1-Phenylethyl 2,2-dichloroacetoacetate
TL;DR: 1-Phenylethyl 2,2-dichloroacetoacetate (CAS 85153-57-7) is a chemical compound with molecular formula C12H12Cl2O3 and molecular weight 274.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-phenylethyl 2,2-dichloro-3-oxobutanoate
Also Known As: 1-Phenylethyl 2,2-dichloroacetoacetate, EINECS 285-839-2, 1-phenylethyl 2,2-dichloro-3-oxobutanoate, 6-Quinolinamine,5-bromo-(9CI), 1-phenylethyl2,2-dichloroacetoacetate
| Molecular Formula | C12H12Cl2O3 |
|---|---|
| Molecular Weight | 274.02 g/mol |
| LogP | 3.0537 |
| Topological Polar Surface Area | 43.37 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 274.01636 |
| Heavy Atoms | 17 |
| Complexity | 415.01874 |
Chemical Identifiers
| CAS Number | 85153-57-7 |
|---|---|
| SMILES | CC(C1=CC=CC=C1)OC(=O)C(C(=O)C)(Cl)Cl |
Product Overview
1-Phenylethyl 2,2-dichloroacetoacetate (CAS 85153-57-7), with molecular formula C12H12Cl2O3 and molecular weight 274.02 g/mol. IUPAC: 1-phenylethyl 2,2-dichloro-3-oxobutanoate.
Chemical Property Profile of 1-Phenylethyl 2,2-dichloroacetoacetate
Property Insights of 1-Phenylethyl 2,2-dichloroacetoacetate
The XLogP value of 3.0537 indicates that 1-Phenylethyl 2,2-dichloroacetoacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.37 Ų, 1-Phenylethyl 2,2-dichloroacetoacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Phenylethyl 2,2-dichloroacetoacetate 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 1-Phenylethyl 2,2-dichloroacetoacetate?
The CAS number of 1-Phenylethyl 2,2-dichloroacetoacetate is 85153-57-7.
What is the molecular formula of 1-Phenylethyl 2,2-dichloroacetoacetate?
The molecular formula of 1-Phenylethyl 2,2-dichloroacetoacetate is C12H12Cl2O3.
What is the molecular weight of 1-Phenylethyl 2,2-dichloroacetoacetate?
The molecular weight of 1-Phenylethyl 2,2-dichloroacetoacetate is 274.02 g/mol.
Where can I buy 1-Phenylethyl 2,2-dichloroacetoacetate?
You can request a quote for 1-Phenylethyl 2,2-dichloroacetoacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Phenylethyl 2,2-dichloroacetoacetate?
Yes, KEHONG BIO provides custom synthesis services for 1-Phenylethyl 2,2-dichloroacetoacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.