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
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 |
