benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt
TL;DR: benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt (CAS 51981-33-0) is a chemical compound with molecular formula C11H12ClNO4S and molecular weight 289.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(5-chloro-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
Also Known As: 5-Chloro-2-methyl-3-(3-sulphonatopropyl)benzoxazolium, BAS 00107574, 5-Chloro-2-methyl-1-sulfopropylbenzoxazole, Benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt, 5-Chloro-2-methyl-sulfopropyl benzoxazole
| Molecular Formula | C11H12ClNO4S |
|---|---|
| Molecular Weight | 289.02 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 82.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 289.01755 |
| Heavy Atoms | 18 |
| Complexity | 370.0 |
Chemical Identifiers
| CAS Number | 51981-33-0 |
|---|---|
| SMILES | CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-] |
| InChIKey | FGLWJZIQGDRVHX-UHFFFAOYSA-N |
Product Overview
benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt (CAS 51981-33-0), with molecular formula C11H12ClNO4S and molecular weight 289.02 g/mol. IUPAC: 3-(5-chloro-2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate.
Chemical Property Profile of benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt
Property Insights of benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt. The TPSA of 82.6 Ų falls within the moderate polarity range, balancing permeability and solubility for benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt. Following Lipinski's Rule of Five, benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt 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, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt?
The CAS number of benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt is 51981-33-0.
What is the molecular formula of benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt?
The molecular formula of benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt is C11H12ClNO4S.
What is the molecular weight of benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt?
The molecular weight of benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt is 289.02 g/mol.
Where can I buy benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt?
You can request a quote for benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzoxazolium, 5-chloro-2-methyl-3-(3-sulfopropyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.