Ethyl 4,4,4-trichloro-3-oxobutyrate
TL;DR: Ethyl 4,4,4-trichloro-3-oxobutyrate (CAS 3702-98-5) is a chemical compound with molecular formula C6H7Cl3O3 and molecular weight 231.95 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 4,4,4-trichloro-3-oxobutanoate
Also Known As: Ethyl 4,4,4-trichloroacetoacetate, Ethyl 4,4,4-trichloro-3-oxobutanoate, 5-Hydroxy-2-tetralone, 4,4,4-Trichloroacetoacetic Acid Ethyl Ester, Ethyl 4,4,4-trichloro-3-oxobutyrate
| Molecular Formula | C6H7Cl3O3 |
|---|---|
| Molecular Weight | 231.95 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 231.94608 |
| Heavy Atoms | 12 |
| Complexity | 185.0 |
Chemical Identifiers
| CAS Number | 3702-98-5 |
|---|---|
| SMILES | CCOC(=O)CC(=O)C(Cl)(Cl)Cl |
| InChIKey | XGIRWPYENXRJMZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 4,4,4-trichloro-3-oxobutyrate (CAS 3702-98-5), with molecular formula C6H7Cl3O3 and molecular weight 231.95 g/mol. IUPAC: ethyl 4,4,4-trichloro-3-oxobutanoate.
Chemical Property Profile of Ethyl 4,4,4-trichloro-3-oxobutyrate
Property Insights of Ethyl 4,4,4-trichloro-3-oxobutyrate
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 4,4,4-trichloro-3-oxobutyrate. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 4,4,4-trichloro-3-oxobutyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4,4,4-trichloro-3-oxobutyrate has 0 hydrogen bond donor(s) and 3 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 Ethyl 4,4,4-trichloro-3-oxobutyrate?
The CAS number of Ethyl 4,4,4-trichloro-3-oxobutyrate is 3702-98-5.
What is the molecular formula of Ethyl 4,4,4-trichloro-3-oxobutyrate?
The molecular formula of Ethyl 4,4,4-trichloro-3-oxobutyrate is C6H7Cl3O3.
What is the molecular weight of Ethyl 4,4,4-trichloro-3-oxobutyrate?
The molecular weight of Ethyl 4,4,4-trichloro-3-oxobutyrate is 231.95 g/mol.
Where can I buy Ethyl 4,4,4-trichloro-3-oxobutyrate?
You can request a quote for Ethyl 4,4,4-trichloro-3-oxobutyrate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4,4,4-trichloro-3-oxobutyrate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4,4,4-trichloro-3-oxobutyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.