1-Methylpyridin-1-ium-3-carboxylate--hydrogen chloride (1/1)

Base Information

• Chemical Name: 1-Methylpyridin-1-ium-3-carboxylate--hydrogen chloride (1/1)
• CAS No.: 6138-41-6
• Molecular Formula: C7H7NO2^.HCl
• Molecular Weight: 173.599
• Hs Code.: 29333990
• DSSTox Substance ID: DTXSID30976921
• ChEMBL ID: CHEMBL489961
• Mol file: 6138-41-6.mol

Synonyms:Prestwick_70;SCHEMBL468365;CHEMBL489961;DTXSID30976921;BDBM50480286;AC-34972;T1429;T-6500;1-Methylpyridin-1-ium-3-carboxylate--hydrogen chloride (1/1)

Chemical Property of 1-Methylpyridin-1-ium-3-carboxylate--hydrogen chloride (1/1)

Chemical Property:

• Melting Point: ~260 °C (dec.)
• PSA: 44.01000
• LogP: -0.32340
• Storage Temp.: Inert atmosphere,Room Temperature
• Solubility.: Methanol (Slightly), Water
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 173.0243562
• Heavy Atom Count: 11
• Complexity: 130

Purity/Quality:

97% ^*data from raw suppliers

Trigonelline Hydrochloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[N+]1=CC=CC(=C1)C(=O)[O-].Cl
• Description: Trigonelline hydrochloride (N-methylnicotinic acid betaine hydrochloride) is a betaine type pyrimidine alkaloid found in various seeds, including coffee beans. Trigonelline is synthesized from nicotinic acid in many plant species. It has been reported that trigonelline has diverse biological activities, such as hypoglycemic, hypolipidemic, neuroprotective, antimigraine, sedative, memory-improving, antibacterial, antiviral, and anti-tumor activities. (The product is for research purpose only.)
• Uses: Trigonelline (chloride) is an alkaloid found in plants and coffee. Trigonelline is a product of niacin metabolism that is excreted in urine.

Technology Process of 1-Methylpyridin-1-ium-3-carboxylate--hydrogen chloride (1/1)

There total 2 articles about 1-Methylpyridin-1-ium-3-carboxylate--hydrogen chloride (1/1) which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

Trigonelline (535-83-1) → trigonelline hydrochloride (6138-41-6)

Guidance literature:

With hydrogenchloride; at 0 ℃;

Reference yield:

1-methylnicotinamide chloride (1005-24-9) → trigonelline hydrochloride (6138-41-6)

Guidance literature:

With sodium dihydrogenphosphate; phosphoric acid; at 60 ℃; Rate constant; var. pH and buffers or H₃PO₄;

DOI:10.1002/jps.2600820805

Reference yield:

trigonelline hydrochloride (6138-41-6) → pyridine (110-86-1) + nicotinic acid (59-67-6) + 1,4-dimethylpyridinium chloride (38078-47-6) + N-methylpyridinium chloride (7680-73-1)

Guidance literature:

at 220 ℃; Further Variations:; Temperatures; time dependence; Product distribution;

DOI:10.1021/jf011234k

upstream raw materials:

1-methylnicotinamide chloride

Trigonelline

Downstream raw materials:

pyridine

nicotinic acid

1,4-dimethylpyridinium chloride

N-methylpyridinium chloride