N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline
TL;DR: N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline (CAS 191602-76-3) is a chemical compound with molecular formula C14H12N2O4 and molecular weight 272.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline
Also Known As: N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline, N-(Benzo[d][1,3]dioxol-5-ylmethyl)-3-nitroaniline, benzodioxolylmethylnitroaniline, (R)-2,3-Diaminopropanoic acid, JS-190C
| Molecular Formula | C14H12N2O4 |
|---|---|
| Molecular Weight | 272.08 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 76.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 272.0797 |
| Heavy Atoms | 20 |
| Complexity | 347.0 |
Chemical Identifiers
| CAS Number | 191602-76-3 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CNC3=CC(=CC=C3)[N+](=O)[O-] |
| InChIKey | ZWBFXQHQQBRJCG-UHFFFAOYSA-N |
Product Overview
N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline (CAS 191602-76-3), with molecular formula C14H12N2O4 and molecular weight 272.08 g/mol. IUPAC: N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline.
Chemical Property Profile of N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline
Property Insights of N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline
The XLogP value of 3.2 indicates that N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 76.3 Ų falls within the moderate polarity range, balancing permeability and solubility for N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline. Following Lipinski's Rule of Five, N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline?
The CAS number of N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline is 191602-76-3.
What is the molecular formula of N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline?
The molecular formula of N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline is C14H12N2O4.
What is the molecular weight of N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline?
The molecular weight of N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline is 272.08 g/mol.
Where can I buy N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline?
You can request a quote for N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline?
Yes, KEHONG BIO provides custom synthesis services for N-(1,3-benzodioxol-5-ylmethyl)-3-nitroaniline and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.