4-Tert-butyl-3,5-dinitrobenzoic acid
TL;DR: 4-Tert-butyl-3,5-dinitrobenzoic acid (CAS 67688-82-8) is a chemical compound with molecular formula C11H12N2O6 and molecular weight 268.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butyl-3,5-dinitrobenzoic acid
Also Known As: 4-tert-butyl-3,5-dinitrobenzoic acid, 4-(tert-Butyl)-3,5-dinitrobenzoic acid, 4-(tert-Butyl)-3,5-dinitrobenzoicacid, 4-tert-butyl-3,5-dinitro-benzoic acid, AE-562/43460178
| Molecular Formula | C11H12N2O6 |
|---|---|
| Molecular Weight | 268.07 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 129.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 268.06955 |
| Heavy Atoms | 19 |
| Complexity | 367.0 |
Chemical Identifiers
| CAS Number | 67688-82-8 |
|---|---|
| SMILES | CC(C)(C)C1=C(C=C(C=C1[N+](=O)[O-])C(=O)O)[N+](=O)[O-] |
| InChIKey | WHTXLZQPQJAELS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Tert-butyl-3,5-dinitrobenzoic acid (CAS 67688-82-8), with molecular formula C11H12N2O6 and molecular weight 268.07 g/mol. IUPAC: 4-tert-butyl-3,5-dinitrobenzoic acid.
Chemical Property Profile of 4-Tert-butyl-3,5-dinitrobenzoic acid
Property Insights of 4-Tert-butyl-3,5-dinitrobenzoic acid
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Tert-butyl-3,5-dinitrobenzoic acid. The TPSA of 129.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Tert-butyl-3,5-dinitrobenzoic acid. Following Lipinski's Rule of Five, 4-Tert-butyl-3,5-dinitrobenzoic acid has 1 hydrogen bond donor(s) and 6 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-Tert-butyl-3,5-dinitrobenzoic acid?
The CAS number of 4-Tert-butyl-3,5-dinitrobenzoic acid is 67688-82-8.
What is the molecular formula of 4-Tert-butyl-3,5-dinitrobenzoic acid?
The molecular formula of 4-Tert-butyl-3,5-dinitrobenzoic acid is C11H12N2O6.
What is the molecular weight of 4-Tert-butyl-3,5-dinitrobenzoic acid?
The molecular weight of 4-Tert-butyl-3,5-dinitrobenzoic acid is 268.07 g/mol.
Where can I buy 4-Tert-butyl-3,5-dinitrobenzoic acid?
You can request a quote for 4-Tert-butyl-3,5-dinitrobenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Tert-butyl-3,5-dinitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Tert-butyl-3,5-dinitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.