N-Nitroaniline
TL;DR: N-Nitroaniline (CAS 645-55-6) is a chemical compound with molecular formula C6H6N2O2 and molecular weight 138.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-phenylnitramide
Also Known As: N-Nitroaniline, N-phenylnitramide, oxyazoxybenzene, NITROANILINE, Phenylnitroamine
| Molecular Formula | C6H6N2O2 |
|---|---|
| Molecular Weight | 138.04 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 57.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 138.04292 |
| Heavy Atoms | 10 |
| Complexity | 115.0 |
Chemical Identifiers
| CAS Number | 645-55-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)N[N+](=O)[O-] |
| InChIKey | VBEGHXKAFSLLGE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
N-Nitroaniline (CAS 645-55-6), with molecular formula C6H6N2O2 and molecular weight 138.04 g/mol. IUPAC: N-phenylnitramide.
Chemical Property Profile of N-Nitroaniline
Property Insights of N-Nitroaniline
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-Nitroaniline. With a topological polar surface area (TPSA) of 57.9 Ų, N-Nitroaniline exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, N-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-Nitroaniline?
The CAS number of N-Nitroaniline is 645-55-6.
What is the molecular formula of N-Nitroaniline?
The molecular formula of N-Nitroaniline is C6H6N2O2.
What is the molecular weight of N-Nitroaniline?
The molecular weight of N-Nitroaniline is 138.04 g/mol.
Where can I buy N-Nitroaniline?
You can request a quote for N-Nitroaniline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-Nitroaniline?
Yes, KEHONG BIO provides custom synthesis services for N-Nitroaniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.