Isobutyl dichloroacetate
TL;DR: Isobutyl dichloroacetate (CAS 37079-08-6) 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.
2-methylpropyl 2,2-dichloroacetate
Also Known As: Isobutyl dichloroacetate, Isobutyl dichloroacetate #, 2-methylpropyl 2,2-dichloroacetate, 2-Methylpropyl dichloroacetate, Dichloroacetic acid 2-methylpropyl ester
| Molecular Formula | C6H10Cl2O2 |
|---|---|
| Molecular Weight | 184.01 g/mol |
| LogP | 2.8 |
| 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 | 112.0 |
Chemical Identifiers
| CAS Number | 37079-08-6 |
|---|---|
| SMILES | CC(C)COC(=O)C(Cl)Cl |
| InChIKey | XLKJPQKUATYFQJ-UHFFFAOYSA-N |
Product Overview
Isobutyl dichloroacetate (CAS 37079-08-6), with molecular formula C6H10Cl2O2 and molecular weight 184.01 g/mol. IUPAC: 2-methylpropyl 2,2-dichloroacetate.
Chemical Property Profile of Isobutyl dichloroacetate
Property Insights of Isobutyl dichloroacetate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl dichloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Isobutyl dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl 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 Isobutyl dichloroacetate?
The CAS number of Isobutyl dichloroacetate is 37079-08-6.
What is the molecular formula of Isobutyl dichloroacetate?
The molecular formula of Isobutyl dichloroacetate is C6H10Cl2O2.
What is the molecular weight of Isobutyl dichloroacetate?
The molecular weight of Isobutyl dichloroacetate is 184.01 g/mol.
Where can I buy Isobutyl dichloroacetate?
You can request a quote for Isobutyl dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.