5-(Trifluoromethyl)isoxazol-3-amine

Base Information

• Chemical Name: 5-(Trifluoromethyl)isoxazol-3-amine
• CAS No.: 110234-43-0
• Molecular Formula: C₄H₃F₃N₂O
• Molecular Weight: 152.076
• Hs Code.: 2934999090
• European Community (EC) Number: 894-351-4
• DSSTox Substance ID: DTXSID80575746
• Wikidata: Q72512102
• Mol file: 110234-43-0.mol

Synonyms:110234-43-0;5-(TRIFLUOROMETHYL)ISOXAZOL-3-AMINE;5-TRIFLUOROMETHYL-ISOXAZOL-3-YLAMINE;5-(TRIFLUOROMETHYL)-1,2-OXAZOL-3-AMINE;3-Isoxazolamine,5-(trifluoromethyl)-(9CI);MFCD11847205;5-(Trifluoromethyl)isoxazol-3-ylamine;3-Isoxazolamine, 5-(trifluoromethyl)-;SCHEMBL586720;DTXSID80575746;AKOS014320084;AB64665;5-TRIFLUOROMETHYL-3-AMINOISOXAZOLE;AS-42032;SY258539;3-AMINO-5-(TRIFLUOROMETHYL)ISOXAZOLE;CS-0309775;A894917

Chemical Property of 5-(Trifluoromethyl)isoxazol-3-amine

Chemical Property:

• Melting Point: 57-58℃
• Boiling Point: 66-67℃ (0.8 Torr)
• PKA: 1.05±0.10(Predicted)
• PSA: 52.05000
• Density: 1.502±0.06 g/cm3(Predicted)
• LogP: 1.85680
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 152.01974721
• Heavy Atom Count: 10
• Complexity: 126

Purity/Quality:

98%min ^*data from raw suppliers

5-(Trifluoromethyl)isoxazol-3-amine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(ON=C1N)C(F)(F)F

Technology Process of 5-(Trifluoromethyl)isoxazol-3-amine

There total 2 articles about 5-(Trifluoromethyl)isoxazol-3-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: 69.0%

N-[5-(trifluoromethyl)isoxazol-3-yl]benzamide (110235-11-5) → 5-(trifluoromethyl)isoxazol-3-amine (110234-43-0)

Guidance literature:

With hydrogenchloride; In water; ethylene glycol; at 100 ℃; for 9h;

Reference yield:

3-cyano-1,1,1-trifluoroacetone (110234-68-9) → 5-(trifluoromethyl)isoxazol-3-amine (110234-43-0)

Guidance literature:

3-cyano-1,1,1-trifluoroacetone; With hydroxylamine hydrochloride; sodium hydroxide; In water; at 55 ℃; pH=7 - 8;

With hydrogenchloride; In water; at 55 ℃; pH=3 - 4;

DOI:10.1021/acs.jmedchem.6b00604

upstream raw materials:

N-[5-(trifluoromethyl)isoxazol-3-yl]benzamide

3-cyano-1,1,1-trifluoroacetone

Refernces

• 1、 -. "POSITIVE ALLOSTERIC MODULATORS OF THE NICOTINIC ACETYLCHOLINE RECEPTOR". Page 70-72. . Retrieved 2010/02/08.