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

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

Inquiry

Molecular Formula:

C13H21N2O4B

Molecular Weight:

280.13

CAS Number:

864754-16-5

Catalog Number:

864754-16-5

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

Canonical 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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

280.1594373 g/mol

Monoisotopic Mass

280.1594373 g/mol

Topological Polar Surface Area

62.6Å²

Heavy Atom Count

Formal Charge

Complexity

359

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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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