Butyl dichloroacetate
TL;DR: Butyl dichloroacetate (CAS 29003-73-4) is a chemical compound with molecular formula C6H10Cl2O2 and molecular weight 184.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 2,2-dichloroacetate
Also Known As: Butyl dichloroacetate, butyl 2,2-dichloroacetate, butyldichloroacetate, Dichloroacetic acid butyl ester, n-butyl dichloroacetate
| Molecular Formula | C6H10Cl2O2 |
|---|---|
| Molecular Weight | 184.01 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 184.00578 |
| Heavy Atoms | 10 |
| Complexity | 104.0 |
Chemical Identifiers
| CAS Number | 29003-73-4 |
|---|---|
| SMILES | CCCCOC(=O)C(Cl)Cl |
| InChIKey | MASXONVJEAXEIV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butyl dichloroacetate (CAS 29003-73-4), with molecular formula C6H10Cl2O2 and molecular weight 184.01 g/mol. IUPAC: butyl 2,2-dichloroacetate.
Chemical Property Profile of Butyl dichloroacetate
Property Insights of Butyl dichloroacetate
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butyl dichloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Butyl dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butyl dichloroacetate has 0 hydrogen bond donor(s) and 2 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 dichloroacetate?
The CAS number of Butyl dichloroacetate is 29003-73-4.
What is the molecular formula of Butyl dichloroacetate?
The molecular formula of Butyl dichloroacetate is C6H10Cl2O2.
What is the molecular weight of Butyl dichloroacetate?
The molecular weight of Butyl dichloroacetate is 184.01 g/mol.
Where can I buy Butyl dichloroacetate?
You can request a quote for Butyl dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Butyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.