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Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate
TL;DR: Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate (CAS 19411-80-4) is a chemical compound with molecular formula C13H13ClO3 and molecular weight 252.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(4-chlorophenyl)methylidene]-3-oxobutanoate
Also Known As: Baclofen Impurity 7, Baclofen Impurity 8, ethyl 2-[(4-chlorophenyl)methylidene]-3-oxobutanoate, Butanoic acid, 2-[(4-chlorophenyl)methylene]-3-oxo-, ethyl ester, 2-(4-Chlorobenzylidene)acetoacetic acid ethyl ester
| Molecular Formula | C13H13ClO3 |
|---|---|
| Molecular Weight | 252.06 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 252.05533 |
| Heavy Atoms | 17 |
| Complexity | 315.0 |
Chemical Identifiers
| CAS Number | 19411-80-4 |
|---|---|
| SMILES | CCOC(=O)C(=CC1=CC=C(C=C1)Cl)C(=O)C |
| InChIKey | SGLZOEHATVEHGH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate (CAS 19411-80-4), with molecular formula C13H13ClO3 and molecular weight 252.06 g/mol. IUPAC: ethyl 2-[(4-chlorophenyl)methylidene]-3-oxobutanoate.
Chemical Property Profile of Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate
Property Insights of Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate
The XLogP value of 3.0 indicates that Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate 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 2-[(4-chlorophenyl)methylene]-3-oxobutanoate?
The CAS number of Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate is 19411-80-4.
What is the molecular formula of Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate?
The molecular formula of Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate is C13H13ClO3.
What is the molecular weight of Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate?
The molecular weight of Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate is 252.06 g/mol.
Where can I buy Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate?
You can request a quote for Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-[(4-chlorophenyl)methylene]-3-oxobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.