trans-4-(t-Butyldimethylsilyloxy)-1-buten-1-ylboronic acid, pinacol ester
Product Information
Molecular Formula
C16H33BO3Si
Molecular Weight
312.3
Description
trans-4-(t-Butyldimethylsilyloxy)-1-buten-1-ylboronic acid, pinacol ester is a biomedicine chemical used in the drug development of various diseases and drug development. It acts as a boronic acid derivative that can be utilized in medicinal chemistry for the synthesis of potential drugs. Its role includes targeting specific enzymes or pathways related to diseases like cancer and diabetes, aiding in drug discovery and development processes.
Synonyms
trans-2-[4-(t-Butyldimethylsilyloxy)-1-buten-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Name
tert-butyl-dimethyl-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoxy]silane
SMILES
B1(OC(C(O1)(C)C)(C)C)C=CCCO[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C16H33BO3Si/c1-14(2,3)21(8,9)18-13-11-10-12-17-19-15(4,5)16(6,7)20-17/h10,12H,11,13H2,1-9H3/b12-10+
InChI Key
ODTSJDLTXNDTBB-ZRDIBKRKSA-N
Boiling Point
297-298 °C (lit.)
Flash Point
Not applicable
Purity
95%
Density
0.888 g/mL at 25 °C (lit.)
Appearance
Colorless liquid
Refractive Index
n20/D 1.4470 (lit.)
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
312.2292016 g/mol
Monoisotopic Mass
312.2292016 g/mol
Topological Polar Surface Area
27.7Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
368
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| US-2021122764-A1 | Small Molecule Inhibitors of KRAS G12C Mutant | 2019-10-28 |
| WO-2021086833-A1 | Small molecule inhibitors of kras g12c mutant | 2019-10-28 |
| TW-202130645-A | Small molecule inhibitors of kras g12c mutant | 2019-10-28 |
| JP-2020517655-A | CD73 inhibitor | 2018-03-01 |
| CN-111819173-A | CD73 inhibitor | 2018-03-01 |
| JP-6794560-B2 | CD73 inhibitor | 2018-03-01 |
| US-2021002257-A1 | Cd73 inhibitors | 2018-03-01 |
| US-11028074-B2 | CD73 inhibitors | 2018-03-01 |
| EP-3759096-B1 | Cd73 inhibitors | 2018-03-01 |
| CN-110914254-A | Azole-substituted pyridine compound | 2017-08-10 |
