1-Methylpyrazole-4-boronic acid pinacol ester

Product Information

Molecular Formula:
C10H17BN2O2
Molecular Weight:
208.06
Description
1-Methylpyrazole-4-boronic Acid Pinacol Ester is a reagent used in pharmaceutical synthesis, including the preparation of selective and orally bioavailable LRRK2 inhibitors used in the treatment of Parkinsons's disease.
Synonyms
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; (1-Methyl-1H-pyrazol-4-yl)boronic Acid Pinacol Ester; 2-(1-Methylpyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; methyl-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)-1-methylpyrazole; 2-(1-METHYLPYRAZOL-4-YL)-4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLANE; 3-hydroxy-2,3-dimethylbutan-2-yl hydrogen 1-methyl-1H-pyrazol-4-ylboronate
IUPAC Name
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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
InChI Key
UCNGGGYMLHAMJG-UHFFFAOYSA-N
Boiling Point
308.3±15.0 °C (Predicted)
Melting Point
59-64 °C
Flash Point
Not applicable
Purity
98 % (HPLC)
Density
1.050±0.10 g/cm3 (Predicted)
Solubility
Slightly soluble in Water, Chloroform, Methanol
Appearance
White to yellowish crystal powder
Storage
2-8 °C
LogP
0.71930

Safety Information

Hazards
H302 - H315 - H319 - H335
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
208.1383080 g/mol
Monoisotopic Mass
208.1383080 g/mol
Topological Polar Surface Area
36.3Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
242
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-113880845-A Pyrrolotriazine derivatives, and preparation method and application thereof 2021-10-13
CN-113336751-A High-efficiency salt-induced kinase inhibitor and preparation method thereof 2021-05-31
CN-114181199-A 2, 4-disubstituted pyrimidine derivative and preparation method and application thereof 2020-09-15
CN-114181212-A Pyridazinone AhR inhibitor 2020-09-15
CN-114181205-A Pyrazolopyridine compound or salt thereof, and preparation method and application thereof 2020-09-14
WO-2022053046-A1 Pyrazolopyridine compound or salt thereof, and preparation method therefor and use thereof 2020-09-14
WO-2022053967-A1 Heterocyclic compounds as cbp/ep300 bromodomain inhibitors 2020-09-09
WO-2022042707-A1 Cyclic-amp response element binding protein (cbp) and/or adenoviral e1a binding protein of 300 kda (p300) degradation compounds and methods of use 2020-08-27
WO-2022039563-A1 Novel compounds having inhibitory activity on prostaglandin e2 receptor and uses thereof 2020-08-21
AU-2021203261-B1 Novel dioxoloisoquinolinone derivatives and use thereof 2020-08-13
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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