[4-(quinolin-8-yl)phenyl]boronic acid

• ChemBase ID: 180483
• Molecular Formular: C15H12BNO2
• Molecular Mass: 249.07228
• Monoisotopic Mass: 249.09610903
• SMILES: c1(ccc(cc1)c1cccc2cccnc12)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)c1cccc2c1nccc2)O
• InChI: InChI=1S/C15H12BNO2/c18-16(19)13-8-6-11(7-9-13)14-5-1-3-12-4-2-10-17-15(12)14/h1-10,18-19H
• InChIKey: NZRDTQVAGGMTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(quinolin-8-yl)phenyl]boronic acid
• IUPAC Traditional name: 4-(quinolin-8-yl)phenylboronic acid
• Synonyms: (4-(Quinolin-8-yl)phenyl)boronic acid

Database IDs

• PubChem SID: 164236393
• PubChem CID: 71753078

CALCULATED PROPERTIES

• Acid pKa: 8.718157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4022655
• LogD (pH = 7.4): 3.393177
• Log P: 3.4136
• Molar Refractivity: 69.661 cm^3
• Polarizability: 31.258118 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true