Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1)
TL;DR: Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1) (CAS 60388-20-7) is a chemical compound with molecular formula C14H15NO5S and molecular weight 309.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzenesulfonate;1-methylpyridin-1-ium-3-carboxylic acid
Also Known As: trigonelline tosylate, 3-Carboxy-1-methylpyridinium toluene-p-sulphonate, Pyridinium, 3-carboxy-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1), N-Methyl-3-carboxypyridinium p-toluene sulfonate, N-METHYL-3-CARBOXYPYRIDINIUM TOSYLATE
| Molecular Formula | C14H15NO5S |
|---|---|
| Molecular Weight | 309.07 g/mol |
| LogP | 1.11 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 309.0671 |
| Heavy Atoms | 21 |
| Complexity | 329.0 |
Chemical Identifiers
| CAS Number | 60388-20-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)C(=O)O |
| InChIKey | WHOCGBIEBJQMMS-UHFFFAOYSA-N |
Product Overview
Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1) (CAS 60388-20-7), with molecular formula C14H15NO5S and molecular weight 309.07 g/mol. IUPAC: 4-methylbenzenesulfonate;1-methylpyridin-1-ium-3-carboxylic acid.
Chemical Property Profile of Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1)
Property Insights of Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1)
The XLogP value of 1.11 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1). The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1). Following Lipinski's Rule of Five, Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1) has 1 hydrogen bond donor(s) and 5 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 Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1)?
The CAS number of Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1) is 60388-20-7.
What is the molecular formula of Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1)?
The molecular formula of Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1) is C14H15NO5S.
What is the molecular weight of Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1)?
The molecular weight of Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1) is 309.07 g/mol.
Where can I buy Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1)?
You can request a quote for Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1)?
Yes, KEHONG BIO provides custom synthesis services for Pyridinium, 3-carboxy-1-methyl-, 4-methylbenzenesulfonate (1:1) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.