CAS No.847818-74-0,1-Methyl-1H-pyrazole-5-boronic acid pinacol ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	847818-74-0
Name:	1-Methyl-1H-pyrazole-5-boronic acid pinacol ester
Article Data:	16

Formula:	C₁₀H₁₇BN₂O₂
Molecular Weight:	208.068
Synonyms:	1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrazole;
Density:	1.06 g/cm³
Melting Point:	58-61 °C
Boiling Point:	355 °C at 760 mmHg
Flash Point:	168.5 °C
Solubility:	Slightly soluble in water.
Hazard Symbols:	Xn
Risk Codes:	22-36/37/38
Safety:	26
PSA:	36.28000
LogP:	0.71930

Synthetic route

: 930-36-9
1-methyl-1H-pyrazole

: 25015-63-8
4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane

: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

Conditions

Conditions	Yield
Stage #1: 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane With C26H50CoN4O2 at 20℃; for 0.0833333h; Inert atmosphere; Glovebox; Stage #2: 1-methyl-1H-pyrazole at 80℃; for 48h; Inert atmosphere; Sealed tube;	90%

: 76-09-5
2,3-dimethyl-2,3-butane diol

: 720702-41-0
(1-methyl-1H-pyrazol-5-yl)boronic acid

: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

Conditions

Conditions	Yield
With 4 A molecular sieve In tetrahydrofuran at 20℃; for 2h;	84%
In tetrahydrofuran at 20℃; for 48h; Molecular sieve;	67%

: 930-36-9
1-methyl-1H-pyrazole

: 61676-62-8
2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

Conditions

Conditions	Yield
Stage #1: 1-methyl-1H-pyrazole With n-butyllithium In tetrahydrofuran at 0 - 20℃; for 1h; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran at -78 - 0℃; for 1.25h; Stage #3: With ammonium chloride In tetrahydrofuran	77%
Stage #1: 1-methyl-1H-pyrazole With n-butyllithium In tetrahydrofuran at 0 - 20℃; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran at -78℃;	77%
Stage #1: 1-methyl-1H-pyrazole With n-butyllithium In tetrahydrofuran at 0 - 20℃; for 1h; Stage #2: 2-Isopropoxy-4,4,5,5-tetramethyl-1,3,2-dioxaborolane In tetrahydrofuran at -78 - 0℃; for 1.25h;	77%

: 5419-55-6
Triisopropyl borate

: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

Conditions

Conditions	Yield
Stage #1: 1-methyl-1H-pyrazole With n-butyllithium In tetrahydrofuran; hexanes at -78 - 20℃; for 1h; Stage #2: Triisopropyl borate In tetrahydrofuran; hexanes for 1h; Stage #3: With hydrogenchloride; water In tetrahydrofuran; hexanes	51%

: 844501-71-9, 1086111-17-2
3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

: 74-88-4
methyl iodide

A: 1020174-04-2
1-methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

B: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

Conditions

Conditions	Yield
With caesium carbonate In acetonitrile at 20℃; for 70h;

...Expand

: 930-36-9
1-methyl-1H-pyrazole

: 25015-63-8
4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane

A: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

B: 761446-44-0
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Conditions

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;

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;

...Expand

: 1047645-89-5
methyl 4-bromo-5-ethyl-2-thiophenecarboxylate

: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

: 1047645-90-8
methyl 5-ethyl-4-(1-methyl-1H-pyrazol-5-yl)-2-thiophenecarboxylate

Conditions

Conditions	Yield
With potassium carbonate; bis(tri-t-butylphosphine)palladium(0) at 80℃; for 1h;	100%

: 1044851-72-0
1,1-dimethylethyl (2-{[(5-bromo-3-thienyl)carbonyl]amino}-2-phenylethyl)carbamate

: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

: 1044851-74-2
1,1-dimethylethyl [2-({[5-(1-methyl-1H-pyrazol-5-yl)-3-thienyl]carbonyl}amino)-2-phenylethyl]carbamate

Conditions

Conditions	Yield
With potassium carbonate; tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane; water at 80℃; for 17h; Suzuki Coupling;	100%

: 100523-84-0
2-bromothiophene-4-carboxylic acid

: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

: 1044851-90-2
5-(2-methyl-2H-pyrazol-3-yl)-thiophene-3-carboxylic acid

Conditions

Conditions	Yield
With potassium carbonate; tetrakis(triphenylphosphine) palladium(0) In 1,4-dioxane; water at 80℃; for 12 - 17h; Suzuki Coupling;	100%

: 175135-49-6
N-(2-bromo-4-(trifluoromethyl)phenyl)acetamide

: 847818-74-0
1-methyl-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

: N-(2-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenyl)acetamide

Conditions

Conditions	Yield
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 In 1,4-dioxane; water for 1h; Suzuki Coupling; Reflux;	100%
With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 In 1,4-dioxane; water for 1h; Reflux;	100%

Raw Materials

74-88-4

844501-71-9

5419-55-6

930-36-9

76-09-5

720702-41-0

61676-62-8

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Chemistry

Molecule structure of 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester (CAS NO.847818-74-0):

Molecular Weight: 226.08 g/mol
Molecular Formula: C₁₀H₁₉BN₂O₃
Density: 1.06 g/cm³
Melting Point: 58-61 °C
Boiling Point: 355 °C at 760 mmHg
Flash Point: 168.5 °C
Index of Refraction: 1.485
Molar Refractivity: 61.15 cm³
Molar Volume: 213 cm³
Polarizability: 24.24×10^-24 cm³
Surface Tension: 34 dyne/cm
Enthalpy of Vaporization: 63.32 kJ/mol
Vapour Pressure: 1.18E-05 mmHg at 25 °C
InChI: InChI=1/C10H19BN2O3/c1-9(2,14)10(3,4)16-11(15)8-6-7-12-13(8)5/h6-7,14-15H,1-5H3 Copy
InChIKey: KOSJKDRDKBVCGA-UHFFFAOYAV
Product Categories of 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester (CAS NO.847818-74-0): Boronic ester; Organoborons; Pyrazole

Safety Profile

Hazard Codes: Harmful Xn
Risk Statements: 22-36/37/38
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
HazardClass: IRRITANT

Specification

1-Methyl-1H-pyrazole-5-boronic acid pinacol ester (CAS NO.847818-74-0) is also named as Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole ; 1H-Pyrazole,1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- ; 1-Methyl-1H-pyrazole-5-boronic acid pinacol ester, 97% ; 1H-pyrazole, 1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxabo .