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| CAS No.: | 269410-08-4 |
|---|---|
| Name: | Pyrazole-4-boronic acid pinacol ester |
| Article Data: | 25 |
| Molecular Structure: | |
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|
|
| Formula: | C9H15BN2O2 |
| Molecular Weight: | 194.041 |
| Synonyms: | 1H-Pyrazole-4-boronicacid pinacol ester;4,4,5,5-Tetramethyl-2-(1H-pyrazol-2-yl)-1,3,2-dioxaborolane;4,4,5,5-Tetramethyl-2-(pyrazol-4-yl)-1,3,2-dioxaborolane;4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;Pyrazol-4-ylboronicacid pinacol ester; |
| EINECS: | -0 |
| Density: | 1.091 g/cm3 |
| Melting Point: | 142-146 °C(lit.) |
| Boiling Point: | 335.373 °C at 760 mmHg |
| Flash Point: | 156.628 °C |
| Solubility: | insoluble in water |
| Appearance: | Off-white to tan powder |
| Hazard Symbols: |
 Xi,  F
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 47.14000 |
| LogP: | 0.70890 |
- 483366-12-7(2S,4R)-1-Boc-2-cyano-4-hydroxypyrrolidine
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 1029716-44-6
1-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| With hydrogenchloride; 2,3-dimethyl-2,3-butane diol In water at 10 - 25℃; for 4.083h; | 94% |
| With hydrogenchloride; 2,3-dimethyl-2,3-butane diol In tert-butyl methyl ether; 1,2-dichloro-ethane at 0 - 20℃; Large scale; | 77.3% |
| With hydrogenchloride; 2,3-dimethyl-2,3-butane diol In tert-butyl methyl ether; 1,2-dichloro-ethane at 0 - 20℃; Large scale; | 77.3% |
- 2075-45-8
4-bromo-1H-pyrazole
- 73183-34-3
bis(pinacol)diborane
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; tetrabutylammomium bromide; potassium carbonate In 1,4-dioxane for 12h; Inert atmosphere; Reflux; | 94% |
| With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate In N,N-dimethyl-formamide at 100℃; | 25% |
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 80℃; Inert atmosphere; | |
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 80℃; Miyaura Borylation Reaction; Inert atmosphere; | |
| With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 80℃; Miyaura Borylation Reaction; Inert atmosphere; |
- 288-13-1
NH-pyrazole
- 25015-63-8
4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 3,4,7,8-Tetramethyl-o-phenanthrolin In tetrahydrofuran at 80℃; for 4h; Inert atmosphere; Glovebox; regioselective reaction; | 88% |
| With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 3,4,7,8-Tetramethyl-o-phenanthrolin In tetrahydrofuran at 80℃; for 4h; Schlenk technique; Inert atmosphere; | 67% |
- 15878-00-9
4-chloro-1H-pyrazole
- 73183-34-3
bis(pinacol)diborane
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| With potassium phosphate tribasic heptahydrate; chloro(2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl’)]palladium(II); XPhos In ethanol at 20℃; for 0.5h; | 88% |
- 552846-17-0
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| at 180℃; | 80.2% |
| at 180℃; for 0.0833333h; | 72% |
- 121669-70-3
4-iodo-1H-pyrazole-1-carboxylic acid tert-butyl ester
- 557087-01-1
2-dimethylamino-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| With iPrBu2MgLi In 2-methyltetrahydrofuran at -20 - -10℃; Large scale; | 79% |
- 557087-01-1
2-dimethylamino-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 1150271-23-0
4-bromopyrazole-1-carboxylic acid tert-butyl ester
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| With n-Bu3MgLi In tetrahydrofuran at -20 - -10℃; Large scale; | 76% |
| Conditions | Yield |
|---|---|
| With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 3,4,7,8-Tetramethyl-o-phenanthrolin In tetrahydrofuran at 80℃; for 21h; Inert atmosphere; Glovebox; | 56% |
- 61676-62-8
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| Stage #1: 4-iodo-1-trimethylsilylpyrazole With isopropylmagnesium chloride In tetrahydrofuran at -6 - 0℃; Inert atmosphere; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran at 0 - 20℃; Inert atmosphere; | 54.8% |
| Stage #1: 4-iodo-1-trimethylsilylpyrazole With isopropylmagnesium chloride In tetrahydrofuran at -6 - 0℃; for 0.166667h; Inert atmosphere; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran at 0 - 20℃; for 2h; Inert atmosphere; Stage #3: With water; ammonium chloride In tetrahydrofuran at -6 - 0℃; | 54.8% |
| Stage #1: 4-iodo-1-trimethylsilylpyrazole With isopropylmagnesium chloride In tetrahydrofuran at -6 - 0℃; for 0.166667h; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran at 0 - 20℃; for 2.17h; | 54.8% |
- 3469-69-0
4-iodopyrazole
- 25015-63-8
4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane
- 269410-08-4
pyrazole-4-boronic acid pinacol ester
| Conditions | Yield |
|---|---|
| Stage #1: With triethylamine; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In 1,4-dioxane at 80℃; for 18h; Stage #2: 4-iodopyrazole; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane In 1,4-dioxane at 80℃; for 18h; |
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Specification
The IUPAC name of 1H-Pyrazole,4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole. With the CAS registry number 269410-08-4, it is also named as 1H-Pyrazole-4-boronic acid, pinacol ester. The product's categories are Pyrazole Series; API Intermediates; Boronic acid. It is off-white to tan powder which is insoluble in water. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)#H bond acceptors: 4; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 47.14 Å2; (5)Index of Refraction: 1.487; (6)Molar Refractivity: 51.18 cm3; (7)Molar Volume: 177.841 cm3; (8)Polarizability: 20.29×10-24 cm3; (9)Surface Tension: 37.054 dyne/cm; (10)Flash Point: 156.628 °C; (11)Enthalpy of Vaporization: 55.549 kJ/mol; (12)Boiling Point: 335.373 °C at 760 mmHg; (13)Vapour Pressure: 0 mmHg at 25°C; (14)Rotatable Bond Count: 1; (15)Exact Mass: 194.122658; (16)MonoIsotopic Mass: 194.122658; (17)Topological Polar Surface Area: 47.1; (18)Heavy Atom Count: 14; (19)Complexity: 217.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:B1(OC(C(O1)(C)C)(C)C)c2c[nH]nc2
2. InChI:InChI=1/C9H15BN2O2/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1-4H3,(H,11,12)