4'-Nitrobenzo-12-crown-4
TL;DR: 4'-Nitrobenzo-12-crown-4 (CAS 78554-67-3) is a chemical compound with molecular formula C12H15NO6 and molecular weight 269.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
14-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
Also Known As: 4'-Nitrobenzo-12-crown-4, 4-Nitrobenzo-12-crown-4, J1.056.363A, 14-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene, AB00709306-01
| Molecular Formula | C12H15NO6 |
|---|---|
| Molecular Weight | 269.09 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 82.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 0 |
| Exact Mass | 269.08994 |
| Heavy Atoms | 19 |
| Complexity | 282.0 |
Chemical Identifiers
| CAS Number | 78554-67-3 |
|---|---|
| SMILES | C1COCCOC2=C(C=CC(=C2)[N+](=O)[O-])OCCO1 |
| InChIKey | UUQRTEFANVWPTD-UHFFFAOYSA-N |
Product Overview
4'-Nitrobenzo-12-crown-4 (CAS 78554-67-3), with molecular formula C12H15NO6 and molecular weight 269.09 g/mol. IUPAC: 14-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene.
Chemical Property Profile of 4'-Nitrobenzo-12-crown-4
Property Insights of 4'-Nitrobenzo-12-crown-4
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4'-Nitrobenzo-12-crown-4. The TPSA of 82.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 4'-Nitrobenzo-12-crown-4. Following Lipinski's Rule of Five, 4'-Nitrobenzo-12-crown-4 has 0 hydrogen bond donor(s) and 6 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 4'-Nitrobenzo-12-crown-4?
The CAS number of 4'-Nitrobenzo-12-crown-4 is 78554-67-3.
What is the molecular formula of 4'-Nitrobenzo-12-crown-4?
The molecular formula of 4'-Nitrobenzo-12-crown-4 is C12H15NO6.
What is the molecular weight of 4'-Nitrobenzo-12-crown-4?
The molecular weight of 4'-Nitrobenzo-12-crown-4 is 269.09 g/mol.
Where can I buy 4'-Nitrobenzo-12-crown-4?
You can request a quote for 4'-Nitrobenzo-12-crown-4 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4'-Nitrobenzo-12-crown-4?
Yes, KEHONG BIO provides custom synthesis services for 4'-Nitrobenzo-12-crown-4 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.