3-Acetamidophenylboronic Acid

Product Information

Molecular Formula:
C8H10NO3B
Molecular Weight:
178.98
Description
Reactant involved in: Suzuki-Miyaura coupling reactions; Trifluoromethylation. Reactant involved in the synthesis of a variety of inhibitors including: NR2B subtype of NMDA receptor antagonists for antidepressant activity; Biphenylylmethylimidazole derivatives for use as 17,20-lyase inhibitors; (Indolyl)-3,5-substituted benzene analogs with antimitotic and antitumor activity; Substituted pyrrolidines and tetrahydrofurans as AMPA receptor positive modulators.
Synonyms
(3-acetamidophenyl)boronic acid; (3-acetamidophenyl)boronic acid
IUPAC Name
(3-acetamidophenyl)boronic acid
Canonical SMILES
B(C1=CC(=CC=C1)NC(=O)C)(O)O
InChI
InChI=1S/C8H10BNO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChI Key
IBTSWKLSEOGJGJ-UHFFFAOYSA-N
Melting Point
135 °C (lit.)
Flash Point
Not applicable
Purity
≥ 95 %
Density
1.23 g/cm3
LogP
-0.60220

Safety Information

Precautionary Statement
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
179.0753733 g/mol
Monoisotopic Mass
179.0753733 g/mol
Topological Polar Surface Area
69.6Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
186
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-113861188-A Pyrazolo [3,4-b ] pyridine derivative, preparation method thereof and application thereof as HPK1 inhibitor 2021-08-23
AU-2021103877-A4 Virtual screening method for small molecular reversible inhibitors of flavobacterium alkaline metalloproteinase 2021-07-05
WO-2021262684-A1 METHODS AND COMPOUNDS FOR RESTORING MUTANT p53 FUNCTION 2020-06-22
CN-111675626-A Ionone alkaloid derivative and medical application thereof 2020-03-19
WO-2021178780-A1 Indazoles and azaindazoles as lrrk2 inhibitors 2020-03-06
CN-113321669-A Sulfimide metal salt, preparation method and application thereof 2020-02-28
US-2021214366-A1 Bicyclic heterocycles as fgfr inhibitors 2020-01-15
WO-2021146424-A1 Bicyclic heterocycles as fgfr inhibitors 2020-01-15
JP-2021007389-A 4-Amino Antipyrin-Containing Subcomposition for Saccharified Protein Measuring Reagent Containing Stabilizer, Saccharified Protein Measuring Reagent, Saccharified Protein Measuring Method, Stabilizing 4-Amino Antipyrin-Containing Subcomposition for Saccharified Protein Measuring Reagent , And a method for preserving 4-aminoantipyrine-containing partial compositions for glycated protein measurement reagents. 2019-07-01
WO-2020205991-A1 TOPOISOMERASE II-alpha INHIBITORS AND METHODS OF TREATING CANCER USING THE SAME 2019-04-01
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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