2-Hydroxy-3-nitrothiochromen-4-one
TL;DR: 2-Hydroxy-3-nitrothiochromen-4-one (CAS 52140-90-6) is a chemical compound with molecular formula C9H5NO4S and molecular weight 222.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-hydroxy-3-nitrothiochromen-4-one
Also Known As: 2-hydroxy-3-nitrothiochromen-4-one, 4-hydroxy-3-nitro-1-thiocoumarin, 4-Hydroxy-3-nitro-thiochromen-2-one, BAS 01256156, 4-hydroxy-3-nitrobenzo[e]thiin-2-one
| Molecular Formula | C9H5NO4S |
|---|---|
| Molecular Weight | 222.99 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 222.99393 |
| Heavy Atoms | 15 |
| Complexity | 347.0 |
Chemical Identifiers
| CAS Number | 52140-90-6 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)C(=C(S2)O)[N+](=O)[O-] |
| InChIKey | OPXMONNKAQEARX-UHFFFAOYSA-N |
Product Overview
2-Hydroxy-3-nitrothiochromen-4-one (CAS 52140-90-6), with molecular formula C9H5NO4S and molecular weight 222.99 g/mol. IUPAC: 2-hydroxy-3-nitrothiochromen-4-one.
Chemical Property Profile of 2-Hydroxy-3-nitrothiochromen-4-one
Property Insights of 2-Hydroxy-3-nitrothiochromen-4-one
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Hydroxy-3-nitrothiochromen-4-one. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Hydroxy-3-nitrothiochromen-4-one. Following Lipinski's Rule of Five, 2-Hydroxy-3-nitrothiochromen-4-one 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 2-Hydroxy-3-nitrothiochromen-4-one?
The CAS number of 2-Hydroxy-3-nitrothiochromen-4-one is 52140-90-6.
What is the molecular formula of 2-Hydroxy-3-nitrothiochromen-4-one?
The molecular formula of 2-Hydroxy-3-nitrothiochromen-4-one is C9H5NO4S.
What is the molecular weight of 2-Hydroxy-3-nitrothiochromen-4-one?
The molecular weight of 2-Hydroxy-3-nitrothiochromen-4-one is 222.99 g/mol.
Where can I buy 2-Hydroxy-3-nitrothiochromen-4-one?
You can request a quote for 2-Hydroxy-3-nitrothiochromen-4-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Hydroxy-3-nitrothiochromen-4-one?
Yes, KEHONG BIO provides custom synthesis services for 2-Hydroxy-3-nitrothiochromen-4-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.