4-Nitrobenzotriazole
TL;DR: 4-Nitrobenzotriazole (CAS 6299-39-4) is a chemical compound with molecular formula C6H4N4O2 and molecular weight 164.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-nitro-2H-benzotriazole
Also Known As: 4-nitro-1H-1,2,3-benzotriazole, 4-Nitro-1H-benzotriazole, 4-nitro-2H-benzotriazole, 4-Nitrobenzotriazole, nitrobenzotriazole
| Molecular Formula | C6H4N4O2 |
|---|---|
| Molecular Weight | 164.03 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 87.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 164.03343 |
| Heavy Atoms | 12 |
| Complexity | 192.0 |
Chemical Identifiers
| CAS Number | 6299-39-4 |
|---|---|
| SMILES | C1=CC2=NNN=C2C(=C1)[N+](=O)[O-] |
| InChIKey | UTMDJGPRCLQPBT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 15 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitrobenzotriazole (CAS 6299-39-4), with molecular formula C6H4N4O2 and molecular weight 164.03 g/mol. IUPAC: 4-nitro-2H-benzotriazole.
Chemical Property Profile of 4-Nitrobenzotriazole
Property Insights of 4-Nitrobenzotriazole
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitrobenzotriazole. The TPSA of 87.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitrobenzotriazole. Following Lipinski's Rule of Five, 4-Nitrobenzotriazole has 1 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-Nitrobenzotriazole?
The CAS number of 4-Nitrobenzotriazole is 6299-39-4.
What is the molecular formula of 4-Nitrobenzotriazole?
The molecular formula of 4-Nitrobenzotriazole is C6H4N4O2.
What is the molecular weight of 4-Nitrobenzotriazole?
The molecular weight of 4-Nitrobenzotriazole is 164.03 g/mol.
Where can I buy 4-Nitrobenzotriazole?
You can request a quote for 4-Nitrobenzotriazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitrobenzotriazole?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitrobenzotriazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.