3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole
TL;DR: 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole (CAS 86453-96-5) is a chemical compound with molecular formula C12H9BrN2O3 and molecular weight 307.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[(E)-2-(4-bromophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
Also Known As: Benzene,diazidotrinitro, 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole, 5-(4-bromostyryl)-3-methyl-4-nitroisoxazole, J2.657.681D, 5-[2-(4-bromophenyl)vinyl]-4-nitro-3-methylisoxazole
| Molecular Formula | C12H9BrN2O3 |
|---|---|
| Molecular Weight | 307.98 g/mol |
| LogP | 3.82412 |
| Topological Polar Surface Area | 69.17 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 307.97964 |
| Heavy Atoms | 18 |
| Complexity | 602.28516 |
Chemical Identifiers
| CAS Number | 86453-96-5 |
|---|---|
| SMILES | CC1=NOC(=C1[N+](=O)[O-])/C=C/C2=CC=C(C=C2)Br |
Product Overview
3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole (CAS 86453-96-5), with molecular formula C12H9BrN2O3 and molecular weight 307.98 g/mol. IUPAC: 5-[(E)-2-(4-bromophenyl)ethenyl]-3-methyl-4-nitro-1,2-oxazole.
Chemical Property Profile of 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole
Property Insights of 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole
The XLogP value of 3.82412 indicates that 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.17 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole. Following Lipinski's Rule of Five, 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole 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 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole?
The CAS number of 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole is 86453-96-5.
What is the molecular formula of 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole?
The molecular formula of 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole is C12H9BrN2O3.
What is the molecular weight of 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole?
The molecular weight of 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole is 307.98 g/mol.
Where can I buy 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole?
You can request a quote for 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole?
Yes, KEHONG BIO provides custom synthesis services for 3-Methyl-4-nitro-5-(4-bromostyryl)isoxazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.