Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1)
TL;DR: Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) (CAS 64225-40-7) is a chemical compound with molecular formula C10H8BrNS and molecular weight 252.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
Also Known As: 3-propargylbenzothiazolium bromide, 3-prop-2-ynylbenzothiazole Bromide, 3-propargyl-benzothiazolium bromide, Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1), 3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide
| Molecular Formula | C10H8BrNS |
|---|---|
| Molecular Weight | 252.96 g/mol |
| LogP | -1.174 |
| Topological Polar Surface Area | 32.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 252.95609 |
| Heavy Atoms | 13 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 64225-40-7 |
|---|---|
| SMILES | C#CC[N+]1=CSC2=CC=CC=C21.[Br-] |
| InChIKey | GVFFCQFQKRXRAO-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) (CAS 64225-40-7), with molecular formula C10H8BrNS and molecular weight 252.96 g/mol. IUPAC: 3-prop-2-ynyl-1,3-benzothiazol-3-ium bromide.
Chemical Property Profile of Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1)
Property Insights of Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1)
The XLogP value of -1.174 indicates that Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 32.1 Ų, Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) has 0 hydrogen bond donor(s) and 2 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-(2-propyn-1-yl)-, bromide (1:1)?
The CAS number of Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) is 64225-40-7.
What is the molecular formula of Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1)?
The molecular formula of Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) is C10H8BrNS.
What is the molecular weight of Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1)?
The molecular weight of Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) is 252.96 g/mol.
Where can I buy Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1)?
You can request a quote for Benzothiazolium, 3-(2-propyn-1-yl)-, 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-(2-propyn-1-yl)-, bromide (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Benzothiazolium, 3-(2-propyn-1-yl)-, bromide (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.