Isoxazole-4-boronic Acid Pinacol Ester - CAS 928664-98-6
Catalog: |
BB040687 |
Product Name: |
Isoxazole-4-boronic Acid Pinacol Ester |
CAS: |
928664-98-6 |
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 |
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. |
Molecular Weight: | 195.02 |
Molecular Formula: | C9H14NO3B |
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 |
MDL: | MFCD06657891 |
LogP: | 0.97380 |
GHS Hazard Statement: | H302 (92.68%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-112225685-A | 3-cyanoindole compound, preparation method and application thereof | 20200915 |
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PMID | Publication Date | Title | Journal |
21504197 | 20110511 | Palladium-catalyzed cyanomethylation of aryl halides through domino Suzuki coupling-isoxazole fragmentation | Journal of the American Chemical Society |
Complexity: | 216 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.1066735 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.1066735 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 44.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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