6-(4-Boc-1-piperazinyl)pyridine-3-boronic Acid Pinacol Ester

Product Information

Molecular Formula:
C20H32N3O4B
Molecular Weight:
389.30
Description
6-(4-Boc-1-piperazinyl)pyridine-3-boronic Acid Pinacol Ester (CAS# 496786-98-2) is used as a reactant in the preparation of fluorogenic probes used to distinguish chemical warfare agents and their mimics.
Synonyms
4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1-piperazinecarboxylic acid tert-butyl ester; tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
IUPAC Name
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(C=C2)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H32BN3O4/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21/h8-9,14H,10-13H2,1-7H3
InChI Key
JWUBVPJWWYYRLJ-UHFFFAOYSA-N
Boiling Point
515.9 °C at 760 mmHg
Melting Point
165-169 °C
Flash Point
Not applicable
Purity
96 %
Density
1.14 g/cm3
Appearance
Solid
LogP
2.44080

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
6
Rotatable Bond Count
4
Exact Mass
389.2485867 g/mol
Monoisotopic Mass
389.2485867 g/mol
Topological Polar Surface Area
64.1Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
554
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
WO-2021219070-A1 Degradation of bruton's tyrosine kinase (btk) by conjugation of btk inhibitors with e3 ligase ligand and methods of use 2020-04-30
WO-2021159993-A1 Inhibitors of interleukin-1 receptor associated kinase (irak) /fms-like receptor tyrosine kinase (flt3), pharmaceutical products thereof, and methods thereof 2020-02-14
WO-2021127561-A1 Isoindolinone and indazole compounds for the degradation of egfr 2019-12-20
CN-112851664-A Pyrazolo [1,5-a ] pyridine-3-nitrile compound and application thereof in medicine 2019-11-12
WO-2021093720-A1 Pyrazole[1,5-a]pyridine-3-nitrile compound and pharmaceutical use thereof 2019-11-12
US-2021106588-A1 Bicyclic heterocycles as fgfr inhibitors 2019-10-14
WO-2021076602-A1 Bicyclic heterocycles as fgfr inhibitors 2019-10-14
WO-2021008455-A1 Ret selective inhibitor, preparation method therefor and use thereof 2019-07-12
CN-112209925-A RET selective inhibitor and preparation method and application thereof 2019-07-12
CN-114072404-A RET selective inhibitor and preparation method and application thereof 2019-07-12
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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