3-Chloro-1,2,4-benzotriazine 1-oxide
TL;DR: 3-Chloro-1,2,4-benzotriazine 1-oxide (CAS 78460-52-3) is a chemical compound with molecular formula C7H4ClN3O and molecular weight 181.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-chloro-1-oxido-1,2,4-benzotriazin-1-ium
Also Known As: 3-chloro-1,2,4-benzotriazine 1-oxide, 3-chlorobenzo[e][1,2,4]triazine 1-oxide, 3-chloro-1-oxido-1,2,4-benzotriazin-1-ium, 3-Chloro-benzo[1,2,4]triazine 1-oxide, 1,2,4-Benzotriazine,3-chloro-, 1-oxide
| Molecular Formula | C7H4ClN3O |
|---|---|
| Molecular Weight | 181.00 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 51.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 181.00429 |
| Heavy Atoms | 12 |
| Complexity | 169.0 |
Chemical Identifiers
| CAS Number | 78460-52-3 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N=C(N=[N+]2[O-])Cl |
| InChIKey | YXKCIEQPVVUHJS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Chloro-1,2,4-benzotriazine 1-oxide (CAS 78460-52-3), with molecular formula C7H4ClN3O and molecular weight 181.00 g/mol. IUPAC: 3-chloro-1-oxido-1,2,4-benzotriazin-1-ium.
Chemical Property Profile of 3-Chloro-1,2,4-benzotriazine 1-oxide
Property Insights of 3-Chloro-1,2,4-benzotriazine 1-oxide
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Chloro-1,2,4-benzotriazine 1-oxide. With a topological polar surface area (TPSA) of 51.2 Ų, 3-Chloro-1,2,4-benzotriazine 1-oxide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Chloro-1,2,4-benzotriazine 1-oxide has 0 hydrogen bond donor(s) and 3 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 3-Chloro-1,2,4-benzotriazine 1-oxide?
The CAS number of 3-Chloro-1,2,4-benzotriazine 1-oxide is 78460-52-3.
What is the molecular formula of 3-Chloro-1,2,4-benzotriazine 1-oxide?
The molecular formula of 3-Chloro-1,2,4-benzotriazine 1-oxide is C7H4ClN3O.
What is the molecular weight of 3-Chloro-1,2,4-benzotriazine 1-oxide?
The molecular weight of 3-Chloro-1,2,4-benzotriazine 1-oxide is 181.00 g/mol.
Where can I buy 3-Chloro-1,2,4-benzotriazine 1-oxide?
You can request a quote for 3-Chloro-1,2,4-benzotriazine 1-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Chloro-1,2,4-benzotriazine 1-oxide?
Yes, KEHONG BIO provides custom synthesis services for 3-Chloro-1,2,4-benzotriazine 1-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.