4-Bromomethyl-7-acetoxycoumarin
TL;DR: 4-Bromomethyl-7-acetoxycoumarin (CAS 6954-08-1) is a chemical compound with molecular formula C12H9BrO4 and molecular weight 295.97 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-(bromomethyl)-2-oxochromen-7-yl] acetate
Also Known As: 7-Acetoxy-4-bromomethylcoumarin, 4-Bromomethyl-7-acetoxycoumarin, BR-MAC, 4-(bromomethyl)-2-oxo-2h-chromen-7-yl acetate, 7-Acetoxy-4-(bromomethyl)coumarin
| Molecular Formula | C12H9BrO4 |
|---|---|
| Molecular Weight | 295.97 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 295.9684 |
| Heavy Atoms | 17 |
| Complexity | 364.0 |
Chemical Identifiers
| CAS Number | 6954-08-1 |
|---|---|
| SMILES | CC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)CBr |
| InChIKey | YDJFMNSSDOXBSR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Bromomethyl-7-acetoxycoumarin (CAS 6954-08-1), with molecular formula C12H9BrO4 and molecular weight 295.97 g/mol. IUPAC: [4-(bromomethyl)-2-oxochromen-7-yl] acetate.
Chemical Property Profile of 4-Bromomethyl-7-acetoxycoumarin
Property Insights of 4-Bromomethyl-7-acetoxycoumarin
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Bromomethyl-7-acetoxycoumarin. With a topological polar surface area (TPSA) of 52.6 Ų, 4-Bromomethyl-7-acetoxycoumarin exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-Bromomethyl-7-acetoxycoumarin has 0 hydrogen bond donor(s) and 4 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-Bromomethyl-7-acetoxycoumarin?
The CAS number of 4-Bromomethyl-7-acetoxycoumarin is 6954-08-1.
What is the molecular formula of 4-Bromomethyl-7-acetoxycoumarin?
The molecular formula of 4-Bromomethyl-7-acetoxycoumarin is C12H9BrO4.
What is the molecular weight of 4-Bromomethyl-7-acetoxycoumarin?
The molecular weight of 4-Bromomethyl-7-acetoxycoumarin is 295.97 g/mol.
Where can I buy 4-Bromomethyl-7-acetoxycoumarin?
You can request a quote for 4-Bromomethyl-7-acetoxycoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Bromomethyl-7-acetoxycoumarin?
Yes, KEHONG BIO provides custom synthesis services for 4-Bromomethyl-7-acetoxycoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.