4-Nitroisothiazole
TL;DR: 4-Nitroisothiazole (CAS 931-07-7) is a chemical compound with molecular formula C3H2N2O2S and molecular weight 129.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-nitro-1,2-thiazole
Also Known As: 4-Nitroisothiazole, 4-Nitro-isothiazole, 4-nitro-1,2-thiazole, ISOTHIAZOLE, 4-NITRO-, BRN 0907283
| Molecular Formula | C3H2N2O2S |
|---|---|
| Molecular Weight | 129.98 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 87.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 129.9837 |
| Heavy Atoms | 8 |
| Complexity | 102.0 |
Chemical Identifiers
| CAS Number | 931-07-7 |
|---|---|
| SMILES | C1=C(C=NS1)[N+](=O)[O-] |
| InChIKey | FNXPAYVHLSTHQY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-Nitroisothiazole (CAS 931-07-7), with molecular formula C3H2N2O2S and molecular weight 129.98 g/mol. IUPAC: 4-nitro-1,2-thiazole.
Chemical Property Profile of 4-Nitroisothiazole
Property Insights of 4-Nitroisothiazole
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Nitroisothiazole. The TPSA of 87.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Nitroisothiazole. Following Lipinski's Rule of Five, 4-Nitroisothiazole 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 4-Nitroisothiazole?
The CAS number of 4-Nitroisothiazole is 931-07-7.
What is the molecular formula of 4-Nitroisothiazole?
The molecular formula of 4-Nitroisothiazole is C3H2N2O2S.
What is the molecular weight of 4-Nitroisothiazole?
The molecular weight of 4-Nitroisothiazole is 129.98 g/mol.
Where can I buy 4-Nitroisothiazole?
You can request a quote for 4-Nitroisothiazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Nitroisothiazole?
Yes, KEHONG BIO provides custom synthesis services for 4-Nitroisothiazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.