4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole
TL;DR: 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole (CAS 330982-33-7) is a chemical compound with molecular formula C12H9N7O8 and molecular weight 379.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,4,7,7-tetranitro-2-phenyl-5,6-dihydrobenzotriazole
Also Known As: BAS 00318799, NCI60_021964, 4,4,7,7-tetranitro-2-phenyl-5,6-dihydrobenzotriazole, 4,4,7,7-Tetranitro-2-phenyl-4,5,6,7-tetrahydro-2H-benzotriazole, 4,4,7,7-tetranitro-2-phenyl-2,4,5,6,7-pentahydrobenzotriazole
| Molecular Formula | C12H9N7O8 |
|---|---|
| Molecular Weight | 379.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 214.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 1 |
| Exact Mass | 379.05127 |
| Heavy Atoms | 27 |
| Complexity | 583.0 |
Chemical Identifiers
| CAS Number | 330982-33-7 |
|---|---|
| SMILES | C1CC(C2=NN(N=C2C1([N+](=O)[O-])[N+](=O)[O-])C3=CC=CC=C3)([N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | KGCOFTBOJHNAME-UHFFFAOYSA-N |
Product Overview
4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole (CAS 330982-33-7), with molecular formula C12H9N7O8 and molecular weight 379.05 g/mol. IUPAC: 4,4,7,7-tetranitro-2-phenyl-5,6-dihydrobenzotriazole.
Chemical Property Profile of 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole
Property Insights of 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole. The TPSA of 214.0 Ų indicates high polarity, suggesting 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole has 0 hydrogen bond donor(s) and 10 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 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole?
The CAS number of 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole is 330982-33-7.
What is the molecular formula of 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole?
The molecular formula of 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole is C12H9N7O8.
What is the molecular weight of 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole?
The molecular weight of 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole is 379.05 g/mol.
Where can I buy 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole?
You can request a quote for 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole?
Yes, KEHONG BIO provides custom synthesis services for 4,4,7,7-Tetranitro-2-phenyl-5,6-dihydrobenzotriazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.