4-(Methylsulfonamido)phenylboronic Acid
Product Information
Molecular Formula
C7H10NO4SB
Molecular Weight
215.03
Description
Reactant for preparation of: Potent and selective inhibitors of IKK-β; Inhibitors for treatment of osteoporosis; Inhibitors of human farnesyl pyrophosphate synthase; Suzuki-type Pd(0) coupling reactions in the synthesis of 2-arylpurines as Cdk inhibitors.
Synonyms
[4-(methanesulfonamido)phenyl]boronic acid; [4-(methanesulfonamido)phenyl]boronic acid
IUPAC Name
[4-(methanesulfonamido)phenyl]boronic acid
SMILES
B(C1=CC=C(C=C1)NS(=O)(=O)C)(O)O
InChI
InChI=1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9-11H,1H3
InChI Key
NDVJJEADFLTFCD-UHFFFAOYSA-N
Boiling Point
421.8 °C at 760 mmHg
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.42 g/cm3
Solubility
Water : Insoluble
Appearance
Solid
LogP
-0.10830
Safety Information
Hazards
H302 - H315 - H319 - H335
Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning
Computed Properties
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
215.0423591 g/mol
Monoisotopic Mass
215.0423591 g/mol
Topological Polar Surface Area
95Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
266
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 |
|---|---|---|
| WO-2021194326-A1 | Aminopyrimidine derivatives and their use as aryl hydrocarbon receptor modulators | 2020-03-27 |
| WO-2021074281-A1 | Substituted azacyles as trmp8 modulators | 2019-10-17 |
| WO-2020168143-A1 | Substituted bicyclic compounds as farnesoid x receptor modulators | 2019-02-15 |
| AU-2020223316-A1 | Substituted bicyclic compounds as farnesoid X receptor modulators | 2019-02-15 |
| CN-113710656-A | Substituted bicyclic compounds as farnesoid X receptor modulators | 2019-02-15 |
| EP-3924336-A1 | Substituted bicyclic compounds as farnesoid x receptor modulators | 2019-02-15 |
| TW-202024077-A | Imidazopyridinone compound | 2018-09-13 |
| CA-3106385-A1 | Imidazopyridinone compound | 2018-09-13 |
| CN-112689637-A | Imidazopyridinone compounds | 2018-09-13 |
| EP-3808747-A1 | Imidazopyridinone compound | 2018-09-13 |
