Isopropyl dichloroacetate
TL;DR: Isopropyl dichloroacetate (CAS 25006-60-4) is a chemical compound with molecular formula C5H8Cl2O2 and molecular weight 169.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2,2-dichloroacetate
Also Known As: Isopropyl dichloroacetate, propan-2-yl 2,2-dichloroacetate, isopropyl 2,2-dichloroacetate, Vildagliptin Impurity 50, Propan-2-yl dichloroacetate
| Molecular Formula | C5H8Cl2O2 |
|---|---|
| Molecular Weight | 169.99 g/mol |
| LogP | 2.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 169.99013 |
| Heavy Atoms | 9 |
| Complexity | 101.0 |
Chemical Identifiers
| CAS Number | 25006-60-4 |
|---|---|
| SMILES | CC(C)OC(=O)C(Cl)Cl |
| InChIKey | JBTISLVNJCYZCH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl dichloroacetate (CAS 25006-60-4), with molecular formula C5H8Cl2O2 and molecular weight 169.99 g/mol. IUPAC: propan-2-yl 2,2-dichloroacetate.
Chemical Property Profile of Isopropyl dichloroacetate
Property Insights of Isopropyl dichloroacetate
The XLogP value of 2.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl dichloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl 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 Isopropyl dichloroacetate?
The CAS number of Isopropyl dichloroacetate is 25006-60-4.
What is the molecular formula of Isopropyl dichloroacetate?
The molecular formula of Isopropyl dichloroacetate is C5H8Cl2O2.
What is the molecular weight of Isopropyl dichloroacetate?
The molecular weight of Isopropyl dichloroacetate is 169.99 g/mol.
Where can I buy Isopropyl dichloroacetate?
You can request a quote for Isopropyl dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.