Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1)
TL;DR: Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1) (CAS 40360-18-7) is a chemical compound with molecular formula C12H14NO3S+ and molecular weight 252.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid
Also Known As: Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide, Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1), 3-(2-Carboxyethyl)-6-methoxy-2-methylbenzothiazol-3-ium, 3-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid, RefChem:566330
| Molecular Formula | C12H14NO3S+ |
|---|---|
| Molecular Weight | 252.07 g/mol |
| LogP | 1.98052 |
| Topological Polar Surface Area | 50.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 252.06944 |
| Heavy Atoms | 17 |
| Complexity | 562.1212 |
Chemical Identifiers
| CAS Number | 40360-18-7 |
|---|---|
| SMILES | CC1=[N+](C2=C(S1)C=C(C=C2)OC)CCC(=O)O |
Product Overview
Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1) (CAS 40360-18-7), with molecular formula C12H14NO3S+ and molecular weight 252.07 g/mol. IUPAC: 3-(6-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propanoic acid.
Chemical Property Profile of Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1)
Property Insights of Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1)
The XLogP value of 1.98052 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1). With a topological polar surface area (TPSA) of 50.41 Ų, Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1) exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1) has 1 hydrogen bond donor(s) and 3 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-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1)?
The CAS number of Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1) is 40360-18-7.
What is the molecular formula of Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1)?
The molecular formula of Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1) is C12H14NO3S+.
What is the molecular weight of Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1)?
The molecular weight of Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1) is 252.07 g/mol.
Where can I buy Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1)?
You can request a quote for Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (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-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Benzothiazolium, 3-(2-carboxyethyl)-6-methoxy-2-methyl-, iodide (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.