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
Canonical 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
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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