1-(4-Nitrobenzyl)azepane
TL;DR: 1-(4-Nitrobenzyl)azepane (CAS 414884-97-2) is a chemical compound with molecular formula C13H18N2O2 and molecular weight 234.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(4-nitrophenyl)methyl]azepane
Also Known As: 1-(4-nitrobenzyl)azepane, 1-[(4-nitrophenyl)methyl]azepane, Cambridge id 5265738
| Molecular Formula | C13H18N2O2 |
|---|---|
| Molecular Weight | 234.14 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 234.13683 |
| Heavy Atoms | 17 |
| Complexity | 236.0 |
Chemical Identifiers
| CAS Number | 414884-97-2 |
|---|---|
| SMILES | C1CCCN(CC1)CC2=CC=C(C=C2)[N+](=O)[O-] |
| InChIKey | AORADOSMPZNEAL-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-(4-Nitrobenzyl)azepane (CAS 414884-97-2), with molecular formula C13H18N2O2 and molecular weight 234.14 g/mol. IUPAC: 1-[(4-nitrophenyl)methyl]azepane.
Chemical Property Profile of 1-(4-Nitrobenzyl)azepane
Property Insights of 1-(4-Nitrobenzyl)azepane
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(4-Nitrobenzyl)azepane. With a topological polar surface area (TPSA) of 49.1 Ų, 1-(4-Nitrobenzyl)azepane exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-(4-Nitrobenzyl)azepane has 0 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 1-(4-Nitrobenzyl)azepane?
The CAS number of 1-(4-Nitrobenzyl)azepane is 414884-97-2.
What is the molecular formula of 1-(4-Nitrobenzyl)azepane?
The molecular formula of 1-(4-Nitrobenzyl)azepane is C13H18N2O2.
What is the molecular weight of 1-(4-Nitrobenzyl)azepane?
The molecular weight of 1-(4-Nitrobenzyl)azepane is 234.14 g/mol.
Where can I buy 1-(4-Nitrobenzyl)azepane?
You can request a quote for 1-(4-Nitrobenzyl)azepane directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-Nitrobenzyl)azepane?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-Nitrobenzyl)azepane and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.