6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate
TL;DR: 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate (CAS 66194-29-4) is a chemical compound with molecular formula C8H6N2O3 and molecular weight 178.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethanone
Also Known As: 6-acetyl-2,1,3-benzoxadiazol-1-ium-1-olate, Ethanone, 1-(3-oxido-2,1,3-benzoxadiazol-5-yl)-, 1-(3-oxido-2,1,3-benzoxadiazol-5-yl)ethanone, 1-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethanone, 1-(1-oxido-[2,1,3]benzoxadiazol-1-ium-6-yl)-ethanone
| Molecular Formula | C8H6N2O3 |
|---|---|
| Molecular Weight | 178.04 g/mol |
| LogP | 0.6638 |
| Topological Polar Surface Area | 70.04 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 178.03784 |
| Heavy Atoms | 13 |
| Complexity | 475.1939 |
Chemical Identifiers
| CAS Number | 66194-29-4 |
|---|---|
| SMILES | CC(=O)C1=CC2=[N+](ON=C2C=C1)[O-] |
Product Overview
6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate (CAS 66194-29-4), with molecular formula C8H6N2O3 and molecular weight 178.04 g/mol. IUPAC: 1-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)ethanone.
Chemical Property Profile of 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate
Property Insights of 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate
The XLogP value of 0.6638 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate. The TPSA of 70.04 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate. Following Lipinski's Rule of Five, 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate 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 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate?
The CAS number of 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate is 66194-29-4.
What is the molecular formula of 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate?
The molecular formula of 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate is C8H6N2O3.
What is the molecular weight of 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate?
The molecular weight of 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate is 178.04 g/mol.
Where can I buy 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate?
You can request a quote for 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate?
Yes, KEHONG BIO provides custom synthesis services for 6-Acetyl-2,1,3-benzoxadiazol-1-ium-1-olate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.