1-Benzyl-6-Oxo-1,6-Dihydropyridine-3-Carboxylic Acid

Base Information

• Chemical Name: 1-Benzyl-6-Oxo-1,6-Dihydropyridine-3-Carboxylic Acid
• CAS No.: 4332-79-0
• Molecular Formula: C13H11NO3
• Molecular Weight: 229.235
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID20377367
• Wikidata: Q82166565
• Mol file: 4332-79-0.mol

Synonyms:4332-79-0;1-Benzyl-6-Oxo-1,6-Dihydropyridine-3-Carboxylic Acid;1-benzyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid;1-benzyl-6-oxopyridine-3-carboxylic acid;MFCD00101801;Oprea1_560373;1-Benzyl-6-oxo-1,6-dihydropyridine-3-carboxylicAcid;SCHEMBL1617368;DTXSID20377367;LDTBMEOGSQFGDK-UHFFFAOYSA-N;AC1296;AKOS005070950;7E-330S;SY037230;CS-0072269;FT-0680161;EN300-265732;J-504311;1-benzyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid;F2143-0001;Z356294124;1-BENZYL-6-OXO-1,6-DIHYDRO-3-PYRIDINECARBOXYLICACID;1-benzyl-6-oxo-1,6-dihydro-3-pyridinecarboxylic acid, AldrichCPR

Chemical Property of 1-Benzyl-6-Oxo-1,6-Dihydropyridine-3-Carboxylic Acid

Chemical Property:

• Vapor Pressure: 1.22E-08mmHg at 25°C
• Melting Point: 205-207 °C
• Refractive Index: 1.643
• Boiling Point: 443.3 °C at 760 mmHg
• PKA: 3.83±0.50(Predicted)
• Flash Point: 221.9 °C
• PSA: 59.30000
• Density: 1.355 g/cm³
• LogP: 1.59480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 229.07389321
• Heavy Atom Count: 17
• Complexity: 378

Purity/Quality:

98%min ^*data from raw suppliers

1-Benzyl-6-oxo-1,6-dihydro-3-pyridinecarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C=C(C=CC2=O)C(=O)O

Technology Process of 1-Benzyl-6-Oxo-1,6-Dihydropyridine-3-Carboxylic Acid

There total 10 articles about 1-Benzyl-6-Oxo-1,6-Dihydropyridine-3-Carboxylic Acid 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: 75.0%

1-benzyl-1,6-dihydro-6-imino-3-pyridiniumcarboxamide (107971-00-6) → 1-benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid (4332-79-0)

Guidance literature:

With potassium hydroxide; for 4h; Heating;

DOI:10.1002/jhet.5570230409

Reference yield: 60.0%

6-hydroxy-3-pyridinecarboxylic acid (5006-66-6) + benzyl bromide (100-39-0) → 1-benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid (4332-79-0)

Guidance literature:

6-hydroxy-3-pyridinecarboxylic acid; With potassium hydroxide; In methanol; for 0.0833333h; Heating / reflux;

benzyl bromide; In methanol; for 1.5h; Heating / reflux;

Reference yield:

5-acetyl-1-benzylpyridin-2(1H)-one (32684-80-3) → 1-benzyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid (4332-79-0)

Guidance literature:

With sodium hypoiodite;

DOI:10.1021/ja01537a063

upstream raw materials:

nicotinic acid

benzyl chloride

3-pyridinecarboxylic acid ethyl ester

methyl coumalate

Downstream raw materials:

1-Benzyl-6-oxo-1,6-dihydro-pyridine-3-carbonyl chloride

tert-butyl (2S)-2-{[(1-benzyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]amino}-5-{[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-chromen-6-yl)sulfonyl]carbamimidamido}pentanoate

1-benzyl-6-oxopiperidine-3-carboxylic acid

1-benzyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid hydrazide

Refernces

• 1、 -. "MODULATORS OF C3A RECEPTOR AND METHODS OF USE THEREOF". Page/Page column 110. . Retrieved 2008/12/07.