Isopropyl trichloroacetate
TL;DR: Isopropyl trichloroacetate (CAS 3974-99-0) is a chemical compound with molecular formula C5H7Cl3O2 and molecular weight 203.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 2,2,2-trichloroacetate
Also Known As: Isopropyl trichloroacetate, Caswell No. 513, 1-Methylethyl trichloroacetate, isopropyltrichloroacetate, propan-2-yl 2,2,2-trichloroacetate
| Molecular Formula | C5H7Cl3O2 |
|---|---|
| Molecular Weight | 203.95 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 203.95116 |
| Heavy Atoms | 10 |
| Complexity | 127.0 |
Chemical Identifiers
| CAS Number | 3974-99-0 |
|---|---|
| SMILES | CC(C)OC(=O)C(Cl)(Cl)Cl |
| InChIKey | JYXIYFNAIFVCAN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isopropyl trichloroacetate (CAS 3974-99-0), with molecular formula C5H7Cl3O2 and molecular weight 203.95 g/mol. IUPAC: propan-2-yl 2,2,2-trichloroacetate.
Chemical Property Profile of Isopropyl trichloroacetate
Property Insights of Isopropyl trichloroacetate
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isopropyl trichloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, Isopropyl trichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isopropyl trichloroacetate 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 trichloroacetate?
The CAS number of Isopropyl trichloroacetate is 3974-99-0.
What is the molecular formula of Isopropyl trichloroacetate?
The molecular formula of Isopropyl trichloroacetate is C5H7Cl3O2.
What is the molecular weight of Isopropyl trichloroacetate?
The molecular weight of Isopropyl trichloroacetate is 203.95 g/mol.
Where can I buy Isopropyl trichloroacetate?
You can request a quote for Isopropyl trichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isopropyl trichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for Isopropyl trichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.