5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
TL;DR: 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole (CAS 1004398-30-4) is a chemical compound with molecular formula C12H13N3O3 and molecular weight 247.09569 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
5-tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
Also Known As: 5-tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole, 5-(tert-Butyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole, A-4064, 1,2,4-Oxadiazole, 5-(1,1-dimethylethyl)-3-(3-nitrophenyl)-, 5-tert-Butyl 3-(3-nitrophenyl)-1,2,4-oxadiazole
Technical Specifications
| Molecular Formula | C12H13N3O3 |
| Molecular Weight | 247.09569 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 84.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 247.09569 Da |
| Heavy Atoms | 18 |
| Complexity | 311.0 |
| SMILES | CC(C)(C)C1=NC(=NO1)C2=CC(=CC=C2)[N+](=O)[O-] |
| InChIKey | KYPMVLKLTRSNTQ-UHFFFAOYSA-N |
Chemical Property Profile of 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
Property Insights of 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole
The XLogP value of 3.3 indicates that 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole. Following Lipinski's Rule of Five, 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The CAS number of 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole is 1004398-30-4.
What is the molecular formula of 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The molecular formula of 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole is C12H13N3O3.
What is the molecular weight of 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole?
The molecular weight of 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole is 247.09569 g/mol.
Where can I buy 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole?
You can request a quote for 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole?
Yes, CoreyChem provides custom synthesis services for 5-Tert-butyl-3-(3-nitrophenyl)-1,2,4-oxadiazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.