1-Methyl-4-nitrobenzotriazole
TL;DR: 1-Methyl-4-nitrobenzotriazole (CAS 27799-86-6) is a chemical compound with molecular formula C7H6N4O2 and molecular weight 178.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-methyl-4-nitrobenzotriazole
Also Known As: 1-methyl-4-nitrobenzotriazole, 1-Methyl-4-nitro-1H-benzotriazole, 1H-Benzotriazole, 1-methyl-4-nitro-, 1-Methyl-4-nitro-1H-1,2,3-benzotriazole, 1-Methyl-4-nitro-1H-1,2,3-benzotriazole #
| Molecular Formula | C7H6N4O2 |
|---|---|
| Molecular Weight | 178.05 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 76.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 178.04907 |
| Heavy Atoms | 13 |
| Complexity | 217.0 |
Chemical Identifiers
| CAS Number | 27799-86-6 |
|---|---|
| SMILES | CN1C2=C(C(=CC=C2)[N+](=O)[O-])N=N1 |
| InChIKey | HFYKTFXFSPENJV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Methyl-4-nitrobenzotriazole (CAS 27799-86-6), with molecular formula C7H6N4O2 and molecular weight 178.05 g/mol. IUPAC: 1-methyl-4-nitrobenzotriazole.
Chemical Property Profile of 1-Methyl-4-nitrobenzotriazole
Property Insights of 1-Methyl-4-nitrobenzotriazole
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-Methyl-4-nitrobenzotriazole. The TPSA of 76.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-Methyl-4-nitrobenzotriazole. Following Lipinski's Rule of Five, 1-Methyl-4-nitrobenzotriazole 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 1-Methyl-4-nitrobenzotriazole?
The CAS number of 1-Methyl-4-nitrobenzotriazole is 27799-86-6.
What is the molecular formula of 1-Methyl-4-nitrobenzotriazole?
The molecular formula of 1-Methyl-4-nitrobenzotriazole is C7H6N4O2.
What is the molecular weight of 1-Methyl-4-nitrobenzotriazole?
The molecular weight of 1-Methyl-4-nitrobenzotriazole is 178.05 g/mol.
Where can I buy 1-Methyl-4-nitrobenzotriazole?
You can request a quote for 1-Methyl-4-nitrobenzotriazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Methyl-4-nitrobenzotriazole?
Yes, KEHONG BIO provides custom synthesis services for 1-Methyl-4-nitrobenzotriazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.