[6-(3-methyl-1H-pyrazol-1-yl)pyridin-2-yl]boronic acid

• ChemBase ID: 804111
• Molecular Formular: C9H10BN3O2
• Molecular Mass: 203.0056
• Monoisotopic Mass: 203.08660698
• SMILES: B(O)(O)c1nc(ccc1)n1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)c1cccc(n1)B(O)O
• InChI: InChI=1S/C9H10BN3O2/c1-7-5-6-13(12-7)9-4-2-3-8(11-9)10(14)15/h2-6,14-15H,1H3
• InChIKey: KBLSUERMTWWNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(3-methyl-1H-pyrazol-1-yl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(3-methylpyrazol-1-yl)pyridin-2-ylboronic acid
• Synonyms: 6-(3-METHYL-1H-PYRAZOL-1-YL)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.003689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8496661
• LogD (pH = 7.4): 1.7551423
• Log P: 1.8513
• Molar Refractivity: 52.0268 cm^3
• Polarizability: 20.824316 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%