N-benzyl-2-nitroaniline
TL;DR: N-benzyl-2-nitroaniline (CAS 5729-06-6) is a chemical compound with molecular formula C13H12N2O2 and molecular weight 228.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-benzyl-2-nitroaniline
Also Known As: N-benzyl-2-nitroaniline, Benzyl-(2-nitro-phenyl)-amine, N-benzyl-2-nitrobenzenamine, o-Nitrobenzylanilin, Benzyl(2-nitrophenyl)amine
| Molecular Formula | C13H12N2O2 |
|---|---|
| Molecular Weight | 228.09 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 57.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 228.08987 |
| Heavy Atoms | 17 |
| Complexity | 246.0 |
Chemical Identifiers
| CAS Number | 5729-06-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNC2=CC=CC=C2[N+](=O)[O-] |
| InChIKey | LAOUKNRSKBRAMQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
N-benzyl-2-nitroaniline (CAS 5729-06-6), with molecular formula C13H12N2O2 and molecular weight 228.09 g/mol. IUPAC: N-benzyl-2-nitroaniline.
Chemical Property Profile of N-benzyl-2-nitroaniline
Property Insights of N-benzyl-2-nitroaniline
The XLogP value of 3.7 indicates that N-benzyl-2-nitroaniline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.9 Ų, N-benzyl-2-nitroaniline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N-benzyl-2-nitroaniline has 1 hydrogen bond donor(s) and 3 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 N-benzyl-2-nitroaniline?
The CAS number of N-benzyl-2-nitroaniline is 5729-06-6.
What is the molecular formula of N-benzyl-2-nitroaniline?
The molecular formula of N-benzyl-2-nitroaniline is C13H12N2O2.
What is the molecular weight of N-benzyl-2-nitroaniline?
The molecular weight of N-benzyl-2-nitroaniline is 228.09 g/mol.
Where can I buy N-benzyl-2-nitroaniline?
You can request a quote for N-benzyl-2-nitroaniline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-benzyl-2-nitroaniline?
Yes, KEHONG BIO provides custom synthesis services for N-benzyl-2-nitroaniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.