4-Sulfamoylphenylboronic Acid Pinacol Ester
Product Information
Molecular Formula
C12H18NO4SB
Molecular Weight
283.15
Description
Used for preparation of Valdecoxib.
Synonyms
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide; 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
IUPAC Name
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)S(=O)(=O)N
InChI
InChI=1S/C12H18BNO4S/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)19(14,15)16/h5-8H,1-4H3,(H2,14,15,16)
InChI Key
XDDLLUBKOZYOMY-UHFFFAOYSA-N
Boiling Point
427.143 °C at 760 mmHg
Flash Point
Not applicable
Density
1.242 g/cm3
LogP
2.41430
Safety Information
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word
Warning
Computed Properties
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
283.1049594 g/mol
Monoisotopic Mass
283.1049594 g/mol
Topological Polar Surface Area
87Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
419
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-112851556-A | Novel aggregation-induced emission Golgi fluorescence probe and preparation method and application thereof | 2021-01-29 |
| CN-112920095-A | Novel aggregation-induced emission endoplasmic reticulum fluorescent probe and preparation method and application thereof | 2021-01-29 |
| WO-2022048684-A1 | Jnk inhibitor, pharmaceutical composition thereof and use thereof | 2020-09-07 |
| WO-2020247475-A1 | Imidazo[1,2-c]pyrimidine derivatives as prc2 inhibitors for treating cancer | 2019-06-05 |
| AU-2020288563-A1 | Imidazo(1,2-c)pyrimidine derivatives as PRC2 inhibitors for treating cancer | 2019-06-05 |
| WO-2020219448-A1 | Naphthyridine derivatives as prc2 inhibitors | 2019-04-22 |
| EP-3959214-A1 | Naphthyridine derivatives as prc2 inhibitors | 2019-04-22 |
| US-2021261545-A1 | Tricyclic protein kinase inhibitors for promoting liver regeneration or reducing or preventing hepatocyte death | 2018-06-21 |
| 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 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 20472429 | 2010-06-15 | Carbonic anhydrase inhibitors: crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV | Bioorganic & medicinal chemistry letters |
