Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate
TL;DR: Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate (CAS 162956-90-3) is a chemical compound with molecular formula C9H11NO5 and molecular weight 213.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-cyano-3-(2-oxoethyl)butanedioate
Also Known As: Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate, Butanedioic acid, 2-cyano-3-(2-oxoethyl)-, dimethyl ester (9CI)
| Molecular Formula | C9H11NO5 |
|---|---|
| Molecular Weight | 213.06 g/mol |
| LogP | -0.32262 |
| Topological Polar Surface Area | 93.46 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 213.06372 |
| Heavy Atoms | 15 |
| Complexity | 293.36804 |
Chemical Identifiers
| CAS Number | 162956-90-3 |
|---|---|
| SMILES | COC(=O)C(CC=O)C(C#N)C(=O)OC |
Product Overview
Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate (CAS 162956-90-3), with molecular formula C9H11NO5 and molecular weight 213.06 g/mol. IUPAC: dimethyl 2-cyano-3-(2-oxoethyl)butanedioate.
Chemical Property Profile of Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate
Property Insights of Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate
The XLogP value of -0.32262 indicates that Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 93.46 Ų falls within the moderate polarity range, balancing permeability and solubility for Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate. Following Lipinski's Rule of Five, Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate has 0 hydrogen bond donor(s) and 6 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 Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate?
The CAS number of Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate is 162956-90-3.
What is the molecular formula of Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate?
The molecular formula of Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate is C9H11NO5.
What is the molecular weight of Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate?
The molecular weight of Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate is 213.06 g/mol.
Where can I buy Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate?
You can request a quote for Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 2-cyano-3-(2-oxoethyl)butanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.