1-Benzyl-4-pyrazoleboronic Acid Pinacol Ester

Product Information

Molecular Formula:
C16H21N2O2B
Molecular Weight:
284.16
Description
1-Benzylpyrazole-4-boronic acid pinacol ester can be used: As a model compound in the study of the stability of boronate esters in different alcohols using the LCMS technique; As a substrate in the study of palladium-catalyzed methylation of heteroaryl boronate esters using iodomethane; As a substrate in the preparation of bromodifluoromethylthiolated arenes, applicable in the radiosynthesis of [18F]ArylSCF3 compounds.
Synonyms
1-(phenylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole; 1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
IUPAC Name
1-benzyl-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)CC3=CC=CC=C3
InChI
InChI=1S/C16H21BN2O2/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13/h5-10,12H,11H2,1-4H3
InChI Key
ZVPORPUUZXIPEF-UHFFFAOYSA-N
Boiling Point
427.9 °C at 760 mmHg
Melting Point
86-90 °C (lit.)
Flash Point
Not applicable
Purity
95 %
Density
1.07 g/cm3
LogP
2.23060

Safety Information

Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
284.1696081 g/mol
Monoisotopic Mass
284.1696081 g/mol
Topological Polar Surface Area
36.3Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
353
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-114181199-A 2, 4-disubstituted pyrimidine derivative and preparation method and application thereof 2020-09-15
CN-114195799-A Pyrazine derivative and application thereof in inhibition of SHP2 2020-09-02
WO-2022026892-A1 Piperidin-1- yl-n-pyrydi ne-3-yl-2-oxoacet am ide derivatives useful for the treatment of mtap-deficient and/or mt a-accumulating cancers 2020-07-31
WO-2022012456-A1 Novel heterocyclic compounds as bet inhibitors 2020-07-17
WO-2020259556-A1 Azaindole pyrazole compounds as cdk9 inhibitors 2019-06-27
US-2020308163-A1 Compounds and compositions as modulators of tlr signaling 2019-03-26
CN-114025847-A Compounds and compositions as modulators of TLR signaling 2019-03-26
US-2020223827-A1 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same 2018-12-14
BR-112021010341-A2 3,3-difluoroallylamines or salts thereof and pharmaceutical compositions comprising the same 2018-12-14
CN-113330001-A 3, 3-difluoroallylamine or salt thereof and pharmaceutical composition containing same 2018-12-14
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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