3-(2,2-Dimethyl-propionylamino)-isonicotinic acid

Base Information

• Chemical Name: 3-(2,2-Dimethyl-propionylamino)-isonicotinic acid
• CAS No.: 86847-91-8
• Molecular Formula: C₁₁H₁₄N₂O₃
• Molecular Weight: 222.244
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID00522671
• Wikidata: Q82388148
• Mol file: 86847-91-8.mol

Synonyms:86847-91-8;3-(2,2-Dimethyl-propionylamino)-isonicotinic acid;3-Pivalamidoisonicotinic acid;3-(Pivaloylamino)isonicotinic acid;3-(2,2-dimethylpropanoylamino)pyridine-4-carboxylic acid;3-(2,2-dimethylpropanamido)pyridine-4-carboxylic acid;3-(2,2-Dimethylpropanamido)pyridine-4-barboxylic acid;3-Pivalamidoisonicotinicacid;DTXSID00522671;MFCD06659008;AKOS013715406;AB25866;BS-24110;CS-0195743;E90005;3-[(2,2-dimethylpropanoyl)amino]isonicotinic acid;3-(2,2-Dimethyl-propionylamino)-isonicotinic acid, AldrichCPR

Chemical Property of 3-(2,2-Dimethyl-propionylamino)-isonicotinic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 500.236°C at 760 mmHg
• Flash Point: 256.334°C
• PSA: 79.29000
• Density: 1.25g/cm³
• LogP: 1.83740
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 222.10044231
• Heavy Atom Count: 16
• Complexity: 283

Purity/Quality:

97% ^*data from raw suppliers

3-(2,2-Dimethyl-propionylamino)-isonicotinic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)NC1=C(C=CN=C1)C(=O)O

Technology Process of 3-(2,2-Dimethyl-propionylamino)-isonicotinic acid

There total 5 articles about 3-(2,2-Dimethyl-propionylamino)-isonicotinic 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: 85.0%

carbon dioxide (124-38-9,18923-20-1) + N-(pyridin-3-yl)pivalamide (70298-88-3) → 3-<(2,2-Dimethyl-1-oxopropyl)amino>-4-pyridinecarboxylic Acid (86847-91-8)

Guidance literature:

With n-butyllithium; N,N,N,N,-tetramethylethylenediamine; In diethyl ether; hexane; 1.) -10 degC, 2 h, 2.) 1 h;

DOI:10.1002/jhet.5570260119

Reference yield: 57.0%

→ 3-<(2,2-Dimethyl-1-oxopropyl)amino>-4-pyridinecarboxylic Acid (86847-91-8)

Guidance literature:

With lithium hydroxide monohydrate; water; In tetrahydrofuran;

With hydrogenchloride; In tetrahydrofuran; water; for 0.0833333h;

Reference yield:

pyridin-3-ylamine (462-08-8) → 3-<(2,2-Dimethyl-1-oxopropyl)amino>-4-pyridinecarboxylic Acid (86847-91-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 73 percent / triethylamine / CH₂Cl₂ / 2 h / Ambient temperature

2: 1.) n-BuLi; 2.) ether/ice / 1.) THF, 0 deg C, 3h; 2.) -78 deg C to room temp.

With n-butyllithium; diethyl ether; Methamphetamin; triethylamine; In dichloromethane;

DOI:10.1021/jo00168a007

upstream raw materials:

Dimethyldisulphide

N-(pyridin-3-yl)pivalamide

carbon dioxide

pyridin-3-ylamine

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