2-(tert-Butyl)isonicotinic acid

Base Information

• Chemical Name: 2-(tert-Butyl)isonicotinic acid
• CAS No.: 91940-84-0
• Molecular Formula: C10H13NO2
• Molecular Weight: 179.219
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID80351209
• Wikidata: Q82127426
• Mol file: 91940-84-0.mol

Synonyms:2-(tert-Butyl)isonicotinic acid;91940-84-0;2-tert-butylpyridine-4-carboxylic Acid;2-tert-butyl-isonicotinic acid;MFCD04113815;2-tert-Butylisonicotinic acid;2-(tert-Butyl)isonicotinicacid;4-Pyridinecarboxylic acid, 2-(1,1-dimethylethyl)-;2-(tert-butyl)pyridine-4-carboxylic acid;2-tert-butyliso-nicotinic acid;SCHEMBL1759647;DTXSID80351209;ZVXZKPSVWZIJNW-UHFFFAOYSA-N;STL253426;AKOS000270417;AB17856;CS-W000642;DS-17027;SY069162;EN300-3048473;Z1198164134

Chemical Property of 2-(tert-Butyl)isonicotinic acid

Chemical Property:

• Boiling Point: 355.5±30.0 °C(Predicted)
• PKA: 2.05±0.10(Predicted)
• PSA: 50.19000
• Density: 1.107±0.06 g/cm3(Predicted)
• LogP: 2.07730
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.094628657
• Heavy Atom Count: 13
• Complexity: 196

Purity/Quality:

98%min ^*data from raw suppliers

2-(tert-Butyl)isonicotinicacid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(tert-Butyl)isonicotinic acid

There total 1 articles about 2-(tert-Butyl)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: 86.0%

2-(1,1-Dimethylethyl)pyridine-4-carbonitrile (33538-09-9) → 2-(tert-butyl)isonicotinic acid (91940-84-0)

Guidance literature:

With sodium hydroxide; In ethanol; Heating;

DOI:10.1135/cccc19970672

Reference yield: 91.0%

4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine (882670-69-1) + 2-(tert-butyl)isonicotinic acid (91940-84-0) → 2-(tert-butyl)-N-(4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)isonicotinamide

Guidance literature:

With 1-hydroxy-7-aza-benzotriazole; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20 ℃; for 68h;

Reference yield:

benzyl (1R,3R,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate hydrochloride + 2-(tert-butyl)isonicotinic acid (91940-84-0) → benzyl (1R,3R,5R)-2-(2-(tert-butyl)isonicotinoyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate

Guidance literature:

With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In 1-methyl-pyrrolidin-2-one; at 22 ℃; for 0.333333h;

upstream raw materials:

2-(1,1-Dimethylethyl)pyridine-4-carbonitrile

Downstream raw materials:

C₂₈H₃₀N₆O₃S

Refernces