benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt
TL;DR: benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt (CAS 63148-95-8) is a chemical compound with molecular formula C13H17NO5S2 and molecular weight 331.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate
Also Known As: 3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate, Benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt, 5,6-Dimethoxy-2-methyl-3-(3-sulfonatopropyl)benzothiazol-3-ium, 3-(5,6-dimethoxy-2-methylbenzothiazol-3-yl)propanesulfonic acid, 5,6-DIMETHOXY-2-METHYL-3-(3-SULFONATOPROPYL)-1,3-BENZOTHIAZOL-3-IUM
| Molecular Formula | C13H17NO5S2 |
|---|---|
| Molecular Weight | 331.05 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 331.0548 |
| Heavy Atoms | 21 |
| Complexity | 425.0 |
Chemical Identifiers
| CAS Number | 63148-95-8 |
|---|---|
| SMILES | CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)[O-] |
| InChIKey | FZYBQTUSQBICMA-UHFFFAOYSA-N |
Product Overview
benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt (CAS 63148-95-8), with molecular formula C13H17NO5S2 and molecular weight 331.05 g/mol. IUPAC: 3-(5,6-dimethoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonate.
Chemical Property Profile of benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt
Property Insights of benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt. Following Lipinski's Rule of Five, benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt has 0 hydrogen bond donor(s) and 6 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, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
The CAS number of benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt is 63148-95-8.
What is the molecular formula of benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
The molecular formula of benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt is C13H17NO5S2.
What is the molecular weight of benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
The molecular weight of benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt is 331.05 g/mol.
Where can I buy benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
You can request a quote for benzothiazolium, 5,6-dimethoxy-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, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzothiazolium, 5,6-dimethoxy-2-methyl-3-(3-sulfopropyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.