benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt
TL;DR: benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt (CAS 63149-01-9) is a chemical compound with molecular formula C12H15NO4S2 and molecular weight 301.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Also Known As: Benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt, 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate, BAS 00009546, 5-Methoxy-2-methyl-3-(3-sulfopropyl)benzothiazolium inner salt, 5-methoxy-2-methyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium
| Molecular Formula | C12H15NO4S2 |
|---|---|
| Molecular Weight | 301.04 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 301.04425 |
| Heavy Atoms | 19 |
| Complexity | 382.0 |
Chemical Identifiers
| CAS Number | 63149-01-9 |
|---|---|
| SMILES | CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)[O-] |
| InChIKey | PPFNXRJKTUSEKT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt (CAS 63149-01-9), with molecular formula C12H15NO4S2 and molecular weight 301.04 g/mol. IUPAC: 3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.
Chemical Property Profile of benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt
Property Insights of benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt. Following Lipinski's Rule of Five, benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt 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 benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
The CAS number of benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt is 63149-01-9.
What is the molecular formula of benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
The molecular formula of benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt is C12H15NO4S2.
What is the molecular weight of benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
The molecular weight of benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt is 301.04 g/mol.
Where can I buy benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
You can request a quote for benzothiazolium, 5-methoxy-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 benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzothiazolium, 5-methoxy-2-methyl-3-(3-sulfopropyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.