(4-acetamidomethylphenyl)boronic acid

Product Information

Molecular Formula:
C9H12BNO3
Molecular Weight:
193.01
Description
(4-acetamidomethylphenyl)boronic acid is an important intermediate in the field of drug development. It is widely used in the study of various types of neurological disorders, including Parkinson's disease and schizophrenia.
Synonyms
4-Acetamidomethylphenylboronic acid; [4-(acetamidomethyl)phenyl]boronic acid; (4-ACETAMIDOMETHYLPHENYL)BORONIC ACID; 4-(Acetylaminomethyl)benzeneboronic acid; 4-[(Acetylamino)methyl]benzeneboronic acid; 4-acetamidomethylbenzeneboronic acid; 4-(acetamidomethyl)phenylboronic acid; 4-(Acetamidomethyl)benzeneboronic acid; (4-acetamidomethylphenyl)-boronic acid; (4-(acetamidomethyl)phenyl)-boronic acid; (4-acetamidomethylphenyl)boronic acid
IUPAC Name
[4-(acetamidomethyl)phenyl]boronic acid
Canonical SMILES
B(C1=CC=C(C=C1)CNC(=O)C)(O)O
InChI
InChI=1S/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
InChI Key
ZMJVNKSOLIUBKO-UHFFFAOYSA-N
Flash Point
Not applicable

Computed Properties

Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
193.0910234 g/mol
Monoisotopic Mass
193.0910234 g/mol
Topological Polar Surface Area
69.6Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
191
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
EP-3878891-A1 Dynamic covalent hydrogels, precursors thereof and uses thereof 2020-03-10
WO-2021180795-A1 Dynamic covalent hydrogels, precursors thereof and uses thereof 2020-03-10
WO-2020180907-A1 Imidazopyridazine compounds useful as modulators of il-12, il-23 and/or ifn alpha responses 2019-03-05
EP-3935058-A1 Imidazopyridazine compounds useful as modulators of il-12, il-23 and/or ifn alpha responses 2019-03-05
KR-20210135274-A Imidazopyridazine compounds useful as modulators of IL-12, IL-23 and/or IFN alpha responses 2019-03-05
WO-2014188173-A1 Pyrazolopyrimidine derivatives useful as inhibitors of bruton's tyrosine kinase 2013-05-20
EA-028722-B1 DERIVATIVES OF IMIDAZOPIRIDINE AS TNF ACTIVITY MODULATORS 2012-07-13
EP-2872508-A1 Imidazopyridine derivatives as modulators of tnf activity 2012-07-13
EP-2872508-B1 Imidazopyridine derivatives as modulators of tnf activity 2012-07-13
JP-2015522051-A Imidazopyridine derivatives as modulators of TNF activity 2012-07-13

Literatures

PMID Publication Date Title Journal
5206 1976-06-01 Pharmacological evidence for a central alpha-sympathomimetic mechanism controlling blood pressure and heart rate Circulation research
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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