2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide
TL;DR: 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide (CAS 40345-49-1) is a chemical compound with molecular formula C6H6N2O3 and molecular weight 154.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-one
Also Known As: 4-Oxo-4,5,6,7-tetrahydrobenzofuroxan, 6,7-Dihydro-2,1,3-benzoxadiazol-4(5H)-one 1-oxide, 4-oxo-4,5,6,7-tetrahydrobenzo[c][1,2,5]oxadiazole 1-oxide, 4-oxo-4,5,6,7-tetrahydro-2,1,3-benzoxadiazol-1-ium-1-olate, 1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-one
| Molecular Formula | C6H6N2O3 |
|---|---|
| Molecular Weight | 154.04 g/mol |
| LogP | 0.5 |
| Topological Polar Surface Area | 68.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 154.03784 |
| Heavy Atoms | 11 |
| Complexity | 185.0 |
Chemical Identifiers
| CAS Number | 40345-49-1 |
|---|---|
| SMILES | C1CC2=[N+](ON=C2C(=O)C1)[O-] |
| InChIKey | JZJKEJLEBBRJMD-UHFFFAOYSA-N |
Product Overview
2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide (CAS 40345-49-1), with molecular formula C6H6N2O3 and molecular weight 154.04 g/mol. IUPAC: 1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-4-one.
Chemical Property Profile of 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide
Property Insights of 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide
The XLogP value of 0.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide. The TPSA of 68.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide. Following Lipinski's Rule of Five, 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide 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 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide?
The CAS number of 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide is 40345-49-1.
What is the molecular formula of 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide?
The molecular formula of 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide is C6H6N2O3.
What is the molecular weight of 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide?
The molecular weight of 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide is 154.04 g/mol.
Where can I buy 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide?
You can request a quote for 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide?
Yes, KEHONG BIO provides custom synthesis services for 2,1,3-Benzoxadiazol-4(5H)-one, 6,7-dihydro-, 1-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.