3-Benzylbenzothiazolium
TL;DR: 3-Benzylbenzothiazolium (CAS 4614-22-6) is a chemical compound with molecular formula C14H12BrNS and molecular weight 304.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzyl-1,3-benzothiazol-3-ium bromide
Also Known As: 3-Benzylbenzothiazolium, N-Benzyl-benzothiazolium, 3-Benzylbenzothiazolium bromide, 3-benzylbenzothiazole, bromide, 3-benzyl-1,3-benzothiazol-3-ium bromide
| Molecular Formula | C14H12BrNS |
|---|---|
| Molecular Weight | 304.99 g/mol |
| LogP | 0.2411 |
| Topological Polar Surface Area | 3.88 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 304.98737 |
| Heavy Atoms | 17 |
| Complexity | 603.7004 |
Chemical Identifiers
| CAS Number | 4614-22-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)C[N+]2=CSC3=CC=CC=C32.[Br-] |
Product Overview
3-Benzylbenzothiazolium (CAS 4614-22-6), with molecular formula C14H12BrNS and molecular weight 304.99 g/mol. IUPAC: 3-benzyl-1,3-benzothiazol-3-ium bromide.
Chemical Property Profile of 3-Benzylbenzothiazolium
Property Insights of 3-Benzylbenzothiazolium
The XLogP value of 0.2411 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Benzylbenzothiazolium. With a topological polar surface area (TPSA) of 3.88 Ų, 3-Benzylbenzothiazolium exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Benzylbenzothiazolium has 0 hydrogen bond donor(s) and 1 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-Benzylbenzothiazolium?
The CAS number of 3-Benzylbenzothiazolium is 4614-22-6.
What is the molecular formula of 3-Benzylbenzothiazolium?
The molecular formula of 3-Benzylbenzothiazolium is C14H12BrNS.
What is the molecular weight of 3-Benzylbenzothiazolium?
The molecular weight of 3-Benzylbenzothiazolium is 304.99 g/mol.
Where can I buy 3-Benzylbenzothiazolium?
You can request a quote for 3-Benzylbenzothiazolium directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Benzylbenzothiazolium?
Yes, KEHONG BIO provides custom synthesis services for 3-Benzylbenzothiazolium and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.