N,5-Dimethyl-3-phenyl-4-isoxazolecarboxamide

Base Information

• Chemical Name: N,5-Dimethyl-3-phenyl-4-isoxazolecarboxamide
• CAS No.: 60986-88-1
• Molecular Formula: C12H12N2O2
• Molecular Weight: 216.239
• European Community (EC) Number: 688-814-8
• DSSTox Substance ID: DTXSID00399365
• Mol file: 60986-88-1.mol

Synonyms:60986-88-1;N,5-DIMETHYL-3-PHENYL-4-ISOXAZOLECARBOXAMIDE;N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide;n,5-dimethyl-3-phenylisoxazole-4-carboxamide;5-methyl-3-phenyl-isoxazole-4-carboxylic acid methylamide;N,5-dimethyl-3-phenyl-isoxazole-4-carboxamide;SCHEMBL352886;DTXSID00399365;DCKOQOHEZADEJX-UHFFFAOYSA-N;AKOS001222746;3-phenyl-5,N-dimethyl-isoxazole-4-carboxamide;3-phenyl-N,5-dimethyl-isoxazole-4-carboxamide;3-phenyl-N,5-dimethyl- isoxazole-4-carboxamide;N,5 -dimethyl-3-phenyl-isoxazole-4-carboxamide;Z30270981;InChI=1/C12H12N2O2/c1-8-10(12(15)13-2)11(14-16-8)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15

Chemical Property of N,5-Dimethyl-3-phenyl-4-isoxazolecarboxamide

Chemical Property:

• Vapor Pressure: 4.22E-06mmHg at 25°C
• Refractive Index: 1.549
• Boiling Point: 384°C at 760 mmHg
• Flash Point: 186°C
• PSA: 58.62000
• Density: 1.154g/cm³
• LogP: 2.58440
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.089877630
• Heavy Atom Count: 16
• Complexity: 251

Purity/Quality:

97%min ^*data from raw suppliers

N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NC

Technology Process of N,5-Dimethyl-3-phenyl-4-isoxazolecarboxamide

There total 3 articles about N,5-Dimethyl-3-phenyl-4-isoxazolecarboxamide 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: 99.0%

5-methyl-3-phenylisoxazol-4-carboxylic acid (1136-45-4) + methylamine (74-89-5) → N,5-dimethyl-3-phenyl-isoxazole-4-carboxamide (60986-88-1)

Guidance literature:

5-methyl-3-phenylisoxazol-4-carboxylic acid; With thionyl chloride; N,N-dimethyl-formamide; In 1,2-dichloro-ethane; for 2h; Heating / reflux;

methylamine; In ethanol; 1,2-dichloro-ethane; at 5 ℃;

Reference yield:

5-methyl-3-phenylisoxazol-4-carboxylic acid (1136-45-4) → N,5-dimethyl-3-phenyl-isoxazole-4-carboxamide (60986-88-1)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂ / 1,2-dichloro-ethane / 2 h / 80 °C

2: ethanol / 12 h / 0 - 20 °C

With thionyl chloride; In ethanol; 1,2-dichloro-ethane;

DOI:10.1016/j.bmcl.2006.09.062

Reference yield:

5-methyl-3-phenylisoxazole-4-carbonyl chloride (16883-16-2) + methylamine (74-89-5) → N,5-dimethyl-3-phenyl-isoxazole-4-carboxamide (60986-88-1)

Guidance literature:

In ethanol; at 0 - 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2006.09.062

upstream raw materials:

5-methyl-3-phenylisoxazole-4-carbonyl chloride

methylamine

5-methyl-3-phenylisoxazol-4-carboxylic acid

Downstream raw materials:

3-phenyl-5-(pyridin-2-ylcarbonylmethyl)-N-methyl-isoxazole-4-carboxamide

5-(2-oxo-2-phenyl-ethyl)-3-phenyl-isoxazole-4-carboxylic acid methylamide

5-methyl-3-phenyl-6-(pyridin-2-yl)-isoxazolo[4,5-c]pyridin-4(5H)-one

6-(4-bromomethyl-phenyl)-5-methyl-3-phenyl-5H-isoxazolo[4,5-c]pyridin-4-one