2-[4-(Tert-butyl)phenoxy]nicotinic acid

Base Information

• Chemical Name: 2-[4-(Tert-butyl)phenoxy]nicotinic acid
• CAS No.: 54659-69-7
• Molecular Formula: C16H17NO3
• Molecular Weight: 271.316
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID80384214
• Wikidata: Q82176187
• Mol file: 54659-69-7.mol

Synonyms:54659-69-7;2-[4-(tert-butyl)phenoxy]nicotinic acid;2-(4-tert-butylphenoxy)pyridine-3-carboxylic acid;2-(4-(tert-butyl)phenoxy)nicotinic acid;2-(4-(tert-butyl)phenoxy)pyridine-3-carboxylic acid;Maybridge4_000128;Oprea1_445112;SCHEMBL2763118;DTXSID80384214;CWEMPNYYKUSIDA-UHFFFAOYSA-N;HMS1521F18;MFCD00067839;AKOS000263600;MS-7971;2-(4-(tert-butyl)phenoxy)nicotinicacid;IDI1_030710;2-(4'-Tert-Butylphenoxy)Nicotinic Acid;BRD-K96644069-001-01-1

Chemical Property of 2-[4-(Tert-butyl)phenoxy]nicotinic acid

Chemical Property:

• PSA: 59.42000
• LogP: 3.86960
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.12084340
• Heavy Atom Count: 20
• Complexity: 329

Purity/Quality:

99%min ^*data from raw suppliers

2-(4-(tert-butyl)phenoxy)pyridine-3-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OC2=C(C=CC=N2)C(=O)O

Technology Process of 2-[4-(Tert-butyl)phenoxy]nicotinic acid

There total 2 articles about 2-[4-(Tert-butyl)phenoxy]nicotinic 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: 86.0%

2-chloronicotinic acid (2942-59-8) + para-tert-butylphenol (98-54-4) → 2-[4-(tert-butyl)phenoxy]nicotinic acid (54659-69-7)

Guidance literature:

With sodium; In methanol; at 190 ℃; for 20h;

DOI:10.1039/b709805g

Reference yield:

→ 2-[4-(tert-butyl)phenoxy]nicotinic acid (54659-69-7)

Guidance literature:

entspr. subst. Phenol (in NaOMe/Me.), 1. 2-Chlor-nicotinsaeure, 2. (nach Abdampfen), Δ (180grad);

DOI:10.1021/jm00235a001

Reference yield: 26.0%

2-[4-(tert-butyl)phenoxy]nicotinic acid (54659-69-7) + α-(aminomethyl)-4-[2-(1-methylethoxy)phenyl]-1-piperazineethanol (239807-63-7) → 2-(4-tert-butyl-phenoxy)-N-{2-hydroxy-3-[4-(2-isopropoxy-phenyl)-piperazin-1-yl]-propyl}-nicotinamide

Guidance literature:

With benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; dmap; In dichloromethane; at 20 ℃; for 18h;

DOI:10.1016/S0968-0896(00)00151-6

upstream raw materials:

2-chloronicotinic acid

para-tert-butylphenol

Refernces

• 1、 -. "PYRIDYL-AZA(THIO)XANTHONE SENSITIZER COMPRISING LANTHANIDE(III) ION COMPLEXING COMPOUNDS, THEIR LUMINESCENT LANTHANIDE (III) ION COMPLEXES AND USE THEREOF AS FLUORESCENT LABELS.". Page/Page column 34. . Retrieved 2010/08/08.
• 2、 Montgomery, Craig P.,New, Elizabeth J.,Palsson, Lars O.,Parker, David,Batsanov, Andrei S.,Lamarque, Laurent. "Emissive and cell-permeable 3-pyridyl- and 3-pyrazolyl-4-azaxanthone lanthanide complexes and their behaviour in cellulo". experimental part. p. 2186 - 2213. Retrieved 2010/03/30.