31539-68-1

Basic information

• Product Name: AKOS PAO-0433
• Synonyms: CHEMBRDG-BB 4002426;AKOS PAO-0433;PHENYL(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)METHANONE;phenyl(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone(SALTDATA: FREE)
• CAS NO: 31539-68-1
• Molecular Formula: C₁₃H₁₄N₂O
• Molecular Weight: 214.26
• Mol File: 31539-68-1.mol
• Article Data: 1

Chemical Properties

• Boiling Point: 298.5°C at 760 mmHg
• Flash Point: 134.3°C
• Appearance: /
• Density: 1.09g/cm³
• Vapor Pressure: 0.00127mmHg at 25°C
• Refractive Index: 1.577
• PKA: 1.12±0.10(Predicted)
• CAS DataBase Reference: AKOS PAO-0433(CAS DataBase Reference)
• NIST Chemistry Reference: AKOS PAO-0433(31539-68-1)
• EPA Substance Registry System: AKOS PAO-0433(31539-68-1)

Safety Data

• Hazardous Substances Data: 31539-68-1(Hazardous Substances Data)

Usage

InChI:InChI=1/C13H14N2O/c1-9-12(10(2)15(3)14-9)13(16)11-7-5-4-6-8-11/h4-8H,1-3H3

Upstream product

• 60-34-4 methylhydrazine 
• 108086-92-6 3-benzoyl-4-(methylamino)-3-penten-2-one 
• 59487-13-7 N-tert-butyl-4-amino-3-penten-2-one 
• 98-88-4 benzoyl chloride 
• 343866-81-9 3-benzoyl-4-(t-butylamino)-3-penten-2-one 

Relevant articles and documents

Study of the reactivity of α-acylenaminoketones. Synthesis of pyrazoles

The reactions of 4-(methylamino)-3-penten-2-one with diazoketones yielded the α-acylenaminoketones 1-3 in good yields. Preparation of the α-acylenaminoketone 4 was carried out by treatment of 4-(t-butylamino)-3-penten-2-one with benzoyl chloride being followed by reaction of transamination with methylamine. The reactions were carried out in five different solvents and were submitted to gas chromatography/mass spectrometry analysis, with the goal of obtaining substituted pyrazoles and determining which of the carbonyls would preferentially be attacked by the nucleophile. The reactions of compounds 1-4 with hydrazine reagents led to the formation of the pyrazoles 5-7a-q. Small amounts of 4-methylamino-2-pentenones 10a-q, amides 11a-q and pyrazoles 12a-q were also obtained in these reactions. The unexpected formation of pyrazoles 15d,h,q was detected when methanol and N,N-dimethylformamide were used as solvents in the reactions of α-acylenaminoketone 4 with hydrazine reagents.