3-Ethoxycarbonylmethylbenzothiazolium bromide
TL;DR: 3-Ethoxycarbonylmethylbenzothiazolium bromide (CAS 75584-89-3) is a chemical compound with molecular formula C11H12BrNO2S and molecular weight 300.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(1,3-benzothiazol-3-ium-3-yl)acetate bromide
Also Known As: 3-Ethoxycarbonylmethylbenzothiazolium bromide, 3-(ethoxycarbonylmethyl)benzothiazolium bromide, Benzothiazolium, 3-(2-ethoxy-2-oxoethyl)-, bromide, ethyl 2-(1,3-benzothiazol-3-ium-3-yl)acetate bromide, 3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-3-ium bromide
| Molecular Formula | C11H12BrNO2S |
|---|---|
| Molecular Weight | 300.98 g/mol |
| LogP | -1.2441 |
| Topological Polar Surface Area | 58.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 300.9772 |
| Heavy Atoms | 16 |
| Complexity | 235.0 |
Chemical Identifiers
| CAS Number | 75584-89-3 |
|---|---|
| SMILES | CCOC(=O)C[N+]1=CSC2=CC=CC=C21.[Br-] |
| InChIKey | WEDSBCNKXGVOCS-UHFFFAOYSA-M |
Product Overview
3-Ethoxycarbonylmethylbenzothiazolium bromide (CAS 75584-89-3), with molecular formula C11H12BrNO2S and molecular weight 300.98 g/mol. IUPAC: ethyl 2-(1,3-benzothiazol-3-ium-3-yl)acetate bromide.
Chemical Property Profile of 3-Ethoxycarbonylmethylbenzothiazolium bromide
Property Insights of 3-Ethoxycarbonylmethylbenzothiazolium bromide
The XLogP value of -1.2441 indicates that 3-Ethoxycarbonylmethylbenzothiazolium bromide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 58.4 Ų, 3-Ethoxycarbonylmethylbenzothiazolium bromide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Ethoxycarbonylmethylbenzothiazolium bromide 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 3-Ethoxycarbonylmethylbenzothiazolium bromide?
The CAS number of 3-Ethoxycarbonylmethylbenzothiazolium bromide is 75584-89-3.
What is the molecular formula of 3-Ethoxycarbonylmethylbenzothiazolium bromide?
The molecular formula of 3-Ethoxycarbonylmethylbenzothiazolium bromide is C11H12BrNO2S.
What is the molecular weight of 3-Ethoxycarbonylmethylbenzothiazolium bromide?
The molecular weight of 3-Ethoxycarbonylmethylbenzothiazolium bromide is 300.98 g/mol.
Where can I buy 3-Ethoxycarbonylmethylbenzothiazolium bromide?
You can request a quote for 3-Ethoxycarbonylmethylbenzothiazolium bromide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Ethoxycarbonylmethylbenzothiazolium bromide?
Yes, KEHONG BIO provides custom synthesis services for 3-Ethoxycarbonylmethylbenzothiazolium bromide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.