1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate
TL;DR: 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate (CAS 22711-92-8) is a chemical compound with molecular formula C11H14N2O4 and molecular weight 238.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2,2-bis(2-cyanoethyl)propanedioate
Also Known As: Dimethyl 2,2-bis(2-cyanoethyl)malonate, 1,3-dimethyl 2,2-bis(2-cyanoethyl)propanedioate, dimethyl 2,2-bis(2-cyanoethyl)propanedioate, dimethyl bis(2-cyanoethyl)malonate, ZERO/008015
| Molecular Formula | C11H14N2O4 |
|---|---|
| Molecular Weight | 238.10 g/mol |
| LogP | 0.1 |
| Topological Polar Surface Area | 100.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 238.09535 |
| Heavy Atoms | 17 |
| Complexity | 347.0 |
Chemical Identifiers
| CAS Number | 22711-92-8 |
|---|---|
| SMILES | COC(=O)C(CCC#N)(CCC#N)C(=O)OC |
| InChIKey | UALIRWVABCZAEH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate (CAS 22711-92-8), with molecular formula C11H14N2O4 and molecular weight 238.10 g/mol. IUPAC: dimethyl 2,2-bis(2-cyanoethyl)propanedioate.
Chemical Property Profile of 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate
Property Insights of 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate
The XLogP value of 0.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate. The TPSA of 100.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate. Following Lipinski's Rule of Five, 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate 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 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate?
The CAS number of 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate is 22711-92-8.
What is the molecular formula of 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate?
The molecular formula of 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate is C11H14N2O4.
What is the molecular weight of 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate?
The molecular weight of 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate is 238.10 g/mol.
Where can I buy 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate?
You can request a quote for 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Dimethyl 2,2-bis(2-cyanoethyl)propanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.