ethyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetate

• ChemBase ID: 141236
• Molecular Formular: C13H21BN2O4
• Molecular Mass: 280.12784
• Monoisotopic Mass: 280.15943756
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnn(c1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1ncc(c1)B1OC(C(O1)(C)C)(C)C
• 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
• InChIKey: YUEZJHOSHBTWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate
• Synonyms: Ethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-acetate; 1-(Ethoxycarbonylmethyl)-1H-pyrazole-4-boronic acid pinacol ester; 4-(4,4,5,5-四甲基-1,3,2-二氧硼烷-2-基)-1H-吡唑-1-乙酸乙酯; 1-(乙氧基羰基甲基)-1H-吡唑-4-硼酸频哪醇酯

Database IDs

• CAS Number: 864754-16-5
• MDL Number: MFCD08706026
• PubChem SID: 162235471; 24885773
• PubChem CID: 16218385

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.090274
• LogD (pH = 7.4): 2.0902996
• Log P: 2.0903
• Molar Refractivity: 80.2188 cm^3
• Polarizability: 28.978775 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Refractive Index: n20/D 1.4814

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H21BN2O4

DETAILS

Sigma Aldrich - 683566

Packaging
1 g in glass bottle
250 mg in glass bottle