trans-3-Phenyl-1-propen-1-ylboronic acid MIDA ester
Product Information
Molecular Formula
C14H16BNO4
Molecular Weight
273.09
Description
trans-3-Phenyl-1-propen-1-ylboronic acid MIDA ester is a key reagent in biomedicine used for drug discovery and development. This product is utilized in the synthesis of boronic acid derivatives, which have shown potential in treating various diseases such as cancer and inflammatory conditions. It plays a crucial role in constructing drug-like molecules for targeted therapy, making it an invaluable tool in the biomedical industry.
Synonyms
trans-3-Phenyl-1-propen-1-ylboronic acid MIDA ester; trans-3-Phenyl-1-propen-1-ylboronic acid MIDA ester
IUPAC Name
6-methyl-2-[(E)-3-phenylprop-1-enyl]-1,3,6,2-dioxazaborocane-4,8-dione
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C=CCC2=CC=CC=C2
InChI
InChI=1S/C14H16BNO4/c1-16-10-13(17)19-15(20-14(18)11-16)9-5-8-12-6-3-2-4-7-12/h2-7,9H,8,10-11H2,1H3/b9-5+
InChI Key
PLRDFTXFIKIUAQ-WEVVVXLNSA-N
Flash Point
Not applicable
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
273.1172382 g/mol
Monoisotopic Mass
273.1172382 g/mol
Topological Polar Surface Area
55.8Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
359
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
