Dicyanomethyl acetate
TL;DR: Dicyanomethyl acetate (CAS 7450-57-9) is a chemical compound with molecular formula C5H4N2O2 and molecular weight 124.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dicyanomethyl acetate
Also Known As: dicyanomethyl acetate, acetoxymalononitrile, dicyanomethylacetate, Methyl 2,2-dicyanoacetate, Propanedinitrile, (acetyloxy)-
| Molecular Formula | C5H4N2O2 |
|---|---|
| Molecular Weight | 124.03 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 73.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 124.027275 |
| Heavy Atoms | 9 |
| Complexity | 187.0 |
Chemical Identifiers
| CAS Number | 7450-57-9 |
|---|---|
| SMILES | CC(=O)OC(C#N)C#N |
| InChIKey | NDYMFSJJUOHLFJ-UHFFFAOYSA-N |
Product Overview
Dicyanomethyl acetate (CAS 7450-57-9), with molecular formula C5H4N2O2 and molecular weight 124.03 g/mol. IUPAC: dicyanomethyl acetate.
Chemical Property Profile of Dicyanomethyl acetate
Property Insights of Dicyanomethyl acetate
The XLogP value of -0.1 indicates that Dicyanomethyl acetate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 73.9 Ų falls within the moderate polarity range, balancing permeability and solubility for Dicyanomethyl acetate. Following Lipinski's Rule of Five, Dicyanomethyl acetate 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 Dicyanomethyl acetate?
The CAS number of Dicyanomethyl acetate is 7450-57-9.
What is the molecular formula of Dicyanomethyl acetate?
The molecular formula of Dicyanomethyl acetate is C5H4N2O2.
What is the molecular weight of Dicyanomethyl acetate?
The molecular weight of Dicyanomethyl acetate is 124.03 g/mol.
Where can I buy Dicyanomethyl acetate?
You can request a quote for Dicyanomethyl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dicyanomethyl acetate?
Yes, KEHONG BIO provides custom synthesis services for Dicyanomethyl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.