N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline
TL;DR: N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline (CAS 111098-19-2) is a chemical compound with molecular formula C13H11N5O2 and molecular weight 269.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(benzotriazol-1-ylmethyl)-4-nitroaniline
Also Known As: N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline, N-(benzotriazol-1-ylmethyl)-4-nitroaniline, BAS 00117048, Benzotriazol-1-ylmethyl-(4-nitro-phenyl)-amine, (benzotriazolylmethyl)(4-nitrophenyl)amine
| Molecular Formula | C13H11N5O2 |
|---|---|
| Molecular Weight | 269.09 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 88.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 269.09128 |
| Heavy Atoms | 20 |
| Complexity | 340.0 |
Chemical Identifiers
| CAS Number | 111098-19-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=NN2CNC3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | WBOWNVSDFCLQMH-UHFFFAOYSA-N |
Product Overview
N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline (CAS 111098-19-2), with molecular formula C13H11N5O2 and molecular weight 269.09 g/mol. IUPAC: N-(benzotriazol-1-ylmethyl)-4-nitroaniline.
Chemical Property Profile of N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline
Property Insights of N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline. The TPSA of 88.6 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline. Following Lipinski's Rule of Five, N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline has 1 hydrogen bond donor(s) and 5 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-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline?
The CAS number of N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline is 111098-19-2.
What is the molecular formula of N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline?
The molecular formula of N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline is C13H11N5O2.
What is the molecular weight of N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline?
The molecular weight of N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline is 269.09 g/mol.
Where can I buy N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline?
You can request a quote for N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline?
Yes, KEHONG BIO provides custom synthesis services for N-(1H-benzotriazol-1-ylmethyl)-4-nitroaniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.