(4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate
TL;DR: (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate (CAS 444792-04-5) is a chemical compound with molecular formula C14H8N4O5 and molecular weight 312.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(4-oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate
Also Known As: (4-oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate, AI-204/31724050, 3-({4-nitrobenzoyl}oxy)-1,2,3-benzotriazin-4(3H)-one
| Molecular Formula | C14H8N4O5 |
|---|---|
| Molecular Weight | 312.05 g/mol |
| LogP | 0.9687 |
| Topological Polar Surface Area | 117.22 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 312.04947 |
| Heavy Atoms | 23 |
| Complexity | 964.8136 |
Chemical Identifiers
| CAS Number | 444792-04-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)N(N=N2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-] |
Product Overview
(4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate (CAS 444792-04-5), with molecular formula C14H8N4O5 and molecular weight 312.05 g/mol. IUPAC: (4-oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate.
Chemical Property Profile of (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate
Property Insights of (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate
The XLogP value of 0.9687 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate. The TPSA of 117.22 Ų falls within the moderate polarity range, balancing permeability and solubility for (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate. Following Lipinski's Rule of Five, (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate has 0 hydrogen bond donor(s) and 7 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-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate?
The CAS number of (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate is 444792-04-5.
What is the molecular formula of (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate?
The molecular formula of (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate is C14H8N4O5.
What is the molecular weight of (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate?
The molecular weight of (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate is 312.05 g/mol.
Where can I buy (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate?
You can request a quote for (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate?
Yes, KEHONG BIO provides custom synthesis services for (4-Oxo-1,2,3-benzotriazin-3-yl) 4-nitrobenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.