5-Isopropylisoxazole-4-carboxylic acid

Base Information

• Chemical Name: 5-Isopropylisoxazole-4-carboxylic acid
• CAS No.: 134541-05-2
• Molecular Formula: C7H9NO3
• Molecular Weight: 155.153
• Hs Code.: 2934999090
• European Community (EC) Number: 845-093-6
• DSSTox Substance ID: DTXSID10564027
• Nikkaji Number: J396.796D
• Wikidata: Q82448594
• Mol file: 134541-05-2.mol

Synonyms:5-Isopropylisoxazole-4-carboxylic acid;134541-05-2;5-propan-2-yl-1,2-oxazole-4-carboxylic acid;5-(Propan-2-yl)-1,2-oxazole-4-carboxylic acid;5-ISOPROPYLISOXAZOLE-4-CARBOXYLICACID;5-ISOPROPYL-ISOXAZOLE-4-CARBOXYLIC ACID;SCHEMBL1026118;DTXSID10564027;ICXLYLUGOXIJDS-UHFFFAOYSA-N;MFCD06798130;AKOS009423789;AS-82168;SY121073;5-Isopropylisoxazole-4-carboxylic acid, 97%;E85892;EN300-366070;J-006556;F8885-0148;Z406694028

Chemical Property of 5-Isopropylisoxazole-4-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Melting Point: 78-82 °C(lit.)
• Refractive Index: 1.501
• Boiling Point: 292°Cat760mmHg
• Flash Point: 130.4°C
• PSA: 63.33000
• Density: 1.211g/cm³
• LogP: 1.49620
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 155.058243149
• Heavy Atom Count: 11
• Complexity: 158

Purity/Quality:

97% ^*data from raw suppliers

5-Isopropylisoxazole-4-carboxylic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=C(C=NO1)C(=O)O

Technology Process of 5-Isopropylisoxazole-4-carboxylic acid

There total 2 articles about 5-Isopropylisoxazole-4-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: 76.0%

5-Isopropyl-isoxazole-4-carboxylic acid ethyl ester (134540-96-8) → 5-Isopropyl-4-isoxazolecarboxylic acid (134541-05-2)

Guidance literature:

With hydrogenchloride; acetic acid; for 3h; Heating;

Reference yield:

2-dimethylaminomethylene-4-methyl-3-oxo-pentanoic acid ethyl ester (116344-09-3) → 5-Isopropyl-4-isoxazolecarboxylic acid (134541-05-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 82 percent / NH₂OH*HCl / methanol / 1 h / Heating

2: 76 percent / conc.HCl, AcOH / 3 h / Heating

With hydrogenchloride; hydroxylamine hydrochloride; acetic acid; In methanol;

Reference yield: 49.0%

2-amino-1-(4-chlorophenyl)-3-methylbutan-1-one hydrochloride (1407542-08-8) + 5-Isopropyl-4-isoxazolecarboxylic acid (134541-05-2) → N-(1-(4-chlorophenyl)-3-methyl-1-oxobutan-2-yl)-5-isopropylisoxazole-4-carboxamide

Guidance literature:

With N-ethyl-N,N-diisopropylamine; HATU; In dichloromethane; at 30 ℃; for 16h;

upstream raw materials:

5-Isopropyl-isoxazole-4-carboxylic acid ethyl ester

2-dimethylaminomethylene-4-methyl-3-oxo-pentanoic acid ethyl ester

Downstream raw materials:

5-Isopropyl-isoxazole-4-carboxylic acid (4-trifluoromethyl-phenyl)-amide