4-Bromomethylphenylboronic Acid Pinacol Ester

Product Information

Molecular Formula:
C13H18BrO2B
Molecular Weight:
297.00
Description
4-Bromomethylphenylboronic Acid Pinacol Ester (CAS# 138500-85-3) is used in the synthesis of metalloproteinase-13 inhibitors in the treatment of osteoarthritis.
Synonyms
2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
IUPAC Name
2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CBr
InChI
InChI=1S/C13H18BBrO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,9H2,1-4H3
InChI Key
CBUOGMOTDGNEAW-UHFFFAOYSA-N
Boiling Point
351.2 °C at 760 mmHg
Melting Point
85-89 °C
Flash Point
Not applicable
Purity
95 %
Density
1.26 g/cm3
Storage
Keep in dark place, Sealed in dry, Room Temperature
LogP
2.88070

Safety Information

Precautionary Statement
P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word
Danger

Computed Properties

Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
296.05832 g/mol
Monoisotopic Mass
296.05832 g/mol
Topological Polar Surface Area
18.5Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
257
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
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CN-112851935-A Active oxygen triggered charge annihilation type super-charge cationic polymer transfection reagent and preparation and application thereof 2021-01-11
CN-112574739-A Hydrogel sensor based on modified fluorescein derivative and preparation method thereof 2020-12-28
CN-112574243-A Synthesis and application of hydrogen peroxide long-wavelength fluorescent probe with quick response 2020-12-21
CN-112574243-B Synthesis and application of hydrogen peroxide long-wavelength fluorescent probe with quick response 2020-12-21

Literatures

PMID Publication Date Title Journal
21247121 2011-01-10 Microwave-mediated synthesis of an arylboronate library ACS combinatorial science
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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