Isotrigonelline

Base Information

• Chemical Name: Isotrigonelline
• CAS No.: 824-77-1
• Molecular Formula: C₇H₇NO₂
• Molecular Weight: 137.138
• UNII: H684MTM055
• Wikidata: Q27279695
• Mol file: 824-77-1.mol

Synonyms:Isotrigonelline;1-methylpyridin-1-ium-4-carboxylate;4-Carboxy-1-methylpyridinium betaine;N-METHYLISONICOTINATE;UNII-H684MTM055;824-77-1;Pyridinium, 4-carboxy-1-methyl-, inner salt;H684MTM055;4-Carboxy-1-methylpyridiniumhydroxide, inner salt;Pyridinium, 4-carboxy-1-methyl-, hydroxide, inner salt;starbld0027383;SDCCGMLS-0064674.P001;ISONICOTINIC ACID N-METHYL.BETA.INE;Q27279695

Chemical Property of Isotrigonelline

Chemical Property:

• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.047678466
• Heavy Atom Count: 10
• Complexity: 122

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Isotrigonelline

There total 6 articles about Isotrigonelline 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:

4-nitrophenyl N-methylpyridinium-4-carboxylate toluene-4-sulfonate salt → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + 4-carboxy-1-methylpyridinium inner salt monohydrate (824-77-1)

Guidance literature:

With 1H-imidazole; water; N-2-hydroxyethylpiperazine-N'-2-ethanesulfonic acid; In acetonitrile; at 25 ℃; pH=8.00; Kinetics;

DOI:10.1039/b301936p

Reference yield:

3-nitrophenyl N-methylpyridinium-4-carboxylate toluene-4-sulfonate salt → meta-nitrophenol (554-84-7) + 4-carboxy-1-methylpyridinium inner salt monohydrate (824-77-1)

Guidance literature:

With 1H-imidazole; water; N-2-hydroxyethylpiperazine-N'-2-ethanesulfonic acid; In acetonitrile; at 25 ℃; pH=8.00; Kinetics;

DOI:10.1039/b301936p

Reference yield:

4-(3-chloro-phenoxycarbonyl)-1-methyl-pyridinium; toluene-4-sulfonate → 3-monochlorophenol (108-43-0) + 4-carboxy-1-methylpyridinium inner salt monohydrate (824-77-1)

Guidance literature:

With 1H-imidazole; water; N-2-hydroxyethylpiperazine-N'-2-ethanesulfonic acid; In acetonitrile; at 25 ℃; pH=7.99; Kinetics;

DOI:10.1039/b301936p

Downstream raw materials:

1-methylpiperidine-4-carboxylic acid

ethyl 1-methylisonipecotate

1-methyl-4-carboxypyridinium chloride

Refernces