4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid
TL;DR: 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid (CAS 299965-36-9) is a chemical compound with molecular formula C15H13N3O6 and molecular weight 331.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3,4-dimethylanilino)-3,5-dinitrobenzoic acid
Also Known As: BAS 00040410, 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid, 4-(3,4-dimethylanilino)-3,5-bisnitrobenzoic acid, 3,5-Dinitro-4-(3,4-xylidino)benzoic acid, 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid #
| Molecular Formula | C15H13N3O6 |
|---|---|
| Molecular Weight | 331.08 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 331.08044 |
| Heavy Atoms | 24 |
| Complexity | 478.0 |
Chemical Identifiers
| CAS Number | 299965-36-9 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)NC2=C(C=C(C=C2[N+](=O)[O-])C(=O)O)[N+](=O)[O-])C |
| InChIKey | AACJWVBOCTXKHN-UHFFFAOYSA-N |
Product Overview
4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid (CAS 299965-36-9), with molecular formula C15H13N3O6 and molecular weight 331.08 g/mol. IUPAC: 4-(3,4-dimethylanilino)-3,5-dinitrobenzoic acid.
Chemical Property Profile of 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid
Property Insights of 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid
The XLogP value of 3.9 indicates that 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 141.0 Ų indicates high polarity, suggesting 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid has 2 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-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid?
The CAS number of 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid is 299965-36-9.
What is the molecular formula of 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid?
The molecular formula of 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid is C15H13N3O6.
What is the molecular weight of 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid?
The molecular weight of 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid is 331.08 g/mol.
Where can I buy 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid?
You can request a quote for 4-(3,4-Dimethylanilino)-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-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(3,4-Dimethylanilino)-3,5-dinitrobenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.