Allyl cyanoacetate
TL;DR: Allyl cyanoacetate (CAS 13361-32-5) is a chemical compound with molecular formula C6H7NO2 and molecular weight 125.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
prop-2-enyl 2-cyanoacetate
Also Known As: Allyl cyanoacetate, allyl 2-cyanoacetate, Cyanoacetic Acid Allyl Ester, Allylcynterol, ALLYLCYANOACETATE
| Molecular Formula | C6H7NO2 |
|---|---|
| Molecular Weight | 125.05 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 125.047676 |
| Heavy Atoms | 9 |
| Complexity | 154.0 |
Chemical Identifiers
| CAS Number | 13361-32-5 |
|---|---|
| SMILES | C=CCOC(=O)CC#N |
| InChIKey | WXKCRCGKCOKJEF-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 18 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Allyl cyanoacetate (CAS 13361-32-5), with molecular formula C6H7NO2 and molecular weight 125.05 g/mol. IUPAC: prop-2-enyl 2-cyanoacetate.
Chemical Property Profile of Allyl cyanoacetate
Property Insights of Allyl cyanoacetate
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Allyl cyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Allyl cyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Allyl 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 Allyl cyanoacetate?
The CAS number of Allyl cyanoacetate is 13361-32-5.
What is the molecular formula of Allyl cyanoacetate?
The molecular formula of Allyl cyanoacetate is C6H7NO2.
What is the molecular weight of Allyl cyanoacetate?
The molecular weight of Allyl cyanoacetate is 125.05 g/mol.
Where can I buy Allyl cyanoacetate?
You can request a quote for Allyl cyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Allyl cyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Allyl cyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.