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Product Name:ethyl 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)acetate
CAS:864754-16-5
Purity:98%(Min,HPLC) Package:100g;1kg;5kg,10kg,25kg,50kg
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| | 1-(ETHOXYCARBONYLMETHYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER Basic information |
| Product Name: | 1-(ETHOXYCARBONYLMETHYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER | | Synonyms: | 1-(ETHOXYCARBONYLMETHYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER;[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;Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate;1-(Ethoxycarbonylmethyl)pyrazole-4-boronic Acid Pinacol Ester;1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester 97%;Ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;1H-Pyrazole-1-acetic acid,4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-,ethyl ester | | CAS: | 864754-16-5 | | MF: | C13H21BN2O4 | | MW: | 280.13 | | EINECS: | | | Product Categories: | Boronate Esters;Boronic Acids and Derivatives;Chemical Synthesis;Heteroaryl Boronate Esters;Organometallic Reagents | | Mol File: | 864754-16-5.mol |  |
| | 1-(ETHOXYCARBONYLMETHYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER Chemical Properties |
| Boiling point | 390.8±22.0 °C(Predicted) | | density | 1.12±0.1 g/cm3(Predicted) | | refractive index | n20/D 1.4814 | | Fp | 110 °C | | storage temp. | under inert gas (nitrogen or Argon) at 2-8°C | | form | liquid | | pka | 1.49±0.10(Predicted) | | Appearance | Light yellow to yellow Liquid | | 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 | | InChIKey | YUEZJHOSHBTWPV-UHFFFAOYSA-N | | SMILES | CCOC(=O)Cn1cc(cn1)B2OC(C)(C)C(C)(C)O2 |
| Hazard Codes | Xi | | Risk Statements | 36/37/38 | | Safety Statements | 26-36 | | WGK Germany | 3 | | HS Code | 2933199090 | | Storage Class | 10 - Combustible liquids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 1-(ETHOXYCARBONYLMETHYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER Usage And Synthesis |
| Chemical Properties | liquid | | Uses | 1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester | | Synthesis | The general procedure for the synthesis of 1-(ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester from ethyl 4-bromo-1H-pyrazole-1-acetate and bis-boronic acid pinacol ester was carried out as follows: firstly, 4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaboro Heterocyclopentane (436 mg, 1.72 mmol) was dissolved in DMF (10 mL). Subsequently, KOAc (420 mg, 4.29 mmol) and Pd(dppf)Cl2-CH2Cl2 (35 mg, 0.043 mmol) were added sequentially. The reaction mixture was heated to 80 °C and a solution of ethyl 4-bromo-1H-pyrazole-1-acetate (333 mg, 1.43 mmol) in DMF (10 mL) was added dropwise at this temperature. The reaction mixture was stirred at 80 °C overnight and then evaporated to dryness. Finally, the residue was purified by silica gel column chromatography (eluent: ethyl acetate/petroleum ether = 1:10) to afford the target product 1-(ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester (76 mg, 19% yield). | | References | [1] Patent: WO2008/88881, 2008, A1. Location in patent: Page/Page column 52
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 21, p. 6804 - 6820 |
| | 1-(ETHOXYCARBONYLMETHYL)-1H-PYRAZOLE-4-BORONIC ACID, PINACOL ESTER Preparation Products And Raw materials |
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