Isopropyl 3-Acetylpyridine-2-carboxylate

Base Information

• Chemical Name: Isopropyl 3-Acetylpyridine-2-carboxylate
• CAS No.: 195812-68-1
• Molecular Formula: C₁₁H₁₃NO₃
• Molecular Weight: 207.229
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID30396009
• Nikkaji Number: J1.485.593I
• Wikidata: Q82196450
• Mol file: 195812-68-1.mol

Synonyms:Isopropyl 3-Acetylpyridine-2-carboxylate;195812-68-1;isopropyl 3-acetylpicolinate;propan-2-yl 3-acetylpyridine-2-carboxylate;DTXSID30396009;MFCD01314548;AKOS015909001;TS-00386;CS-0318345;FT-0627471;3-Acetylpyridine-2-carboxylic acid isopropyl ester;A813825;Isopropyl 3-acetyl-2-pyridinecarboxylate, AldrichCPR;2-Pyridinecarboxylicacid,3-acetyl-,1-methylethyl ester

Chemical Property of Isopropyl 3-Acetylpyridine-2-carboxylate

Chemical Property:

• Vapor Pressure: 9.18E-05mmHg at 25°C
• Melting Point: 35°C
• Refractive Index: 1.508
• Boiling Point: 140-142°C 1mm
• Flash Point: 159.1°C
• PSA: 56.26000
• Density: 1.117g/cm³
• LogP: 1.84940
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 207.08954328
• Heavy Atom Count: 15
• Complexity: 250

Purity/Quality:

99% ^*data from raw suppliers

Isopropyl 3-acetylpyridine-2-carboxylate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 41
• Safety Statements: 22-24/25-39-26

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Isopropyl 3-Acetylpyridine-2-carboxylate

There total 2 articles about Isopropyl 3-Acetylpyridine-2-carboxylate 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:

2-(2-Isopropoxycarbonyl-pyridine-3-carbonyl)-malonic acid diethyl ester → 2-propyl 3-acetylpyridine-2-carboxylate (195812-68-1)

Guidance literature:

With hydrogenchloride; Yield given. Multistep reaction; 1.) toluene, 2.) DMSO, H₂O, 125 deg C, 2 h;

DOI:10.1016/S0968-0896(97)00057-6

Reference yield:

isopropyl 3-(chlorocarbonyl)pyridine-2-carboxylate (142777-96-6) → 2-propyl 3-acetylpyridine-2-carboxylate (195812-68-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) Et₃N, MgCl₂ / 1.) toluene, RT, 1.5 h, 2.) toluene, 0 deg C

2: 1.) 37percent aq. HCl / 1.) toluene, 2.) DMSO, H₂O, 125 deg C, 2 h

With hydrogenchloride; triethylamine; magnesium chloride;

DOI:10.1016/S0968-0896(97)00057-6

upstream raw materials:

isopropyl 3-(chlorocarbonyl)pyridine-2-carboxylate

Refernces