Pentabromoacetone
TL;DR: Pentabromoacetone (CAS 79-49-2) is a chemical compound with molecular formula C3HBr5O and molecular weight 447.59 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,1,1,3,3-pentabromopropan-2-one
Also Known As: Pentabromoacetone, Pentabromaceton, Propanone, pentabromo-, C3HBr5O, PENTABROMOPROPANONE
| Molecular Formula | C3HBr5O |
|---|---|
| Molecular Weight | 447.59 g/mol |
| LogP | 4.0 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 451.59033 |
| Heavy Atoms | 9 |
| Complexity | 114.0 |
Chemical Identifiers
| CAS Number | 79-49-2 |
|---|---|
| SMILES | C(C(=O)C(Br)(Br)Br)(Br)Br |
| InChIKey | OEQPNRAFDGLBAW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Pentabromoacetone (CAS 79-49-2), with molecular formula C3HBr5O and molecular weight 447.59 g/mol. IUPAC: 1,1,1,3,3-pentabromopropan-2-one.
Chemical Property Profile of Pentabromoacetone
Property Insights of Pentabromoacetone
The XLogP value of 4.0 indicates that Pentabromoacetone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.1 Ų, Pentabromoacetone exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Pentabromoacetone has 0 hydrogen bond donor(s) and 1 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 Pentabromoacetone?
The CAS number of Pentabromoacetone is 79-49-2.
What is the molecular formula of Pentabromoacetone?
The molecular formula of Pentabromoacetone is C3HBr5O.
What is the molecular weight of Pentabromoacetone?
The molecular weight of Pentabromoacetone is 447.59 g/mol.
Where can I buy Pentabromoacetone?
You can request a quote for Pentabromoacetone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pentabromoacetone?
Yes, KEHONG BIO provides custom synthesis services for Pentabromoacetone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.