Isoxazole-4-boronic Acid Pinacol Ester

Product Information

Molecular Formula:
C9H14NO3B
Molecular Weight:
195.02
Description
Isoxazole-4-boronic Acid Pinacol Ester (CAS# 928664-98-6) is a reagent used in the preparation of potent and selective in vivo probe (GNE-272) for bromodomains of CBP/EP300 involved in cancer and immune system regulation.
Synonyms
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
IUPAC Name
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CON=C2
InChI
InChI=1S/C9H14BNO3/c1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7/h5-6H,1-4H3
InChI Key
LXCICYRNWIGDQA-UHFFFAOYSA-N
Boiling Point
339.2 °C at 760 mmHg
Melting Point
110-115 °C
Flash Point
Not applicable
Purity
95 %
Density
1.13 g/cm3
Appearance
White to beige powder or crystals.
Storage
2-8 °C
LogP
0.97380

Safety Information

Hazards
H302 + H312 + H332
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Exact Mass
195.1066735 g/mol
Monoisotopic Mass
195.1066735 g/mol
Topological Polar Surface Area
44.5Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
216
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-112225685-A 3-cyanoindole compound, preparation method and application thereof 2020-09-15
WO-2022017338-A1 Tetrahydropyrazolo-pyrazinyl-dihydroimidazolone or tetrahydropyrazolo-pyridinyl-dihydroimidazolone compounds and methods of using same 2020-07-20
WO-2022010828-A1 Plasma kallikrein inhibitors 2020-07-10
WO-2021263278-A1 Rev-erb agonists for the treatment of th17-mediated inflammatory disorders 2020-06-23
WO-2021229152-A1 Cyp11a1 inhibitors 2020-05-14
WO-2021170881-A1 Pesticidally active diazine-bisamide compounds 2020-02-27
WO-2021165834-A1 5-(3-(ethylsulfonyl)pyridin-2-yl)-pyrazolo[1,5-a]pyrimidine derivatives and related compounds as pesticide and insecticide agents for crop protection 2020-02-18
US-2021230162-A1 Spiro compounds as inhibitors of kras 2020-01-20
WO-2021150613-A1 Spiro compounds as inhibitors of kras 2020-01-20
WO-2021126693-A1 Gem-disubstituted piperidine melanocortin subtype-2 receptor (mc2r) antagonists and uses thereof 2019-12-18
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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