2-(Methanesulfonylamino)phenylboronic Acid Pinacol Ester
Product Information
Molecular Formula
C13H20NO4SB
Molecular Weight
297.18
Description
2-(Methanesulfonylamino)phenylboronic Acid Pinacol Ester (CAS# 380430-60-4) is a useful research chemical.
Synonyms
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide; N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
IUPAC Name
N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NS(=O)(=O)C
InChI
InChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)10-8-6-7-9-11(10)15-20(5,16)17/h6-9,15H,1-5H3
InChI Key
ADAOINPTCZWNBZ-UHFFFAOYSA-N
Boiling Point
417.2 °C at 760 mmHg
Melting Point
130-134 °C (lit.)
Flash Point
Not applicable
Purity
97 %
Density
1.19 g/cm3
Appearance
Solid
LogP
2.51110
Safety Information
Hazards
H302
Precautionary Statement
P264, P270, P301+P312, P330, and P501
Signal Word
Warning
Computed Properties
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
297.1206095 g/mol
Monoisotopic Mass
297.1206095 g/mol
Topological Polar Surface Area
73Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
442
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
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| EP-2951170-B1 | Flap modulators | 2013-02-04 |
| EP-3070085-A1 | Flap modulators | 2013-02-04 |
| EP-3070085-B1 | Flap modulators | 2013-02-04 |
| EP-3495359-A1 | Flap modulators | 2013-02-04 |
| ES-2706399-T3 | Modulators of FLAP | 2013-02-04 |
| JP-2016508998-A | FLAP regulator | 2013-02-04 |
| JP-6424173-B2 | FLAP regulator | 2013-02-04 |
| US-2014221311-A1 | Flap modulators | 2013-02-04 |
| US-2015259357-A1 | Flap modulators | 2013-02-04 |
| US-2015376212-A1 | Flap modulators | 2013-02-04 |
