifiers
| CAS Number | 104563-61-3 |
|---|---|
| SMILES | CCOC(=O)C(C)(CCC#N)C(=O)OCC |
| InChIKey | BQSALDLABOZEBA-UHFFFAOYSA-N |
Product Overview
Diethyl(2-cyanoethyl)(methyl)propanedioate (CAS 104563-61-3), with molecular formula C11H17NO4 and molecular weight 227.12 g/mol. IUPAC: diethyl 2-(2-cyanoethyl)-2-methylpropanedioate.
Chemical Property Profile of Diethyl(2-cyanoethyl)(methyl)propanedioate
Property Insights of Diethyl(2-cyanoethyl)(methyl)propanedioate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Diethyl(2-cyanoethyl)(methyl)propanedioate. The TPSA of 76.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Diethyl(2-cyanoethyl)(methyl)propanedioate. Following Lipinski's Rule of Five, Diethyl(2-cyanoethyl)(methyl)propanedioate 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 Diethyl(2-cyanoethyl)(methyl)propanedioate?
The CAS number of Diethyl(2-cyanoethyl)(methyl)propanedioate is 104563-61-3.
What is the molecular formula of Diethyl(2-cyanoethyl)(methyl)propanedioate?
The molecular formula of Diethyl(2-cyanoethyl)(methyl)propanedioate is C11H17NO4.
What is the molecular weight of Diethyl(2-cyanoethyl)(methyl)propanedioate?
The molecular weight of Diethyl(2-cyanoethyl)(methyl)propanedioate is 227.12 g/mol.
Where can I buy Diethyl(2-cyanoethyl)(methyl)propanedioate?
You can request a quote for Diethyl(2-cyanoethyl)(methyl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Diethyl(2-cyanoethyl)(methyl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for Diethyl(2-cyanoethyl)(methyl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.