(oxan-4-yl)boronic acid

• ChemBase ID: 809013
• Molecular Formular: C5H11BO3
• Molecular Mass: 129.95004
• Monoisotopic Mass: 130.08012461
• SMILES: B(O)(O)C1CCOCC1
• Canonical SMILES: OB(C1CCOCC1)O
• InChI: InChI=1S/C5H11BO3/c7-6(8)5-1-3-9-4-2-5/h5,7-8H,1-4H2
• InChIKey: PJAHYWURJMYDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxan-4-yl)boronic acid
• IUPAC Traditional name: oxan-4-ylboronic acid
• Synonyms: TETRAHYDROPYRAN-4-BORONIC ACID

Database IDs

• CAS Number: 1072952-46-5

CALCULATED PROPERTIES

• Acid pKa: 8.80711
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11468709
• LogD (pH = 7.4): 0.09830842
• Log P: 0.1149
• Molar Refractivity: 29.1636 cm^3
• Polarizability: 13.156292 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%