2-Isobutylthiazole

Base Information

• Chemical Name: 2-Isobutylthiazole
• CAS No.: 18640-74-9
• Molecular Formula: C7H11NS
• Molecular Weight: 141.237
• Hs Code.: 29341000
• European Community (EC) Number: 242-470-1
• NSC Number: 290430
• UNII: 7N03TDY75D
• DSSTox Substance ID: DTXSID5025653
• Nikkaji Number: J45.613F
• Wikidata: Q17193142
• Metabolomics Workbench ID: 45163
• ChEMBL ID: CHEMBL1870000
• Mol file: 18640-74-9.mol

Synonyms:2-isobutyl-1,3-thiazole

Chemical Property of 2-Isobutylthiazole

Chemical Property:

• Appearance/Colour: Colorless to light yellow liquid
• Vapor Pressure: 1.09mmHg at 25°C
• Refractive Index: n20/D 1.495(lit.)
• Boiling Point: 182.7 °C at 760 mmHg
• PKA: 3.24±0.10(Predicted)
• Flash Point: 57.8 °C
• PSA: 41.13000
• Density: 1.02 g/cm³
• LogP: 2.34160
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 141.06122053
• Heavy Atom Count: 9
• Complexity: 83

Purity/Quality:

99% ^*data from raw suppliers

2-Isobutylthiazole >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=NC=CS1
• Description: 2-Isobutylthiazole has an odor of tomato leaves. Synthesized via cyclization of aliphatic amides with a,p-dibromo ether.

Technology Process of 2-Isobutylthiazole

There total 2 articles about 2-Isobutylthiazole 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: 82.0%

2-(methanesulfonyl)thiazole (69749-91-3) + Isobutyl bromide (78-77-3) → 2-isobutylthiazole (18640-74-9)

Guidance literature:

Isobutyl bromide; With magnesium; In tetrahydrofuran; at 40 - 45 ℃; for 2h; Inert atmosphere;

2-(methanesulfonyl)thiazole; In tetrahydrofuran; at 0 - 20 ℃; for 1h; Inert atmosphere;

Reference yield:

→ 2-isobutylthiazole (18640-74-9)

Guidance literature:

Red. v. 2-Isobutyl-Δ³-thiazolin mit Chloranil (Bsp.1), bzw. 2,3-Dichlor-5,6-dicyanobenzochinon (Bsp.3), bzw. Benzochinon (Bsp.4);

Reference yield: 99.0%

iodobenzene (591-50-4) + 2-isobutylthiazole (18640-74-9) → 2-isobutyl-5-phenyl-1,3-thiazole (600732-10-3)

Guidance literature:

With triphenylphosphine; silver carbonate; [Pd((diphenylphosphanyl)ferrocene)Cl₂]*CH₂Cl₂; In water; at 60 ℃; for 24h;

DOI:10.1002/anie.200702141

upstream raw materials:

2-(methanesulfonyl)thiazole

Isobutyl bromide

Downstream raw materials:

2-isobutyl-5-phenyl-1,3-thiazole

3-(2-isobutyl-thiazol-5-yl)-5-nitro-1-trityl-1H-indazole

2-(iso-butyl)-5-(p-tolyl)thiazole

2-isobutyl-5-((3-methyl-1-tosylindolin-3-yl)methyl)thiazole

Refernces

• 1、 -. "Thiazole, imidazole and oxazole compounds and treatments of disorders associated with protein aging". . . Retrieved 2008/06/13.