3-TERT-BUTYLISOXAZOL-5-AMINE Chemical Properties

Boiling point:

248.1±28.0 °C(Predicted)

Density 

1.042±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Inert atmosphere,Room temperature

pka

-0.31±0.50(Predicted)

Appearance

White to off-white Solid

InChI

InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)10-9-5/h4H,8H2,1-3H3

InChIKey

APHNQOGPYLTSFX-UHFFFAOYSA-N

SMILES

O1C(N)=CC(C(C)(C)C)=N1

CAS DataBase Reference

59669-59-9

Safety Information

Risk Statements 

20/21/22

Safety Statements 

36/37-24/25

RIDADR 

2811

HS Code 

29349990

3-TERT-BUTYLISOXAZOL-5-AMINE Usage And Synthesis

Uses

3-tert-butylisoxazol-5-amine is a useful research chemical.

Chemical Properties

White solid

Synthesis

GENERAL STEPS: To a configured aqueous sodium hydroxide solution (40.00 g, 1 mol, dissolved in 200 mL of water) were sequentially added hydroxylamine hydrochloride (24.00 g, 346 mmol) and 4,4-dimethyl-3-oxovaleronitrile (40.00 g, 320 mmol). The reaction mixture was stirred at a constant temperature at 50 °C for 3 hours. After completion of the reaction, the mixture was cooled to room temperature and the precipitated white crystalline solid was collected by filtration. The solid was washed several times with cold water and subsequently dried to afford the target compound 3-tert-butylisoxazol-5-amine as a white crystalline solid (34 g, 76% yield). The product was characterized by 1H NMR (DMSO-d6): δ 6.41 (brs, 2H), 4.85 (s, 1H), 1.18 (s, 9H); LC-MS (ES, m/z) analysis showed that the [M + H]+ peak was located at 141.3.

References

[1] Heterocycles, 1991, vol. 32, # 6, p. 1153 - 1158
[2] Journal of Medicinal Chemistry, 2012, vol. 55, # 3, p. 1082 - 1105
[3] Patent: US2008/261961, 2008, A1. Location in patent: Page/Page column 16
[4] Organic Letters, 2018, vol. 20, # 9, p. 2774 - 2777
[5] Journal of Medicinal Chemistry, 2016, vol. 59, # 18, p. 8293 - 8305

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