[6-(2-oxo-1,2-dihydropyridin-1-yl)pyridin-2-yl]boronic acid

• ChemBase ID: 804109
• Molecular Formular: C10H9BN2O3
• Molecular Mass: 216.00106
• Monoisotopic Mass: 216.07062256
• SMILES: B(O)(O)c1nc(ccc1)n1c(=O)cccc1
• Canonical SMILES: OB(c1cccc(n1)n1ccccc1=O)O
• InChI: InChI=1S/C10H9BN2O3/c14-10-6-1-2-7-13(10)9-5-3-4-8(12-9)11(15)16/h1-7,15-16H
• InChIKey: HMFAUTORYQQVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(2-oxo-1,2-dihydropyridin-1-yl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(2-oxopyridin-1-yl)pyridin-2-ylboronic acid
• Synonyms: 6-(1H-PYRIDIN-2-ONE)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.9404883
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.995936
• LogD (pH = 7.4): 1.8880283
• Log P: 1.9975
• Molar Refractivity: 55.7352 cm^3
• Polarizability: 21.852196 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%