Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide
TL;DR: Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide (CAS 211808-98-9) is a chemical compound with molecular formula C9H9N3O3 and molecular weight 207.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3-oxidobenzotriazol-3-ium-1-carboxylate
Also Known As: Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide, 3-ethoxycarbonylbenzotriazole 1-oxide, ethyl 3-oxidobenzotriazol-3-ium-1-carboxylate, AE-848/31946058
| Molecular Formula | C9H9N3O3 |
|---|---|
| Molecular Weight | 207.06 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 69.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 207.06439 |
| Heavy Atoms | 15 |
| Complexity | 249.0 |
Chemical Identifiers
| CAS Number | 211808-98-9 |
|---|---|
| SMILES | CCOC(=O)N1C2=CC=CC=C2[N+](=N1)[O-] |
| InChIKey | MOAQJDAITNSVBU-UHFFFAOYSA-N |
Product Overview
Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide (CAS 211808-98-9), with molecular formula C9H9N3O3 and molecular weight 207.06 g/mol. IUPAC: ethyl 3-oxidobenzotriazol-3-ium-1-carboxylate.
Chemical Property Profile of Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide
Property Insights of Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide. The TPSA of 69.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide. Following Lipinski's Rule of Five, Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-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 Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide?
The CAS number of Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide is 211808-98-9.
What is the molecular formula of Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide?
The molecular formula of Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide is C9H9N3O3.
What is the molecular weight of Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide?
The molecular weight of Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide is 207.06 g/mol.
Where can I buy Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide?
You can request a quote for Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 1H-1,2,3-benzotriazole-1-carboxylate 3-oxide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.