[6-(4-methyl-1H-pyrazol-1-yl)pyridin-2-yl]boronic acid

• ChemBase ID: 804113
• Molecular Formular: C9H10BN3O2
• Molecular Mass: 203.0056
• Monoisotopic Mass: 203.08660698
• SMILES: B(O)(O)c1nc(ccc1)n1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)c1cccc(n1)B(O)O
• InChI: InChI=1S/C9H10BN3O2/c1-7-5-11-13(6-7)9-4-2-3-8(12-9)10(14)15/h2-6,14-15H,1H3
• InChIKey: SOLIPWNQQFQWSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-methyl-1H-pyrazol-1-yl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(4-methylpyrazol-1-yl)pyridin-2-ylboronic acid
• Synonyms: 6-(4-METHYL-1H-PYRAZOL-1-YL)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.003475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1465125
• LogD (pH = 7.4): 2.0517032
• Log P: 2.1479
• Molar Refractivity: 52.4765 cm^3
• Polarizability: 20.826782 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%