Butanoic acid, 3-oxo-, 2-chloroethyl ester
TL;DR: Butanoic acid, 3-oxo-, 2-chloroethyl ester (CAS 54527-68-3) is a chemical compound with molecular formula C6H9ClO3 and molecular weight 164.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-chloroethyl 3-oxobutanoate
Also Known As: 2-Chloroethyl 3-oxobutanoate, 2-Chloroethyl acetoacetate, Chloracetessigester, chloroethyl acetoacetate, 3-Oxobutyric acid 2-chloroethyl ester
| Molecular Formula | C6H9ClO3 |
|---|---|
| Molecular Weight | 164.02 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 164.02402 |
| Heavy Atoms | 10 |
| Complexity | 133.0 |
Chemical Identifiers
| CAS Number | 54527-68-3 |
|---|---|
| SMILES | CC(=O)CC(=O)OCCCl |
| InChIKey | JAEUQHNZRROYID-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Butanoic acid, 3-oxo-, 2-chloroethyl ester (CAS 54527-68-3), with molecular formula C6H9ClO3 and molecular weight 164.02 g/mol. IUPAC: 2-chloroethyl 3-oxobutanoate.
Chemical Property Profile of Butanoic acid, 3-oxo-, 2-chloroethyl ester
Property Insights of Butanoic acid, 3-oxo-, 2-chloroethyl ester
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 3-oxo-, 2-chloroethyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, Butanoic acid, 3-oxo-, 2-chloroethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 3-oxo-, 2-chloroethyl ester 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 Butanoic acid, 3-oxo-, 2-chloroethyl ester?
The CAS number of Butanoic acid, 3-oxo-, 2-chloroethyl ester is 54527-68-3.
What is the molecular formula of Butanoic acid, 3-oxo-, 2-chloroethyl ester?
The molecular formula of Butanoic acid, 3-oxo-, 2-chloroethyl ester is C6H9ClO3.
What is the molecular weight of Butanoic acid, 3-oxo-, 2-chloroethyl ester?
The molecular weight of Butanoic acid, 3-oxo-, 2-chloroethyl ester is 164.02 g/mol.
Where can I buy Butanoic acid, 3-oxo-, 2-chloroethyl ester?
You can request a quote for Butanoic acid, 3-oxo-, 2-chloroethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanoic acid, 3-oxo-, 2-chloroethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 3-oxo-, 2-chloroethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.