benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt
TL;DR: benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt (CAS 55526-95-9) is a chemical compound with molecular formula C12H15NO3S2 and molecular weight 285.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate
Also Known As: 2-methyl-3- benzothiazolium, (?)-Butaclamol hydrochloride, Benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt, BAS 00482282, 2-Methyl-3-(4-sulphonatobutyl)benzothiazolium
| Molecular Formula | C12H15NO3S2 |
|---|---|
| Molecular Weight | 285.05 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 285.04935 |
| Heavy Atoms | 18 |
| Complexity | 353.0 |
Chemical Identifiers
| CAS Number | 55526-95-9 |
|---|---|
| SMILES | CC1=[N+](C2=CC=CC=C2S1)CCCCS(=O)(=O)[O-] |
| InChIKey | XPDBNOKCSYBVMY-UHFFFAOYSA-N |
Product Overview
benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt (CAS 55526-95-9), with molecular formula C12H15NO3S2 and molecular weight 285.05 g/mol. IUPAC: 4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonate.
Chemical Property Profile of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt
Property Insights of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt. The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt. Following Lipinski's Rule of Five, benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, 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 benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt?
The CAS number of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt is 55526-95-9.
What is the molecular formula of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt?
The molecular formula of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt is C12H15NO3S2.
What is the molecular weight of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt?
The molecular weight of benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt is 285.05 g/mol.
Where can I buy benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt?
You can request a quote for benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, 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, 2-methyl-3-(4-sulfobutyl)-, inner salt?
Yes, KEHONG BIO provides custom synthesis services for benzothiazolium, 2-methyl-3-(4-sulfobutyl)-, inner salt and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.