2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester
Product Information
Molecular Formula
C13H13BN4O4
Molecular Weight
300.08
Description
2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester is a chemical compound used widely in pharmaceutical studies. It aids in drug synthesis and development, specifically in creating molecules that target and treat various cancer types.
Synonyms
2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester; 2-(1-Phenyl-1H-1,2,3-triazol-4-yl)-boronic acid MIDA ester
IUPAC Name
6-methyl-2-(1-phenyltriazol-4-yl)-1,3,6,2-dioxazaborocane-4,8-dione
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CN(N=N2)C3=CC=CC=C3
InChI
InChI=1S/C13H13BN4O4/c1-17-8-12(19)21-14(22-13(20)9-17)11-7-18(16-15-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChI Key
HTDHAOUYVRWZCP-UHFFFAOYSA-N
Melting Point
195 °C
Flash Point
Not applicable
Purity
97%
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
2
Exact Mass
300.1029851 g/mol
Monoisotopic Mass
300.1029851 g/mol
Topological Polar Surface Area
86.6Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
412
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
