Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
TL;DR: Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1) (CAS 60126-36-5) is a chemical compound with molecular formula C17H19NO4S and molecular weight 333.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-2-methyl-1,3-benzoxazol-3-ium;4-methylbenzenesulfonate
Also Known As: 2-methyl-3-ethyl-benzoxazolium tosylate, 2-Methyl-3-ethylbenzoxazolium p-toluenesulfonate, 3-Ethyl-2-methylbenzoxazolium p-toluenesulphonate, Benzoxazolium, 3-ethyl-2-methyl-, salt with 4-methylbenzenesulfonic acid (1:1), 3-ethyl-2-methylbenzoxazolium p-toluenesulfonate
| Molecular Formula | C17H19NO4S |
|---|---|
| Molecular Weight | 333.10 g/mol |
| LogP | 2.95 |
| Topological Polar Surface Area | 82.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 333.1035 |
| Heavy Atoms | 23 |
| Complexity | 353.0 |
Chemical Identifiers
| CAS Number | 60126-36-5 |
|---|---|
| SMILES | CC[N+]1=C(OC2=CC=CC=C21)C.CC1=CC=C(C=C1)S(=O)(=O)[O-] |
| InChIKey | VUQSSSLPKYLMFL-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1) (CAS 60126-36-5), with molecular formula C17H19NO4S and molecular weight 333.10 g/mol. IUPAC: 3-ethyl-2-methyl-1,3-benzoxazol-3-ium;4-methylbenzenesulfonate.
Chemical Property Profile of Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
Property Insights of Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)
The XLogP value of 2.95 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1). The TPSA of 82.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1). Following Lipinski's Rule of Five, Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1) 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 Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)?
The CAS number of Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1) is 60126-36-5.
What is the molecular formula of Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)?
The molecular formula of Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1) is C17H19NO4S.
What is the molecular weight of Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)?
The molecular weight of Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1) is 333.10 g/mol.
Where can I buy Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)?
You can request a quote for Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Benzoxazolium, 3-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.