Ethyl chlorocyanoacetate
TL;DR: Ethyl chlorocyanoacetate (CAS 18964-26-6) is a chemical compound with molecular formula C5H6ClNO2 and molecular weight 147.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-chloro-2-cyanoacetate
Also Known As: Ethyl chlorocyanoacetate, ethyl chloro(cyano)acetate, ethyl 2-chloro-2-cyanoacetate, Acetic acid, chlorocyano-, ethyl ester, 2-Cyano-2-chloroacetic acid ethyl ester
| Molecular Formula | C5H6ClNO2 |
|---|---|
| Molecular Weight | 147.01 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 147.00871 |
| Heavy Atoms | 9 |
| Complexity | 148.0 |
Chemical Identifiers
| CAS Number | 18964-26-6 |
|---|---|
| SMILES | CCOC(=O)C(C#N)Cl |
| InChIKey | XLKNEDJUGDVJDP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl chlorocyanoacetate (CAS 18964-26-6), with molecular formula C5H6ClNO2 and molecular weight 147.01 g/mol. IUPAC: ethyl 2-chloro-2-cyanoacetate.
Chemical Property Profile of Ethyl chlorocyanoacetate
Property Insights of Ethyl chlorocyanoacetate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl chlorocyanoacetate. With a topological polar surface area (TPSA) of 50.1 Ų, Ethyl chlorocyanoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl chlorocyanoacetate 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 Ethyl chlorocyanoacetate?
The CAS number of Ethyl chlorocyanoacetate is 18964-26-6.
What is the molecular formula of Ethyl chlorocyanoacetate?
The molecular formula of Ethyl chlorocyanoacetate is C5H6ClNO2.
What is the molecular weight of Ethyl chlorocyanoacetate?
The molecular weight of Ethyl chlorocyanoacetate is 147.01 g/mol.
Where can I buy Ethyl chlorocyanoacetate?
You can request a quote for Ethyl chlorocyanoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl chlorocyanoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl chlorocyanoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.