[6-(oxolan-3-yloxy)pyridin-2-yl]boronic acid

• ChemBase ID: 804105
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: B(O)(O)c1nc(ccc1)OC1COCC1
• Canonical SMILES: OB(c1cccc(n1)OC1COCC1)O
• InChI: InChI=1S/C9H12BNO4/c12-10(13)8-2-1-3-9(11-8)15-7-4-5-14-6-7/h1-3,7,12-13H,4-6H2
• InChIKey: KCCKFGVESBBHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(oxolan-3-yloxy)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(oxolan-3-yloxy)pyridin-2-ylboronic acid
• Synonyms: 6-(TETRAHYDRO-FURAN-3-YLOXY)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.934182
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2509123
• LogD (pH = 7.4): 1.1416132
• Log P: 1.2525
• Molar Refractivity: 49.1469 cm^3
• Polarizability: 20.696756 Å^3
• Polar Surface Area: 71.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%