1-(Ethoxycarbonylmethyl)pyrazole-4-boronic Acid Pinacol Ester

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Product Information

Molecular Formula
C13H21N2O4B
Molecular Weight
280.13
Description
1-(Ethoxycarbonylmethyl)pyrazole-4-boronic Acid Pinacol Ester (CAS# 864754-16-5) is a useful research chemical.
Synonyms
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-pyrazolyl]acetic acid ethyl ester; ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate
IUPAC Name
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(=O)OCC
InChI
InChI=1S/C13H21BN2O4/c1-6-18-11(17)9-16-8-10(7-15-16)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9H2,1-5H3
InChI Key
YUEZJHOSHBTWPV-UHFFFAOYSA-N
Boiling Point
390.8 °C at 760 mmHg
Flash Point
230.0 °F - closed cup
Purity
97 %
Density
1.12 g/cm3
Appearance
Colorless to yellow liquid
Storage
Inert atmosphere. Keep cold.
Refractive Index
n20/D 1.4814
LogP
0.74540

Safety Information

Hazards
H315 - H319 - H335
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
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
280.1594373 g/mol
Monoisotopic Mass
280.1594373 g/mol
Topological Polar Surface Area
62.6Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
359
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
WO-2021081207-A1 Glp-1r modulating compounds 2019-10-25
US-2021171499-A1 Glp-1r modulating compounds 2019-10-25
US-2020392118-A1 Disubstituted pyrazole compounds 2019-06-17
WO-2020257171-A1 Disubstituted pyrazole compounds as ketohexokinase inhibitors 2019-06-17
US-11124500-B2 Disubstituted pyrazole compounds 2019-06-17
AU-2020295979-A1 Disubstituted pyrazole compounds as ketohexokinase inhibitors 2019-06-17
CN-114008036-A Disubstituted pyrazole compounds as ketohexokinase inhibitors 2019-06-17
KR-20220008882-A Disubstituted pyrazole compounds as ketohexokinase inhibitors 2019-06-17
US-2022017496-A1 Disubstituted pyrazole compounds 2019-06-17
US-2020361939-A1 Modulators of alpha-1 antitrypsin 2019-05-14
The molarity calculator equation

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

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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