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879487-10-2

879487-10-2 Structure

879487-10-2 Structure
IdentificationBack Directory
[Name]

1H-Pyrazole, 1-(1-Methylethyl)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-
[CAS]

879487-10-2
[Synonyms]

1-IsopropyL
1-(1-Methylethyl)-4-(4
1-(propan-2-yl)-4-(tetraM
1-Isopropylpyrazole-4-boronic acid,pinacol ester
1-Isopropyl-1H-pyrazol-4-boronic acid, pinacol ester
1-Isopropylpyrazole-4-boronic acid, pinacol ester 98%
1-Isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)
1-isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)p...
1-isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
1-(propan-2-yl)-4-(tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
1-isopropyl-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
2-(1-Isopropyl-1H-pyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1-(1-Methylethyl)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1H-Pyrazole, 1-(1-Methylethyl)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-
[Molecular Formula]

C12H21BN2O2
[MDL Number]

MFCD11867881
[MOL File]

879487-10-2.mol
[Molecular Weight]

236.118
Chemical PropertiesBack Directory
[Melting point ]

36-44°C
[Boiling point ]

327.3±15.0 °C(Predicted)
[density ]

1.03±0.1 g/cm3(Predicted)
[Fp ]

>110℃
[storage temp. ]

2-8°C
[solubility ]

soluble in Methanol
[form ]

powder to crystal
[pka]

2.13±0.10(Predicted)
[color ]

White to Light yellow
[InChIKey]

OGYYMVGDKVJYSU-UHFFFAOYSA-N
[CAS DataBase Reference]

879487-10-2
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P264-P271-P280-P302+P352-P305+P351+P338
[Hazard Codes ]

Xi
[Risk Statements ]

36/37/38
[Safety Statements ]

26
[WGK Germany ]

3
[HS Code ]

2933199090
Hazard InformationBack Directory
[Uses]

1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester can be used as a reactant to synthesize:
  • Imidazo[1,2-a]pyrazine based phosphodiesterase 10A inhibitors.
  • Pyrido[3,4-d]pyrimidin-4-(3H)-one based KDM4 and KDM5 (histone lysine demethylase families) inhibitors.

[Uses]

1-Isopropylpyrazole-4-boronic acid, pinacol ester
[Synthesis]

2-Iodopropane

75-30-9

4-Pyrazoleboronic acid pinacol ester

269410-08-4

1H-Pyrazole, 1-(1-Methylethyl)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-

879487-10-2

GENERAL STEPS: 2-Iodopropane (1.14 g, 6.70 mmol, 0.67 mL) was slowly added dropwise to a solution of anhydrous N, N-dimethylformamide (20 mL) containing 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (1.00 g, 5.15 mmol) and cesium carbonate (3.49 g, 10.72 mmol) under nitrogen protection. N-dimethylformamide (20 mL) solution, and the reaction system was maintained at 0°C. After dropwise addition, stirring was continued at 0°C for 30 min. Subsequently, the ice water bath was removed and the reaction mixture was allowed to gradually warm up to room temperature with continuous stirring overnight. Upon completion of the reaction, the mixture was diluted with ethyl acetate (150 mL) and washed sequentially with saturated saline (3 x 100 mL). The organic layers were combined, dried with anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The resulting crude product was purified by fast column chromatography (silica gel column, 12 g; eluent: heptane/ethyl acetate, gradient elution, 10%-30% ethyl acetate) to afford the target compound 1-isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (0.69 g, 2.32 mmol, 57% yield). The product was analyzed by GC-MS (Method L9): retention time Rt = 3.86 min; mass spectrum m/z = 236 [M]+. 1H NMR (300 MHz, CDCl3, Method M2) δ 7.79 (s, 1H), 7.74 (s, 1H), 4.52 (p, J = 6.7 Hz, 1H), 1.50 (d, J = 6.7 Hz, 6H) , 1.32 (s, 12H).

[References]

[1] Journal of Medicinal Chemistry, 2011, vol. 54, # 18, p. 6342 - 6363
[2] Patent: WO2017/178416, 2017, A1. Location in patent: Page/Page column 114
[3] Patent: US2009/197862, 2009, A1. Location in patent: Page/Page column 46-47
[4] Patent: US2011/152273, 2011, A1. Location in patent: Page/Page column 73
[5] European Journal of Medicinal Chemistry, 2018, vol. 158, p. 270 - 285
Spectrum DetailBack Directory
[Spectrum Detail]

1H-Pyrazole, 1-(1-Methylethyl)-4-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-(879487-10-2)1HNMR
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