![2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid structure](/static/products/1279/127971-53-3.webp)
2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid
TL;DR: 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid (CAS 127971-53-3) is a chemical compound with molecular formula C13H17N3O6 and molecular weight 311.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
Also Known As: pendimethalin TP, pendimethalin metabolite, Benzoic acid, 4-[(1-ethylpropyl)amino]-2-methyl-3,5-dinitro-, 2-methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid, 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid
| Molecular Formula | C13H17N3O6 |
|---|---|
| Molecular Weight | 311.11 g/mol |
| LogP | 3.11012 |
| Topological Polar Surface Area | 135.61 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 311.11172 |
| Heavy Atoms | 22 |
| Complexity | 624.6917 |
Chemical Identifiers
| CAS Number | 127971-53-3 |
|---|---|
| SMILES | CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-] |
Product Overview
2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid (CAS 127971-53-3), with molecular formula C13H17N3O6 and molecular weight 311.11 g/mol. IUPAC: 2-methyl-3,5-dinitro-4-(pentan-3-ylamino)benzoic acid.
Chemical Property Profile of 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid
Property Insights of 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid
The XLogP value of 3.11012 indicates that 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 135.61 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid. Following Lipinski's Rule of Five, 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid has 2 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 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid?
The CAS number of 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid is 127971-53-3.
What is the molecular formula of 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid?
The molecular formula of 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid is C13H17N3O6.
What is the molecular weight of 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid?
The molecular weight of 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid is 311.11 g/mol.
Where can I buy 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid?
You can request a quote for 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-Methyl-3,5-dinitro-4-[(pentan-3-yl)amino]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.