2-(1H-pyrazol-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 804831
• Molecular Formular: C14H18BN3O2
• Molecular Mass: 271.12262
• Monoisotopic Mass: 271.14920723
• SMILES: CC1(C)OB(OC1(C)C)c1nc(ccc1)n1nccc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(n1)n1cccn1
• InChI: InChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)11-7-5-8-12(17-11)18-10-6-9-16-18/h5-10H,1-4H3
• InChIKey: JEIWRDDZQDQMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 2-(pyrazol-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: 6-(1H-PYRAZOL-1-YL)PYRIDINE-2-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1186115-51-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9412627
• LogD (pH = 7.4): 3.9412994
• Log P: 3.9413
• Molar Refractivity: 72.5449 cm^3
• Polarizability: 29.516045 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%