2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium
TL;DR: 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium (CAS 68025-27-4) is a chemical compound with molecular formula C22H25NO5S and molecular weight 415.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-(2-ethoxybut-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
Also Known As: BAS 00107545, 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium, Benzoxazolium, 2-(2-ethoxy-1-butenyl)-5-phenyl-3-(3-sulfopropyl)-, inner salt, 2-(2-Ethoxy-1-butenyl)-5-phenyl-3-(3-sulfopropyl)benzoxazolium inner salt, 3-[2-(2-Ethoxybut-1-en-1-yl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
| Molecular Formula | C22H25NO5S |
|---|---|
| Molecular Weight | 415.15 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 91.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 415.14536 |
| Heavy Atoms | 29 |
| Complexity | 625.0 |
Chemical Identifiers
| CAS Number | 68025-27-4 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)[O-])OCC |
| InChIKey | HBFKQGKELXIJKJ-UHFFFAOYSA-N |
Product Overview
2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium (CAS 68025-27-4), with molecular formula C22H25NO5S and molecular weight 415.15 g/mol. IUPAC: 3-[2-(2-ethoxybut-1-enyl)-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.
Chemical Property Profile of 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium
Property Insights of 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium
The XLogP value of 4.2 indicates that 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium. Following Lipinski's Rule of Five, 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium has 0 hydrogen bond donor(s) and 5 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-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium?
The CAS number of 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium is 68025-27-4.
What is the molecular formula of 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium?
The molecular formula of 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium is C22H25NO5S.
What is the molecular weight of 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium?
The molecular weight of 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium is 415.15 g/mol.
Where can I buy 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium?
You can request a quote for 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-Ethoxybut-1-enyl)-5-phenyl-3-(3-sulphonatopropyl)benzoxazolium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.