(5-fluoroquinolin-8-yl)boronic acid

• ChemBase ID: 291476
• Molecular Formular: C9H7BFNO2
• Molecular Mass: 190.9667832
• Monoisotopic Mass: 191.05538709
• SMILES: Fc1c2cccnc2c(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(c2c1nccc2)F)O
• InChI: InChI=1S/C9H7BFNO2/c11-8-4-3-7(10(13)14)9-6(8)2-1-5-12-9/h1-5,13-14H
• InChIKey: HWFXMAQYNZHRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoroquinolin-8-yl)boronic acid
• IUPAC Traditional name: 5-fluoroquinolin-8-ylboronic acid
• Synonyms: (5-fluoro-8-quinolinyl)boronic acid; (5-Fluoroquinolin-8-yl)boronic acid

Database IDs

• CAS Number: 1072951-45-1
• MDL Number: MFCD11504850
• PubChem SID: 180677007
• PubChem CID: 46739102

CALCULATED PROPERTIES

• Acid pKa: 8.326023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8660098
• LogD (pH = 7.4): 1.8202399
• Log P: 1.8687
• Molar Refractivity: 44.7412 cm^3
• Polarizability: 19.80348 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%