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CAS No.: | 761446-44-0 |
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Name: | 1-Methyl-4-pyrazole boronic acid pinacol ester |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C10H17BN2O2 |
Molecular Weight: | 208.068 |
Synonyms: | 1H-Pyrazole,1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-;1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; |
EINECS: | 616-293-9 |
Density: | 1.05 g/cm3 |
Melting Point: | 59-64 °C(lit.) |
Boiling Point: | 308.3 °C at 760 mmHg |
Flash Point: | 140.3 °C |
Solubility: | Slightly soluble in water. |
Appearance: | white to light yellow crystal powder |
Hazard Symbols: | Xn, F, Xi |
Risk Codes: | 22-36/37/38 |
Safety: | 26-36-37/39 |
PSA: | 36.28000 |
LogP: | 0.71930 |
pyrazole-4-boronic acid pinacol ester
methyl iodide
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
With sodium hydride In tetrahydrofuran at 0 - 20℃; for 4h; | 93% |
With sodium hydride In tetrahydrofuran at 20℃; | 90% |
With caesium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; for 3h; | 72% |
With sodium hydride In tetrahydrofuran; mineral oil at 0 - 60℃; for 8h; Inert atmosphere; | 63% |
2,3-dimethyl-2,3-butane diol
(1-methyl-1H-pyrazol-4-yl)boronic acid
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
With 4 A molecular sieve In tetrahydrofuran at 20℃; for 2h; | 80% |
With alkaline lipase In tetrahydrofuran; ethanol at -15 - -10℃; for 12h; Concentration; Reagent/catalyst; Molecular sieve; Large scale; Enzymatic reaction; | 92.5 kg |
1-methyl-1H-pyrazole
2,3-dimethyl-2,3-butane diol
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
Stage #1: 1-methyl-1H-pyrazole With n-butyllithium Stage #2: With Trimethyl borate In tetrahydrofuran at -90℃; Stage #3: 2,3-dimethyl-2,3-butane diol In tetrahydrofuran | 80% |
4-bromo-1-methyl-1H-pyrazole
bis(pinacol)diborane
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 100℃; for 5h; Inert atmosphere; | 27.1% |
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 100℃; for 12h; Suzuki-Miyaura Coupling; |
pyrazole-4-boronic acid pinacol ester
methyl bromide
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
With caesium carbonate In acetonitrile Inert atmosphere; |
2,3-dimethyl-2,3-butane diol
methyldiazene
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid In toluene Reflux; |
4-chloro-1-methyl-1H-pyrazole
bis(pinacol)diborane
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
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 2h; |
4-iodo-1-methyl-1H-pyrazole
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
Stage #1: 4-iodo-1-methyl-1H-pyrazole With isopropylmagnesium chloride; lithium chloride In tetrahydrofuran at 0℃; for 1h; Inert atmosphere; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran at 0 - 20℃; for 1.5h; | 1 g |
1-methyl-1H-pyrazole
4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane
A
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole
B
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
Stage #1: 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer In hexane at 20℃; Glovebox; Inert atmosphere; Stage #2: With 4,4'-di-tert-butyl-2,2'-bipyridine In hexane at 20℃; Glovebox; Inert atmosphere; Stage #3: 1-methyl-1H-pyrazole In hexane at 20℃; for 5h; Reagent/catalyst; Solvent; Glovebox; Inert atmosphere; Overall yield = 67 percent; regioselective reaction; |
pyrazole-4-boronic acid pinacol ester
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Conditions | Yield |
---|---|
With potassium carbonate In acetonitrile |
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Molecule structure of 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS NO.761446-44-0):
IUPAC Name: 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Molecular Weight: 208.06518 g/mol
Molecular Formula: C10H17BN2O2
Density: 1.05 g/cm3
Melting Point: 59-64 °C(lit.)
Boiling Point: 308.3 °C at 760 mmHg
Flash Point: 140.3 °C
Index of Refraction: 1.505
Molar Refractivity: 58.29 cm3
Molar Volume: 196.4 cm3
Surface Tension: 32.1 dyne/cm
Enthalpy of Vaporization: 52.71 kJ/mol
Vapour Pressure: 0.00125 mmHg at 25 °C
Storage Temp.: refrigerator (+4 °C)
H-Bond Acceptor: 3
Rotatable Bond Count: 1
Exact Mass: 208.138308
MonoIsotopic Mass: 208.138308
Topological Polar Surface Area: 36.3
Heavy Atom Count: 15
Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C
InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3
InChIKey: UCNGGGYMLHAMJG-UHFFFAOYSA-N
Product Categories of 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS NO.761446-44-0): Organoborons;Pyrazole;Boronic acid;Heterocyclic Building Blocks
Hazard Codes: Xn, F, Xi
Risk Statements: 22-36/37/38
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
Hazard Note: Irritant/Flammable
HazardClass: IRRITANT
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS NO.761446-44-0) is also named as 1H-pyrazole, 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- ; 1-Methyl-1H-pyrazole-4-boronic acid, pinacol ester ; 1-Methyl-4-pyrazoleboronic acid pinacol ester ; 1-Methylpyrazole-4-Boronic Acid Pinacol Ester . 1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CAS NO.761446-44-0) is white to light yellow crystal powder.