Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide

Base Information

• Chemical Name: Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide
• CAS No.: 23019-61-6
• Molecular Formula: C15H16NO2.Br
• Molecular Weight: 322.202
• DSSTox Substance ID: DTXSID00441893
• Mol file: 23019-61-6.mol

Synonyms:23019-61-6;Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide;1-Benzyl-4-ethoxycarbonylpyridinium bromide;ethyl 1-benzylpyridin-1-ium-4-carboxylate;bromide;Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide (1:1);1-Benzyl-4-carboxy-pyridinium Ethyl Ester Bromide;SCHEMBL7962605;DTXSID00441893;QDURSZTWSNZWLI-UHFFFAOYSA-M;AKOS024341800

Chemical Property of Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide

Chemical Property:

• PSA: 30.18000
• LogP: -0.79690
• Solubility.: Methanol, Water
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 321.03644
• Heavy Atom Count: 19
• Complexity: 253

Purity/Quality:

99% ^*data from raw suppliers

1-Benzyl-4-carboxy-pyridiniumEthylEsterBromide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=[N+](C=C1)CC2=CC=CC=C2.[Br-]
• Uses: Intermediate in the preparation of Iso Guvacine (I819560), a GABAA receptor agonist.

Technology Process of Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide

There total 1 articles about Pyridinium, 4-(ethoxycarbonyl)-1-(phenylmethyl)-, bromide 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: 100.0%

isonicotinic acid ethylester (1570-45-2) + benzyl bromide (100-39-0) → 1-benzyl-4-(ethoxycarbonyl)pyridin-1-ium bromide (23019-61-6)

Guidance literature:

In acetone; benzene; at 20 ℃; for 24h;

DOI:10.1039/b103586j

Reference yield: 82.0%

1-benzyl-4-(ethoxycarbonyl)pyridin-1-ium bromide (23019-61-6) → ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate (23019-62-7)

Guidance literature:

With tetrahydroxydiboron; potassium tert-butylate; water; In methanol; at 60 ℃; for 8h; Inert atmosphere;

DOI:10.1039/d1ob00300c

Reference yield: 80.0%

1-benzyl-4-(ethoxycarbonyl)pyridin-1-ium bromide (23019-61-6) → N-benzyl isonipecotic acid ethyl ester (24228-40-8)

Guidance literature:

With formic acid; C₂₉H₃₂ClIrNO; sodium formate; In water; for 36h; pH=4.5; Reflux;

DOI:10.1002/chem.201500016

upstream raw materials:

isonicotinic acid ethylester

benzyl bromide

Downstream raw materials:

N-benzyl-4-carbethoxypyridinyl

1,4-dibenzyl-piperidine-4-carboxylic acid ethyl ester

ethyl 1-benzyl-1,2,3,6-tetrahydropyridine-4-carboxylate

N-benzyl isonipecotic acid ethyl ester

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