4-Bromophenacyl isobutanoate
TL;DR: 4-Bromophenacyl isobutanoate (CAS 95875-25-5) is a chemical compound with molecular formula C12H13BrO3 and molecular weight 284.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(4-bromophenyl)-2-oxoethyl] 2-methylpropanoate
Also Known As: 4-Bromophenacyl isobutanoate, 4-Bromophenacyl isobutyrate, Isobutyric acid 4-bromophenacyl ester, Isobutyric acid, 4-Br-phenacyl ester, 1-(4-bromo-phenyl)-2-isobutyryloxy-ethanone
| Molecular Formula | C12H13BrO3 |
|---|---|
| Molecular Weight | 284.00 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 43.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 284.00482 |
| Heavy Atoms | 16 |
| Complexity | 255.0 |
Chemical Identifiers
| CAS Number | 95875-25-5 |
|---|---|
| SMILES | CC(C)C(=O)OCC(=O)C1=CC=C(C=C1)Br |
| InChIKey | BDBPDPLJFCWUSK-UHFFFAOYSA-N |
Product Overview
4-Bromophenacyl isobutanoate (CAS 95875-25-5), with molecular formula C12H13BrO3 and molecular weight 284.00 g/mol. IUPAC: [2-(4-bromophenyl)-2-oxoethyl] 2-methylpropanoate.
Chemical Property Profile of 4-Bromophenacyl isobutanoate
Property Insights of 4-Bromophenacyl isobutanoate
The XLogP value of 3.3 indicates that 4-Bromophenacyl isobutanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 43.4 Ų, 4-Bromophenacyl isobutanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromophenacyl isobutanoate 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-Bromophenacyl isobutanoate?
The CAS number of 4-Bromophenacyl isobutanoate is 95875-25-5.
What is the molecular formula of 4-Bromophenacyl isobutanoate?
The molecular formula of 4-Bromophenacyl isobutanoate is C12H13BrO3.
What is the molecular weight of 4-Bromophenacyl isobutanoate?
The molecular weight of 4-Bromophenacyl isobutanoate is 284.00 g/mol.
Where can I buy 4-Bromophenacyl isobutanoate?
You can request a quote for 4-Bromophenacyl isobutanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromophenacyl isobutanoate?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromophenacyl isobutanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.