Sec-butyl dichloroacetate
TL;DR: Sec-butyl dichloroacetate (CAS 66979-05-3) 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.
butan-2-yl 2,2-dichloroacetate
Also Known As: Sec-butyl dichloroacetate, butan-2-yl 2,2-dichloroacetate, Butan-2-yl dichloroacetate, Sec-butyl dichloroacetate #, Dichloroacetic acid, 2-butyl ester
| Molecular Formula | C6H10Cl2O2 |
|---|---|
| Molecular Weight | 184.01 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 184.00578 |
| Heavy Atoms | 10 |
| Complexity | 114.0 |
Chemical Identifiers
| CAS Number | 66979-05-3 |
|---|---|
| SMILES | CCC(C)OC(=O)C(Cl)Cl |
| InChIKey | IQYVZHJFEAIITM-UHFFFAOYSA-N |
Product Overview
Sec-butyl dichloroacetate (CAS 66979-05-3), with molecular formula C6H10Cl2O2 and molecular weight 184.01 g/mol. IUPAC: butan-2-yl 2,2-dichloroacetate.
Chemical Property Profile of Sec-butyl dichloroacetate
Property Insights of Sec-butyl dichloroacetate
The XLogP value of 3.1 indicates that Sec-butyl dichloroacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Sec-butyl dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Sec-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 Sec-butyl dichloroacetate?
The CAS number of Sec-butyl dichloroacetate is 66979-05-3.
What is the molecular formula of Sec-butyl dichloroacetate?
The molecular formula of Sec-butyl dichloroacetate is C6H10Cl2O2.
What is the molecular weight of Sec-butyl dichloroacetate?
The molecular weight of Sec-butyl dichloroacetate is 184.01 g/mol.
Where can I buy Sec-butyl dichloroacetate?
You can request a quote for Sec-butyl dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Sec-butyl dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Sec-butyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.