![2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate structure](/static/products/6802/680215-55-8.webp)
2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate
TL;DR: 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate (CAS 680215-55-8) is a chemical compound with molecular formula C17H17NO5S and molecular weight 347.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 8-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate
Also Known As: 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate, ethyl 8-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate, 2-({[6-(ethoxycarbonyl)-2,4-dihydro-1,3-benzodioxin-8-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
| Molecular Formula | C17H17NO5S |
|---|---|
| Molecular Weight | 347.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 95.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 347.08273 |
| Heavy Atoms | 24 |
| Complexity | 424.0 |
Chemical Identifiers
| CAS Number | 680215-55-8 |
|---|---|
| SMILES | CCOC(=O)C1=CC2=C(C(=C1)CSC3=CC=CC=[N+]3[O-])OCOC2 |
| InChIKey | GLXSRKWTMDXDOF-UHFFFAOYSA-N |
Product Overview
2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate (CAS 680215-55-8), with molecular formula C17H17NO5S and molecular weight 347.08 g/mol. IUPAC: ethyl 8-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-4H-1,3-benzodioxine-6-carboxylate.
Chemical Property Profile of 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate
Property Insights of 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate. The TPSA of 95.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate. Following Lipinski's Rule of Five, 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate 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 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate?
The CAS number of 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate is 680215-55-8.
What is the molecular formula of 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate?
The molecular formula of 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate is C17H17NO5S.
What is the molecular weight of 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate?
The molecular weight of 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate is 347.08 g/mol.
Where can I buy 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate?
You can request a quote for 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate?
Yes, KEHONG BIO provides custom synthesis services for 2-({[6-(ethoxycarbonyl)-4H-1,3-benzodioxin-8-yl]methyl}thio)pyridinium-1-olate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.