Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)
TL;DR: Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) (CAS 3121-52-6) is a chemical compound with molecular formula C10H10BrNO2S and molecular weight 286.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid bromide
Also Known As: Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide, 3-2-methylbenzothiazoleiumbromide, 3- -2-methylbenzothiazoleiumbromide, 3-(Carboxymethyl)-2-methylbenzothiazoleium bromide, 3-Carboxymethyl-2-methyl-benzothiazol-3-ium
| Molecular Formula | C10H10BrNO2S |
|---|---|
| Molecular Weight | 286.96 g/mol |
| LogP | -1.41 |
| Topological Polar Surface Area | 69.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 286.96155 |
| Heavy Atoms | 15 |
| Complexity | 234.0 |
Chemical Identifiers
| CAS Number | 3121-52-6 |
|---|---|
| SMILES | CC1=[N+](C2=CC=CC=C2S1)CC(=O)O.[Br-] |
| InChIKey | NOFDPRUYWCIJRV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) (CAS 3121-52-6), with molecular formula C10H10BrNO2S and molecular weight 286.96 g/mol. IUPAC: 2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid bromide.
Chemical Property Profile of Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)
Property Insights of Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)
The XLogP value of -1.41 indicates that Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 69.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1). Following Lipinski's Rule of Five, Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) has 1 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, 3-(carboxymethyl)-2-methyl-, bromide (1:1)?
The CAS number of Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) is 3121-52-6.
What is the molecular formula of Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)?
The molecular formula of Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) is C10H10BrNO2S.
What is the molecular weight of Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)?
The molecular weight of Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) is 286.96 g/mol.
Where can I buy Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)?
You can request a quote for Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Benzothiazolium, 3-(carboxymethyl)-2-methyl-, bromide (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.