2-Acetylnicotinic acid

Base Information

• Chemical Name: 2-Acetylnicotinic acid
• CAS No.: 89942-59-6
• Molecular Formula: C8H7NO3
• Molecular Weight: 165.148
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID20888701
• Nikkaji Number: J1.674.207D
• Wikidata: Q72436479
• Mol file: 89942-59-6.mol

Synonyms:2-Acetylnicotinic acid;89942-59-6;2-Acetonicotinic acid;2-acetylpyridine-3-carboxylic Acid;3-Pyridinecarboxylic acid, 2-acetyl-;2-Acetylnicotinicacid;2-acetyl nicotinic acid;SCHEMBL2584629;AMY9400;DTXSID20888701;JYUCDFZMJMRPHS-UHFFFAOYSA-N;MFCD05662419;AKOS006295456;SB54033;FT-0642150;EN300-206970;O10637;A843379;2-(Bromomethyl)-6,7-dichloro-2,3-dihydrobenzo[b][1,4]dioxine

Chemical Property of 2-Acetylnicotinic acid

Chemical Property:

• Melting Point: 126-127 °C
• Boiling Point: 334.9±27.0 °C(Predicted)
• PKA: 3.40±0.10(Predicted)
• PSA: 67.26000
• Density: 1.303±0.06 g/cm3(Predicted)
• LogP: 0.98240
• Storage Temp.: 2-8°C
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 165.042593085
• Heavy Atom Count: 12
• Complexity: 203

Purity/Quality:

97% ^*data from raw suppliers

2-ACETONICOTINICACID 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C(C=CC=N1)C(=O)O

Technology Process of 2-Acetylnicotinic acid

There total 11 articles about 2-Acetylnicotinic 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: 80.0%

4-aza-3-chloro-3-methyl-1(3H)-isobenzofuranone (38070-71-2) → 2-acetylpyridine-3-carboxylic acid (89942-59-6)

Guidance literature:

In water; for 1h;

DOI:10.3987/R-1987-05-1263

Reference yield: 77.0%

3-acetoxy-4-aza-3-methyl-1(3H)-isobenzofuranone (111068-02-1) → 2-acetylpyridine-3-carboxylic acid (89942-59-6)

Guidance literature:

With sodium hydroxide; In water; for 0.5h; Heating;

DOI:10.3987/R-1987-05-1263

Reference yield: 70.0%

8-methylquinoline (611-32-5) → 2-acetylpyridine-3-carboxylic acid (89942-59-6)

Guidance literature:

8-methylquinoline; With sulfuric acid; oxygen; ozone; In water; at 1 ℃;

With air; In water; at 60 ℃; for 2h;

With sodium hydroxide; In water;

upstream raw materials:

4-aza-3-chloro-3-methyl-1(3H)-isobenzofuranone

8-methylquinoline

3-acetoxy-4-aza-3-methyl-1(3H)-isobenzofuranone

hydroxy-(5-oxo-5,7-dihydro-furo[3,4-b]pyridin-7-yl)-acetic acid

Downstream raw materials:

Pyridine-2,3-dicarboxylic acid