3-(2,4,6-Trinitrophenylamino)benzoic acid
TL;DR: 3-(2,4,6-Trinitrophenylamino)benzoic acid (CAS 7221-19-4) is a chemical compound with molecular formula C13H8N4O8 and molecular weight 348.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2,4,6-trinitroanilino)benzoic acid
Also Known As: 3-(2,4,6-Trinitroanilino)benzoic acid, m-(2,4,6-Trinitroanilino)benzoic acid, 3-[(2,4,6-trinitrophenyl)amino]benzoic acid, 3-(2,4,6-Trinitroanilino)benzoic acid #, benzoic acid, 3-(2,4,6-trinitroanilino)-
| Molecular Formula | C13H8N4O8 |
|---|---|
| Molecular Weight | 348.03 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 187.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Exact Mass | 348.0342 |
| Heavy Atoms | 25 |
| Complexity | 530.0 |
Chemical Identifiers
| CAS Number | 7221-19-4 |
|---|---|
| SMILES | C1=CC(=CC(=C1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)O |
| InChIKey | POECFHVTFLONRY-UHFFFAOYSA-N |
Product Overview
3-(2,4,6-Trinitrophenylamino)benzoic acid (CAS 7221-19-4), with molecular formula C13H8N4O8 and molecular weight 348.03 g/mol. IUPAC: 3-(2,4,6-trinitroanilino)benzoic acid.
Chemical Property Profile of 3-(2,4,6-Trinitrophenylamino)benzoic acid
Property Insights of 3-(2,4,6-Trinitrophenylamino)benzoic acid
The XLogP value of 3.0 indicates that 3-(2,4,6-Trinitrophenylamino)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 187.0 Ų indicates high polarity, suggesting 3-(2,4,6-Trinitrophenylamino)benzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-(2,4,6-Trinitrophenylamino)benzoic acid has 2 hydrogen bond donor(s) and 9 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 3-(2,4,6-Trinitrophenylamino)benzoic acid?
The CAS number of 3-(2,4,6-Trinitrophenylamino)benzoic acid is 7221-19-4.
What is the molecular formula of 3-(2,4,6-Trinitrophenylamino)benzoic acid?
The molecular formula of 3-(2,4,6-Trinitrophenylamino)benzoic acid is C13H8N4O8.
What is the molecular weight of 3-(2,4,6-Trinitrophenylamino)benzoic acid?
The molecular weight of 3-(2,4,6-Trinitrophenylamino)benzoic acid is 348.03 g/mol.
Where can I buy 3-(2,4,6-Trinitrophenylamino)benzoic acid?
You can request a quote for 3-(2,4,6-Trinitrophenylamino)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2,4,6-Trinitrophenylamino)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(2,4,6-Trinitrophenylamino)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.