4-(Methylsulfonamido)phenylboronic Acid

Inquiry

Molecular Formula:

C7H10NO4SB

Molecular Weight:

215.03

CAS Number:

380430-57-9

Catalog Number:

380430-57-9

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

Canonical 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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

215.0423591 g/mol

Monoisotopic Mass

215.0423591 g/mol

Topological Polar Surface Area

95Å²

Heavy Atom Count

Formal Charge

Complexity

266

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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

The molarity calculator equation

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

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The dilution calculator equation

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This equation is commonly abbreviated as: C₁V₁ = C₂V₂

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