3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one
TL;DR: 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one (CAS 3506-90-9) is a chemical compound with molecular formula C17H16N2O5 and molecular weight 328.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(3-nitrophenyl)-3-[(3-nitrophenyl)methyl]butan-2-one
Also Known As: 3-(3-nitrobenzyl)-4-(3-nitrophenyl)butan-2-one, 1,1-Bis-<3-nitro-benzyl>-aceton, 4-(3-nitrophenyl)-3-[(3-nitrophenyl)methyl]butan-2-one
| Molecular Formula | C17H16N2O5 |
|---|---|
| Molecular Weight | 328.11 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 328.10593 |
| Heavy Atoms | 24 |
| Complexity | 435.0 |
Chemical Identifiers
| CAS Number | 3506-90-9 |
|---|---|
| SMILES | CC(=O)C(CC1=CC(=CC=C1)[N+](=O)[O-])CC2=CC(=CC=C2)[N+](=O)[O-] |
| InChIKey | VHPPSAAEDZTCTE-UHFFFAOYSA-N |
Product Overview
3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one (CAS 3506-90-9), with molecular formula C17H16N2O5 and molecular weight 328.11 g/mol. IUPAC: 4-(3-nitrophenyl)-3-[(3-nitrophenyl)methyl]butan-2-one.
Chemical Property Profile of 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one
Property Insights of 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one
The XLogP value of 3.5 indicates that 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 109.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one. Following Lipinski's Rule of Five, 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one has 0 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 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one?
The CAS number of 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one is 3506-90-9.
What is the molecular formula of 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one?
The molecular formula of 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one is C17H16N2O5.
What is the molecular weight of 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one?
The molecular weight of 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one is 328.11 g/mol.
Where can I buy 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one?
You can request a quote for 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-Nitrobenzyl)-4-(3-nitrophenyl)butan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.