5-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
Product Information
Molecular Formula
C13H16BBrN2O2
Molecular Weight
322.99
Description
5-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CAS# 1072152-50-1) is a useful research chemical.
Synonyms
5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
IUPAC Name
5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CNC3=NC=C(C=C23)Br
InChI
InChI=1S/C13H16BBrN2O2/c1-12(2)13(3,4)19-14(18-12)10-7-17-11-9(10)5-8(15)6-16-11/h5-7H,1-4H3,(H,16,17)
InChI Key
HBAJAQXOPJTWPI-UHFFFAOYSA-N
Flash Point
Not applicable
Purity
95 %
Appearance
Solid
Storage
Sealed in dry, 2-8 °C
LogP
2.62460
Safety Information
Hazards
H301
Precautionary Statement
P301 + P310
Computed Properties
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
322.04882 g/mol
Monoisotopic Mass
322.04882 g/mol
Topological Polar Surface Area
47.1Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
351
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
