2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate
TL;DR: 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate (CAS 872463-55-3) is a chemical compound with molecular formula C13H6N4O6S and molecular weight 346.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,1,3-benzothiadiazol-5-yl 3,5-dinitrobenzoate
Also Known As: 2,1,3-benzothiadiazol-5-yl 3,5-dinitrobenzoate, benzo[c][1,2,5]thiadiazol-5-yl 3,5-dinitrobenzoate, 8-thia-7,9-diazabicyclo[4.3.0]nona-2,4,6,9-tetraen-3-yl 3,5-dinitrobenzoate
| Molecular Formula | C13H6N4O6S |
|---|---|
| Molecular Weight | 346.00 g/mol |
| LogP | 2.7269 |
| Topological Polar Surface Area | 138.36 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Exact Mass | 346.0008 |
| Heavy Atoms | 24 |
| Complexity | 953.2573 |
Chemical Identifiers
| CAS Number | 872463-55-3 |
|---|---|
| SMILES | C1=CC2=NSN=C2C=C1OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate (CAS 872463-55-3), with molecular formula C13H6N4O6S and molecular weight 346.00 g/mol. IUPAC: 2,1,3-benzothiadiazol-5-yl 3,5-dinitrobenzoate.
Chemical Property Profile of 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate
Property Insights of 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate
The XLogP value of 2.7269 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate. The TPSA of 138.36 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate. Following Lipinski's Rule of Five, 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate has 0 hydrogen bond donor(s) and 9 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-Benzothiadiazol-5-yl 3,5-dinitrobenzoate?
The CAS number of 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate is 872463-55-3.
What is the molecular formula of 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate?
The molecular formula of 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate is C13H6N4O6S.
What is the molecular weight of 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate?
The molecular weight of 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate is 346.00 g/mol.
Where can I buy 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate?
You can request a quote for 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate 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-Benzothiadiazol-5-yl 3,5-dinitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for 2,1,3-Benzothiadiazol-5-yl 3,5-dinitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.