3-Nitrocoumarin
TL;DR: 3-Nitrocoumarin (CAS 28448-04-6) is a chemical compound with molecular formula C9H5NO4 and molecular weight 191.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-nitrochromen-2-one
Also Known As: 3-nitrocoumarin, 3-nitro-2H-chromen-2-one, 3-nitrochromen-2-one, Coumarin, 3-nitro-, 2H-1-Benzopyran-2-one, 3-nitro-
| Molecular Formula | C9H5NO4 |
|---|---|
| Molecular Weight | 191.02 g/mol |
| LogP | 1.7012 |
| Topological Polar Surface Area | 73.35 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 191.02185 |
| Heavy Atoms | 14 |
| Complexity | 557.98566 |
Chemical Identifiers
| CAS Number | 28448-04-6 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=C(C(=O)O2)[N+](=O)[O-] |
Product Overview
3-Nitrocoumarin (CAS 28448-04-6), with molecular formula C9H5NO4 and molecular weight 191.02 g/mol. IUPAC: 3-nitrochromen-2-one.
Chemical Property Profile of 3-Nitrocoumarin
Property Insights of 3-Nitrocoumarin
The XLogP value of 1.7012 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Nitrocoumarin. The TPSA of 73.35 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-Nitrocoumarin. Following Lipinski's Rule of Five, 3-Nitrocoumarin has 0 hydrogen bond donor(s) and 4 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-Nitrocoumarin?
The CAS number of 3-Nitrocoumarin is 28448-04-6.
What is the molecular formula of 3-Nitrocoumarin?
The molecular formula of 3-Nitrocoumarin is C9H5NO4.
What is the molecular weight of 3-Nitrocoumarin?
The molecular weight of 3-Nitrocoumarin is 191.02 g/mol.
Where can I buy 3-Nitrocoumarin?
You can request a quote for 3-Nitrocoumarin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Nitrocoumarin?
Yes, KEHONG BIO provides custom synthesis services for 3-Nitrocoumarin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.