3-Methyl-4-phenylisoxazol-5-amine

Base Information

• Chemical Name: 3-Methyl-4-phenylisoxazol-5-amine
• CAS No.: 4416-71-1
• Molecular Formula: C10H10 N2 O
• Molecular Weight: 174.202
• Hs Code.: 2934999090
• European Community (EC) Number: 806-105-5
• DSSTox Substance ID: DTXSID50362549
• Nikkaji Number: J753.879K
• Wikidata: Q27452542
• ChEMBL ID: CHEMBL2431088
• Mol file: 4416-71-1.mol

Synonyms:3-methyl-4-phenylisoxazol-5-amine;4416-71-1;3-methyl-4-phenyl-1,2-oxazol-5-amine;CHEMBL2431088;3-Methyl-4-phenyl-5-isoxazolamine;SCHEMBL544899;DTXSID50362549;BBL012356;BDBM50440736;MFCD03990494;STK803177;AKOS000276244;HR-0341;BB 0219271;CS-0064853;D73330;3-methyl-4-phenyl-isoxazol-5-ylamine, AldrichCPR;Q27452542;Z385389966;1XA

Chemical Property of 3-Methyl-4-phenylisoxazol-5-amine

Chemical Property:

• Vapor Pressure: 0.000437mmHg at 25°C
• Refractive Index: 1.588
• Boiling Point: 315.4°C at 760 mmHg
• Flash Point: 144.6°C
• PSA: 52.05000
• Density: 1.166g/cm³
• LogP: 2.81340
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.079312947
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

NLT 98% ^*data from raw suppliers

3-methyl-4-phenylisoxazol-5-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=NOC(=C1C2=CC=CC=C2)N

Technology Process of 3-Methyl-4-phenylisoxazol-5-amine

There total 5 articles about 3-Methyl-4-phenylisoxazol-5-amine 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: 93.0%

1-phenyl-1-cyanopropan-2-one (4468-48-8) → 3-methyl-4-phenyl-1,2-oxazol-5-amine (4416-71-1)

Guidance literature:

With hydroxylamine; sodium carbonate; In ethanol; water; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.bmc.2017.02.018

Reference yield: 59.0%

C9H8N2 (1071612-78-6) + acetonitrile-N-oxide (7063-95-8) → 3-methyl-4-phenyl-1,2-oxazol-5-amine (4416-71-1)

Guidance literature:

With triethylamine; In benzene; at 70 ℃; for 2h; regioselective reaction; Microwave irradiation;

DOI:10.1002/jhet.5570450521

Reference yield: 53.0%

Z α-phenyl β-nitrocrotononitrile (58377-56-3) → 3-methyl-4-phenyl-1,2-oxazol-5-amine (4416-71-1)

Guidance literature:

With potassium butylthiolate; In benzene; for 24h; Ambient temperature;

upstream raw materials:

1-phenyl-1-cyanopropan-2-one

Z α-phenyl β-nitrocrotononitrile

phenylacetonitrile

C₉H₈N₂

Downstream raw materials:

3-methyl-4-phenyl-2H-isoxazol-5-one

3-amino-2-phenyl-crotonic acid amide

(3-methyl-4-phenyl-isoxazol-5-yl)-piperidin-1-ylmethyl-amine