Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt

Base Information

• Chemical Name: Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt
• CAS No.: 15990-43-9
• Deprecated CAS: 15534-78-8,72319-22-3,97387-07-0,934390-61-1,72319-22-3,97387-07-0
• Molecular Formula: C13H11NO2
• Molecular Weight: 213.236
• Hs Code.: 2942000000
• European Community (EC) Number: 240-129-1
• DSSTox Substance ID: DTXSID0065989
• Wikidata: Q72441623
• Mol file: 15990-43-9.mol

Synonyms:15990-43-9;N-Benzylniacin;1-benzylpyridin-1-ium-3-carboxylate;Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt;1-Benzyl-3-carboxylatopyridinium;EINECS 240-129-1;Pyridinium, 3-carboxy-1-(phenylmethyl)-, hydroxide, inner salt;1-benzylpyridinium-3-carboxylate;1-Benzyl pyridinium-3-carboxylate;1-Benzyl pyridinium 3-carboxylate;SCHEMBL124993;DTXSID0065989;AKOS015890307;1-(phenylmethyl)-3-pyridin-1-iumcarboxylate;FT-0659296;A810087;W-107982;Pyridinium, 1-benzyl-3-carboxy-, hydroxide, inner salt

Chemical Property of Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt

Chemical Property:

• Appearance/Colour: light yellow paste
• PSA: 44.01000
• Density: 1.09 g/cm³
• LogP: 0.38590
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 213.078978594
• Heavy Atom Count: 16
• Complexity: 231

Purity/Quality:

≥48.0% ^*data from raw suppliers

N-BENZYLNICOTINAMIDE AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)[O-]
• Uses: N-Benzylniacin can be used as a top brightener and leveling agent in alkaline zinc plating.

Technology Process of Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt

There total 8 articles about Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt 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:

1-benzylnicotinamide chloride (5096-13-9) → N-benzyl nicotinic acid (15990-43-9)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/jo01102a006

Reference yield:

nicotinic acid (59-67-6) → N-benzyl nicotinic acid (15990-43-9)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂SO₄ / 24 h / Heating

2: benzene / 3 h / Heating

3: Dowex 1 (OH(-) form) X₈

With Dowex 1 (OH(-) form) X₈; sulfuric acid; In benzene;

DOI:10.1016/S0031-9422(00)80430-6

Reference yield:

methyl 3-pyridinecarboxylate (93-60-7) → N-benzyl nicotinic acid (15990-43-9)

Guidance literature:

Multi-step reaction with 2 steps

1: benzene / 3 h / Heating

2: Dowex 1 (OH(-) form) X₈

With Dowex 1 (OH(-) form) X₈; In benzene;

DOI:10.1016/S0031-9422(00)80430-6

upstream raw materials:

1-benzylnicotinamide chloride

1'-Benzyl-3,4,5,6,1',2'-hexahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid amide

nicotinic acid

methyl 3-pyridinecarboxylate

Refernces

• 1、 Lynn, David G.,Lewis, David H.,Tramontano, William A.,Evans, Lance S.. "INDUCTION OF CELL ARREST IN G2: STRUCTURAL SPECIFICITY OF TRIGONELLINE". . p. 1225 - 1228. Retrieved 2007/10/02.