4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid
TL;DR: 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid (CAS 312947-88-9) is a chemical compound with molecular formula C13H7N5O6 and molecular weight 329.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(benzotriazol-1-yl)-3,5-dinitrobenzoic acid
Also Known As: 4-(benzotriazol-1-yl)-3,5-dinitrobenzoic acid, 4-benzotriazol-1-yl-3,5-dinitro-benzoic Acid, 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid, 4-(1H-1,2,3-benzotriazol-1-yl)-3,5-dinitrobenzoic acid, 4-(1H-benzo[d][1,2,3]triazol-1-yl)-3,5-dinitrobenzoic acid
| Molecular Formula | C13H7N5O6 |
|---|---|
| Molecular Weight | 329.04 g/mol |
| LogP | 1.9351 |
| Topological Polar Surface Area | 154.29 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 329.03964 |
| Heavy Atoms | 24 |
| Complexity | 976.00494 |
Chemical Identifiers
| CAS Number | 312947-88-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=NN2C3=C(C=C(C=C3[N+](=O)[O-])C(=O)O)[N+](=O)[O-] |
Product Overview
4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid (CAS 312947-88-9), with molecular formula C13H7N5O6 and molecular weight 329.04 g/mol. IUPAC: 4-(benzotriazol-1-yl)-3,5-dinitrobenzoic acid.
Chemical Property Profile of 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid
Property Insights of 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid
The XLogP value of 1.9351 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid. The TPSA of 154.29 Ų indicates high polarity, suggesting 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid has 1 hydrogen bond donor(s) and 7 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-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid?
The CAS number of 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid is 312947-88-9.
What is the molecular formula of 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid?
The molecular formula of 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid is C13H7N5O6.
What is the molecular weight of 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid?
The molecular weight of 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid is 329.04 g/mol.
Where can I buy 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid?
You can request a quote for 4-(1H-benzotriazol-1-yl)-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-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(1H-benzotriazol-1-yl)-3,5-dinitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.