![[4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate structure](/static/products/913/91396-55-3.png)
[4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate
TL;DR: [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate (CAS 91396-55-3) 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.
[4-(3-oxobutyl)phenyl] 2,2-dichloroacetate
Also Known As: [4-(3-oxobutyl)phenyl] 2,2-dichloroacetate|4-(3-oxobutyl)phenyl dichloroacetate|4(1H)-Pyrimidinone,2-amino-5-(4-chlorophenyl)-6-ethyl
| Molecular Formula | C12H12Cl2O3 |
|---|---|
| Molecular Weight | 274.02 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 274.01636 |
| Heavy Atoms | 17 |
| Complexity | 271.0 |
Chemical Identifiers
| CAS Number | 91396-55-3 |
|---|---|
| SMILES | CC(=O)CCC1=CC=C(C=C1)OC(=O)C(Cl)Cl |
| InChIKey | MIOSPVSIKXOXCM-UHFFFAOYSA-N |
Product Overview
[4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate (CAS 91396-55-3), with molecular formula C12H12Cl2O3 and molecular weight 274.02 g/mol. IUPAC: [4-(3-oxobutyl)phenyl] 2,2-dichloroacetate.
Chemical Property Profile of [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate
Property Insights of [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate. With a topological polar surface area (TPSA) of 43.4 Ų, [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate 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 [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate?
The CAS number of [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate is 91396-55-3.
What is the molecular formula of [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate?
The molecular formula of [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate is C12H12Cl2O3.
What is the molecular weight of [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate?
The molecular weight of [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate is 274.02 g/mol.
Where can I buy [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate?
You can request a quote for [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate?
Yes, KEHONG BIO provides custom synthesis services for [4-(3-Oxobutyl)phenyl] 2,2-dichloroacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.