3-Carboxyphenylboronic Acid Pinacol Ester

Product Information

Molecular Formula:
C13H17O4B
Molecular Weight:
248.08
Description
3-Carboxyphenylboronic Acid Pinacol Ester (CAS# 269409-73-6) is a useful research chemical.
Synonyms
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid; 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC Name
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H,15,16)
InChI Key
OPWAPCOSDAFWFB-UHFFFAOYSA-N
Boiling Point
395.1 °C at 760 mmHg
Melting Point
206-210 °C (lit.)
Flash Point
Not applicable
Purity
97 %
Density
1.15 g/cm3
Appearance
Solid
LogP
1.68400

Safety Information

Precautionary Statement
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
248.1219892 g/mol
Monoisotopic Mass
248.1219892 g/mol
Topological Polar Surface Area
55.8Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
324
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-112552431-A Preparation method of pinacol ester protected boric acid functional base material 2020-12-10
WO-2021102332-A1 Tgfbetar2 inhibitor-lrrc15 antibody conjugates and uses thereof 2019-11-22
WO-2019239374-A1 Imidazopyrazine inhibitors of interleukin-2-inducible t-cell kinase 2018-06-13
EP-3805235-A1 Halogenated biotin-modified dimer and use thereof 2018-05-30
JP-WO2019230905-A1 Halogenated biotin-modified dimer and its use 2018-05-30
US-2021214376-A1 Halogenated biotin-modified dimer and use thereof 2018-05-30
WO-2019147782-A1 Aminopyrrolotriazines as kinase inhibitors 2018-01-26
AU-2019211382-A1 Aminopyrrolotriazines as kinase inhibitors 2018-01-26
CA-3088548-A1 Aminopyrrolotriazines as kinase inhibitors 2018-01-26
EP-3743430-A1 Aminopyrrolotriazines as kinase inhibitors 2018-01-26

Literatures

PMID Publication Date Title Journal
19731939 2009-10-08 Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors Journal of medicinal chemistry
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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