Pyridinium, 3-carboxy-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)

Base Information

• Chemical Name: Pyridinium, 3-carboxy-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)
• CAS No.: 60388-20-7
• Molecular Formula: C14H15NO5S
• Molecular Weight: 309.3376
• European Community (EC) Number: 262-209-5
• UNII: T63236EG5C
• DSSTox Substance ID: DTXSID4069399
• Mol file: 60388-20-7.mol

Synonyms:trigonelline;trigonelline chloride;trigonelline iodide;trigonelline ion;trigonelline tosylate

Chemical Property of Pyridinium, 3-carboxy-1-methyl-, salt with 4-methylbenzenesulfonic acid (1:1)

Chemical Property:

• Melting Point: 218oC (decomposes)
• PSA: 106.76000
• LogP: 1.19710
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 309.06709375
• Heavy Atom Count: 21
• Complexity: 329

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=CC(=C1)C(=O)O

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