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
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 |
