4-(Methanesulfonylamino)phenylboronic Acid Pinacol Ester
Product Information
Molecular Formula
C13H20NO4SB
Molecular Weight
297.18
Description
4-(Methanesulfonylamino)phenylboronic Acid Pinacol Ester (CAS# 616880-14-9) is a reagent for the synthesis of selective irreversible BMX kinase inhibitor BMX-IN-1 with antitumor activity.
Synonyms
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide; N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
IUPAC Name
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)NS(=O)(=O)C
InChI
InChI=1S/C13H20BNO4S/c1-12(2)13(3,4)19-14(18-12)10-6-8-11(9-7-10)15-20(5,16)17/h6-9,15H,1-5H3
InChI Key
NPSPNWPZDXQYAC-UHFFFAOYSA-N
Boiling Point
414.226 °C at 760 mmHg
Melting Point
197-201 °C (lit.)
Flash Point
Not applicable
Purity
97 %
Density
1.197 g/cm3
Appearance
Solid
Storage
2-8 °C
LogP
1.46550
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
434
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 |
|---|---|---|
| CN-114014842-A | Heterocyclic ketone compound and composition thereof as well as preparation method and application thereof | 2021-11-04 |
| CN-110483496-B | Derivative with uracil-benzothiazole structure, preparation method thereof and application of anti-HCV (hepatitis C virus) medicament | 2019-07-17 |
| WO-2020245430-A1 | Benzo[h][1,6] naphthyridin-2(1h)-ones as bmx inhibitors, for use against cancer | 2019-06-07 |
| AU-2020288706-A1 | Benzo[h][1,6] naphthyridin-2(1H)-ones as BMX inhibitors, for use against cancer | 2019-06-07 |
| CN-114206867-A | Benzo [ H ] [1,6] naphthyridin-2 (1H) -ones as BMX inhibitors for combating cancer | 2019-06-07 |
| WO-2019238067-A1 | Pyrrolo [2, 3-b] pyridines or pyrrolo [2, 3-b] pyrazines as hpk1 inhibitor and the use thereof | 2018-06-13 |
| TW-202016109-A | Pyrrolo[2,3-B]pyridine or pyrrolo[2,3-B]pyrazine as an HPK1 inhibitor and uses thereof | 2018-06-13 |
| CN-112243439-A | Pyrrolo [2,3-B ] pyridines or pyrrolo [2,3-B ] pyrazines as HPK1 inhibitors and uses thereof | 2018-06-13 |
| WO-2019149738-A1 | Protein kinase mkk4 inhibitors for promoting liver regeneration or reducing or preventing hepatocyte death | 2018-01-31 |
| AU-2019216264-A1 | Protein kinase MKK4 inhibitors for promoting liver regeneration or reducing or preventing hepatocyte death | 2018-01-31 |
