4-(2,2-Dimethylpropanamido)pyridine-3-carboxylic acid

Base Information

• Chemical Name: 4-(2,2-Dimethylpropanamido)pyridine-3-carboxylic acid
• CAS No.: 125867-31-4
• Molecular Formula: C11H14 N2 O3
• Molecular Weight: 222.24000
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID00381523
• Wikidata: Q82172408
• Mol file: 125867-31-4.mol

Synonyms:125867-31-4;4-[(2,2-Dimethylpropanoyl)Amino]Nicotinic Acid;4-Pivalamidonicotinic acid;4-(2,2-dimethylpropanamido)pyridine-3-carboxylic acid;4-(2,2,2-Trimethylacetamino)pyridine-3-carboxylic acid;4-(2,2-dimethylpropanoylamino)pyridine-3-carboxylic acid;4-(Pivaloylamino)nicotinic acid;3-Pyridinecarboxylic acid, 4-[(2,2-dimethyl-1-oxopropyl)amino]-;4-(2,2,2-Trimethylacetamido)nicotinic acid;Maybridge3_004453;4-pivaloylaminopyridine-3-carboxylic acid;4-Pivalamidonicotinicacid;DTXSID00381523;HMS1443K09;MFCD03407344;AKOS015908951;CCG-249540;IDI1_015840;TS-00526;CS-0195737;FT-0617301;E89676;EN300-133466;BRD-K27455222-001-01-0;Z1649677186;3-Pyridinecarboxylicacid,4-[(2,2-dimethyl-1-oxopropyl)amino]-

Chemical Property of 4-(2,2-Dimethylpropanamido)pyridine-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 7.18E-09mmHg at 25°C
• Melting Point: 246oC
• Boiling Point: 449.6oC at 760 mmHg
• Flash Point: 225.7oC
• PSA: 79.29000
• Density: 1.249g/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:

99%, ^*data from raw suppliers

4-[(2,2-Dimethylpropanoyl)amino]nicotinicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(2,2-Dimethylpropanamido)pyridine-3-carboxylic acid

There total 1 articles about 4-(2,2-Dimethylpropanamido)pyridine-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: 95.0%

carbon dioxide (124-38-9,18923-20-1) + 4-N-pivaloylaminopyridine (70298-89-4) → 4-pivaloylaminopyridine-3-carboxylic acid (125867-31-4)

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:

2-piperazin-1-yl-6-trifluoromethyl-4-(3,4,5-trifluoro-phenyl)-1H-benzoimidazole (683242-29-7) + 4-pivaloylaminopyridine-3-carboxylic acid (125867-31-4) → 2,2-dimethyl-N-(3-{4-[6-trifluoromethyl-4-(3,4,5-trifluoro-phenyl)-1H-benzoimidazol-2-yl]-piperazine-1-carbonyl}-pyridin-4-yl)-propionamide, trifluoroacetic acid salt (683242-28-6)

Guidance literature:

With PS-carbodiimide; benzotriazol-1-ol; In DMF (N,N-dimethyl-formamide); dichloromethane; at 20 ℃; for 16h;

Reference yield:

4-pivaloylaminopyridine-3-carboxylic acid (125867-31-4) → 2-tert-butylpyrido[4,3-d]pyrimidin-4(3H)-one (705291-54-9)

Guidance literature:

Multi-step reaction with 2 steps

1: acetic anhydride / 2 h / Heating

2: 5.155 g / NH₃ / 24 h / 20 °C

With ammonia; acetic anhydride;

DOI:10.1016/j.tet.2004.02.040

upstream raw materials:

carbon dioxide

4-N-pivaloylaminopyridine

Downstream raw materials:

2-tert-butylpyrido[4,3-d]pyrimidin-4(3H)-one

2-tert-butyl-8-iodopyrido[4,3-d]pyrimidin-4(3H)-one

2,2-dimethyl-N-(3-{4-[6-trifluoromethyl-4-(3,4,5-trifluoro-phenyl)-1H-benzoimidazol-2-yl]-piperazine-1-carbonyl}-pyridin-4-yl)-propionamide, trifluoroacetic acid salt

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