5-Nitrobenzisoxazole
TL;DR: 5-Nitrobenzisoxazole (CAS 39835-28-4) is a chemical compound with molecular formula C7H4N2O3 and molecular weight 164.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-nitro-1,2-benzoxazole
Also Known As: 5-Nitro-1,2-benzisoxazole, 5-nitro-1,2-benzoxazole, 5-Nitrobenzisoxazole, 1-Ethyladamantane, 5-Nitroindoxazene
| Molecular Formula | C7H4N2O3 |
|---|---|
| Molecular Weight | 164.02 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 71.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 164.02219 |
| Heavy Atoms | 12 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 39835-28-4 |
|---|---|
| SMILES | C1=CC2=C(C=C1[N+](=O)[O-])C=NO2 |
| InChIKey | TWOYWCWKYDYTIP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
5-Nitrobenzisoxazole (CAS 39835-28-4), with molecular formula C7H4N2O3 and molecular weight 164.02 g/mol. IUPAC: 5-nitro-1,2-benzoxazole.
Chemical Property Profile of 5-Nitrobenzisoxazole
Property Insights of 5-Nitrobenzisoxazole
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-Nitrobenzisoxazole. The TPSA of 71.9 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Nitrobenzisoxazole. Following Lipinski's Rule of Five, 5-Nitrobenzisoxazole 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 5-Nitrobenzisoxazole?
The CAS number of 5-Nitrobenzisoxazole is 39835-28-4.
What is the molecular formula of 5-Nitrobenzisoxazole?
The molecular formula of 5-Nitrobenzisoxazole is C7H4N2O3.
What is the molecular weight of 5-Nitrobenzisoxazole?
The molecular weight of 5-Nitrobenzisoxazole is 164.02 g/mol.
Where can I buy 5-Nitrobenzisoxazole?
You can request a quote for 5-Nitrobenzisoxazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Nitrobenzisoxazole?
Yes, KEHONG BIO provides custom synthesis services for 5-Nitrobenzisoxazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.