(2-hydroxyquinolin-3-yl)boronic acid

• ChemBase ID: 803379
• Molecular Formular: C9H8BNO3
• Molecular Mass: 188.97572
• Monoisotopic Mass: 189.05972352
• SMILES: B(O)(O)c1cc2c(cccc2)nc1O
• Canonical SMILES: OB(c1cc2ccccc2nc1O)O
• InChI: InChI=1S/C9H8BNO3/c12-9-7(10(13)14)5-6-3-1-2-4-8(6)11-9/h1-5,13-14H,(H,11,12)
• InChIKey: RIRFRJDLNNSOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxyquinolin-3-yl)boronic acid
• IUPAC Traditional name: 2-hydroxyquinolin-3-ylboronic acid
• Synonyms: 2-HYDROXYQUINOLIN-3-YLBORONIC ACID

Database IDs

• CAS Number: 1101864-58-7

CALCULATED PROPERTIES

• Acid pKa: 8.146655
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.142414
• LogD (pH = 7.4): 2.0721445
• Log P: 2.1434
• Molar Refractivity: 46.8192 cm^3
• Polarizability: 20.758497 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%