Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester
TL;DR: Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester (CAS 68683-30-7) is a chemical compound with molecular formula C12H13ClO3 and molecular weight 240.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-phenylethyl 2-chloro-3-oxobutanoate
Also Known As: 1-Phenylethyl 2-chloroacetoacetate, 1-Phenylethyl 2-chloro-3-oxobutanoate, alpha-Methylbenzyl 2-chloroacetoacetate, 1-phenylethyl2-chloroacetoacetate, Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester
| Molecular Formula | C12H13ClO3 |
|---|---|
| Molecular Weight | 240.06 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 240.05533 |
| Heavy Atoms | 16 |
| Complexity | 259.0 |
Chemical Identifiers
| CAS Number | 68683-30-7 |
|---|---|
| SMILES | CC(C1=CC=CC=C1)OC(=O)C(C(=O)C)Cl |
| InChIKey | VEDDRPPPVHQCQB-UHFFFAOYSA-N |
Product Overview
Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester (CAS 68683-30-7), with molecular formula C12H13ClO3 and molecular weight 240.06 g/mol. IUPAC: 1-phenylethyl 2-chloro-3-oxobutanoate.
Chemical Property Profile of Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester
Property Insights of Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester. With a topological polar surface area (TPSA) of 43.4 Ų, Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl 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, 2-chloro-3-oxo-, 1-phenylethyl ester?
The CAS number of Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester is 68683-30-7.
What is the molecular formula of Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester?
The molecular formula of Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester is C12H13ClO3.
What is the molecular weight of Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester?
The molecular weight of Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester is 240.06 g/mol.
Where can I buy Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester?
You can request a quote for Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl 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, 2-chloro-3-oxo-, 1-phenylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butanoic acid, 2-chloro-3-oxo-, 1-phenylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.