N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline
TL;DR: N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline (CAS 329080-34-4) is a chemical compound with molecular formula C13H10ClN5O2 and molecular weight 303.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline
Also Known As: N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline, N-(benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline, (benzotriazolylmethyl)(4-chloro-3-nitrophenyl)amine, N-(benzotriazol-1-ylmethyl)-4-chloro-3-nitro-aniline, N-[(1H-1,2,3-benzotriazol-1-yl)methyl]-4-chloro-3-nitroaniline
| Molecular Formula | C13H10ClN5O2 |
|---|---|
| Molecular Weight | 303.05 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 88.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 303.0523 |
| Heavy Atoms | 21 |
| Complexity | 380.0 |
Chemical Identifiers
| CAS Number | 329080-34-4 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=NN2CNC3=CC(=C(C=C3)Cl)[N+](=O)[O-] |
| InChIKey | VEHBGKSEGKRUMK-UHFFFAOYSA-N |
Product Overview
N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline (CAS 329080-34-4), with molecular formula C13H10ClN5O2 and molecular weight 303.05 g/mol. IUPAC: N-(benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline.
Chemical Property Profile of N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline
Property Insights of N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline
The XLogP value of 3.3 indicates that N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 88.6 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline. Following Lipinski's Rule of Five, N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-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-chloro-3-nitroaniline?
The CAS number of N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline is 329080-34-4.
What is the molecular formula of N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline?
The molecular formula of N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline is C13H10ClN5O2.
What is the molecular weight of N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline?
The molecular weight of N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline is 303.05 g/mol.
Where can I buy N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline?
You can request a quote for N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-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-chloro-3-nitroaniline?
Yes, KEHONG BIO provides custom synthesis services for N-(1H-benzotriazol-1-ylmethyl)-4-chloro-3-nitroaniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.