4-Benzylamino-3-nitrocoumarin
TL;DR: 4-Benzylamino-3-nitrocoumarin (CAS 50527-29-2) is a chemical compound with molecular formula C16H12N2O4 and molecular weight 296.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(benzylamino)-3-nitrochromen-2-one
Also Known As: 4-Benzylamino-3-nitrocoumarin, 4-(benzylamino)-3-nitro-2H-chromen-2-one, 4-(benzylamino)-3-nitrochromen-2-one, COUMARIN, 4-BENZYLAMINO-3-NITRO-, 4-Benzylamino-3-nitro-chromen-2-one
| Molecular Formula | C16H12N2O4 |
|---|---|
| Molecular Weight | 296.08 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 84.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 296.0797 |
| Heavy Atoms | 22 |
| Complexity | 477.0 |
Chemical Identifiers
| CAS Number | 50527-29-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNC2=C(C(=O)OC3=CC=CC=C32)[N+](=O)[O-] |
| InChIKey | DLBIJZSVHCCMOX-UHFFFAOYSA-N |
Product Overview
4-Benzylamino-3-nitrocoumarin (CAS 50527-29-2), with molecular formula C16H12N2O4 and molecular weight 296.08 g/mol. IUPAC: 4-(benzylamino)-3-nitrochromen-2-one.
Chemical Property Profile of 4-Benzylamino-3-nitrocoumarin
Property Insights of 4-Benzylamino-3-nitrocoumarin
The XLogP value of 3.7 indicates that 4-Benzylamino-3-nitrocoumarin is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 84.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Benzylamino-3-nitrocoumarin. Following Lipinski's Rule of Five, 4-Benzylamino-3-nitrocoumarin 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 4-Benzylamino-3-nitrocoumarin?
The CAS number of 4-Benzylamino-3-nitrocoumarin is 50527-29-2.
What is the molecular formula of 4-Benzylamino-3-nitrocoumarin?
The molecular formula of 4-Benzylamino-3-nitrocoumarin is C16H12N2O4.
What is the molecular weight of 4-Benzylamino-3-nitrocoumarin?
The molecular weight of 4-Benzylamino-3-nitrocoumarin is 296.08 g/mol.
Where can I buy 4-Benzylamino-3-nitrocoumarin?
You can request a quote for 4-Benzylamino-3-nitrocoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Benzylamino-3-nitrocoumarin?
Yes, KEHONG BIO provides custom synthesis services for 4-Benzylamino-3-nitrocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.