Description

1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester (CAS No. 864754-16-5) is a high-purity boronic ester derivative widely used in Suzuki-Miyaura cross-coupling reactions and other transition-metal-catalyzed processes. This compound, with the molecular formula C₁₃H₂₁BN₂O₄, serves as a versatile building block in medicinal chemistry, agrochemical research, and materials science. Its IUPAC name, ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate, reflects its pinacol-protected boronate functionality and ethoxycarbonylmethyl substitution, enhancing stability and reactivity. Supplied as a crystalline solid, it is rigorously tested via ¹H/¹³C NMR, HPLC, and mass spectrometry to ensure ≥95% purity. Store under inert conditions (2-8°C) to maintain optimal shelf life.

Properties

• CAS Number: 864754-16-5
• Complexity: 359
• IUPAC Name: ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate
• 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
• Exact Mass: 280.1594373
• Molecular Formula: C13H21BN2O4
• Molecular Weight: 280.13
• SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(=O)OCC
• Topological: 62.6
• Monoisotopic Mass: 280.1594373
• Synonyms: 1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester, 625-905-3, 864754-16-5, ethyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)acetate, 1-(ETHOXYCARBONYLMETHYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER, MFCD08706026, 1-(Ethoxycarbonylmethyl)pyrazole-4-boronic Acid Pinacol Ester, ETHYL 2-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOL-1-YL]ACETATE, ethyl [4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-1-yl]acetate, ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetate, [4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrazol-1-yl]-acetic acid ethyl ester, ethyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-1-yl]acetate, SCHEMBL938503, DTXSID80584919, YUEZJHOSHBTWPV-UHFFFAOYSA-N, BCP11776, BBL102751, STL556557, (1-(2-ETHOXY-2-OXOETHYL)-1H-PYRAZOL-4-YL)BORONIC ACID PINACOL ESTER, AKOS015960182, CS-W012278, GS-5862, SB12209, SY025112, F2147-7242, 1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester, 97%, [4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyrazol-1-yl]acetic acid ethyl ester, [4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)pyrazol-1-yl]-acetic acid ethyl ester, 1H-Pyrazole-1-acetic acid, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, ethyl ester, 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-Pyrazole-1-acetic acid ethyl ester, ethyl[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetate, ethyl2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)acetate

Application

This boronic ester is a key intermediate in the synthesis of pharmaceuticals, particularly for modifying pyrazole-based scaffolds in kinase inhibitors. It enables efficient C-C bond formation in Suzuki couplings for biaryl and heteroaryl compound generation. Researchers also utilize it in PROTAC development and boron neutron capture therapy (BNCT) agent design due to its stable boronate group.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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