n-Propyl trichloroacetate
TL;DR: n-Propyl trichloroacetate (CAS 13313-91-2) 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.
propyl 2,2,2-trichloroacetate
Also Known As: n-Propyl trichloroacetate, Propyl trichloroacetate, propyl 2,2,2-trichloroacetate, Propyltrichloracetat, Acetic acid, propyl ester
| Molecular Formula | C5H7Cl3O2 |
|---|---|
| Molecular Weight | 203.95 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 203.95116 |
| Heavy Atoms | 10 |
| Complexity | 119.0 |
Chemical Identifiers
| CAS Number | 13313-91-2 |
|---|---|
| SMILES | CCCOC(=O)C(Cl)(Cl)Cl |
| InChIKey | QWWBZHDIGCDTLY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
n-Propyl trichloroacetate (CAS 13313-91-2), with molecular formula C5H7Cl3O2 and molecular weight 203.95 g/mol. IUPAC: propyl 2,2,2-trichloroacetate.
Chemical Property Profile of n-Propyl trichloroacetate
Property Insights of n-Propyl trichloroacetate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for n-Propyl trichloroacetate. With a topological polar surface area (TPSA) of 26.3 Ų, n-Propyl trichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, n-Propyl 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 n-Propyl trichloroacetate?
The CAS number of n-Propyl trichloroacetate is 13313-91-2.
What is the molecular formula of n-Propyl trichloroacetate?
The molecular formula of n-Propyl trichloroacetate is C5H7Cl3O2.
What is the molecular weight of n-Propyl trichloroacetate?
The molecular weight of n-Propyl trichloroacetate is 203.95 g/mol.
Where can I buy n-Propyl trichloroacetate?
You can request a quote for n-Propyl trichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for n-Propyl trichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for n-Propyl trichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.