Ethyl 2-(4-chlorobenzyl)acetoacetate
TL;DR: Ethyl 2-(4-chlorobenzyl)acetoacetate (CAS 36600-72-3) is a chemical compound with molecular formula C13H15ClO3 and molecular weight 254.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate
Also Known As: 2-(4-Chlorobenzyl)acetoacetic acid ethyl ester, ethyl 2-(4-chlorobenzyl)-3-oxobutanoate, ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate, ethyl 2-(4-chlorobenzyl)acetoacetate, ethyl 2-(4-chlorobenzyl)-acetoacetate
| Molecular Formula | C13H15ClO3 |
|---|---|
| Molecular Weight | 254.07 g/mol |
| LogP | 2.6508 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 254.07097 |
| Heavy Atoms | 17 |
| Complexity | 397.63052 |
Chemical Identifiers
| CAS Number | 36600-72-3 |
|---|---|
| SMILES | CCOC(=O)C(CC1=CC=C(C=C1)Cl)C(=O)C |
Product Overview
Ethyl 2-(4-chlorobenzyl)acetoacetate (CAS 36600-72-3), with molecular formula C13H15ClO3 and molecular weight 254.07 g/mol. IUPAC: ethyl 2-[(4-chlorophenyl)methyl]-3-oxobutanoate.
Chemical Property Profile of Ethyl 2-(4-chlorobenzyl)acetoacetate
Property Insights of Ethyl 2-(4-chlorobenzyl)acetoacetate
The XLogP value of 2.6508 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-(4-chlorobenzyl)acetoacetate. With a topological polar surface area (TPSA) of 43.37 Ų, Ethyl 2-(4-chlorobenzyl)acetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 2-(4-chlorobenzyl)acetoacetate 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-chlorobenzyl)acetoacetate?
The CAS number of Ethyl 2-(4-chlorobenzyl)acetoacetate is 36600-72-3.
What is the molecular formula of Ethyl 2-(4-chlorobenzyl)acetoacetate?
The molecular formula of Ethyl 2-(4-chlorobenzyl)acetoacetate is C13H15ClO3.
What is the molecular weight of Ethyl 2-(4-chlorobenzyl)acetoacetate?
The molecular weight of Ethyl 2-(4-chlorobenzyl)acetoacetate is 254.07 g/mol.
Where can I buy Ethyl 2-(4-chlorobenzyl)acetoacetate?
You can request a quote for Ethyl 2-(4-chlorobenzyl)acetoacetate 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-chlorobenzyl)acetoacetate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-(4-chlorobenzyl)acetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.