4-Tert-butyl-3-nitrobenzoic acid
TL;DR: 4-Tert-butyl-3-nitrobenzoic acid (CAS 60187-67-9) is a chemical compound with molecular formula C11H13NO4 and molecular weight 223.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-tert-butyl-3-nitrobenzoic acid
Also Known As: 4-tert-butyl-3-nitrobenzoic acid, 4-(tert-butyl)-3-nitrobenzoic acid, GERMANIUMSELENIDE, Maybridge1_005519, 4-t-butyl-3-nitrobenzoic acid
| Molecular Formula | C11H13NO4 |
|---|---|
| Molecular Weight | 223.08 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 83.1 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 223.08446 |
| Heavy Atoms | 16 |
| Complexity | 289.0 |
Chemical Identifiers
| CAS Number | 60187-67-9 |
|---|---|
| SMILES | CC(C)(C)C1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-] |
| InChIKey | QIHHYQWNYKOHEV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Tert-butyl-3-nitrobenzoic acid (CAS 60187-67-9), with molecular formula C11H13NO4 and molecular weight 223.08 g/mol. IUPAC: 4-tert-butyl-3-nitrobenzoic acid.
Chemical Property Profile of 4-Tert-butyl-3-nitrobenzoic acid
Property Insights of 4-Tert-butyl-3-nitrobenzoic acid
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Tert-butyl-3-nitrobenzoic acid. The TPSA of 83.1 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Tert-butyl-3-nitrobenzoic acid. Following Lipinski's Rule of Five, 4-Tert-butyl-3-nitrobenzoic acid 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-Tert-butyl-3-nitrobenzoic acid?
The CAS number of 4-Tert-butyl-3-nitrobenzoic acid is 60187-67-9.
What is the molecular formula of 4-Tert-butyl-3-nitrobenzoic acid?
The molecular formula of 4-Tert-butyl-3-nitrobenzoic acid is C11H13NO4.
What is the molecular weight of 4-Tert-butyl-3-nitrobenzoic acid?
The molecular weight of 4-Tert-butyl-3-nitrobenzoic acid is 223.08 g/mol.
Where can I buy 4-Tert-butyl-3-nitrobenzoic acid?
You can request a quote for 4-Tert-butyl-3-nitrobenzoic 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-nitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-Tert-butyl-3-nitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.