Butyl cyanoacetate
TL;DR: Butyl cyanoacetate (CAS 5459-58-5) is a chemical compound with molecular formula C7H11NO2 and molecular weight 141.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2-cyanoacetate
Also Known As: Butyl cyanoacetate, butyl 2-cyanoacetate, n-Butyl cyanoacetate, Acetic acid, cyano-, butyl ester, Butyl=cyanoacetate
| Molecular Formula | C7H11NO2 |
|---|---|
| Molecular Weight | 141.08 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 141.07898 |
| Heavy Atoms | 10 |
| Complexity | 145.0 |
Chemical Identifiers
| CAS Number | 5459-58-5 |
|---|---|
| SMILES | CCCCOC(=O)CC#N |
| InChIKey | DJACTCNGCHPGOI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl cyanoacetate (CAS 5459-58-5), with molecular formula C7H11NO2 and molecular weight 141.08 g/mol. IUPAC: butyl 2-cyanoacetate.
Chemical Property Profile of Butyl cyanoacetate
Property Insights of Butyl cyanoacetate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Butyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl cyanoacetate has 0 hydrogen bond donor(s) and 3 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 Butyl cyanoacetate?
The CAS number of Butyl cyanoacetate is 5459-58-5.
What is the molecular formula of Butyl cyanoacetate?
The molecular formula of Butyl cyanoacetate is C7H11NO2.
What is the molecular weight of Butyl cyanoacetate?
The molecular weight of Butyl cyanoacetate is 141.08 g/mol.
Where can I buy Butyl cyanoacetate?
You can request a quote for Butyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Butyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.