1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-pyrazole

• ChemBase ID: 90607
• Molecular Formular: C17H23BN2O3
• Molecular Mass: 314.18712
• Monoisotopic Mass: 314.18017301
• SMILES: n1cccn1CCOc1ccc(cc1)B1OC(C)(C)C(O1)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCn1cccn1
• InChI: InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-6-8-15(9-7-14)21-13-12-20-11-5-10-19-20/h5-11H,12-13H2,1-4H3
• InChIKey: RHYXZVARIISSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-pyrazole
• IUPAC Traditional name: 1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}pyrazole
• Synonyms: 1-{2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}-1H-pyrazole; 4-[2-(1H-Pyrazol-1-yl)ethoxy]benzeneboronic acid, pinacol ester 96%

Database IDs

• MDL Number: MFCD09258658
• PubChem SID: 162077397
• PubChem CID: 44119662

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.79027
• LogD (pH = 7.4): 3.7903984
• Log P: 3.7904
• Molar Refractivity: 95.1687 cm^3
• Polarizability: 34.678936 Å^3
• Polar Surface Area: 45.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant