(6-fluoroquinolin-8-yl)boronic acid

• ChemBase ID: 291477
• Molecular Formular: C9H7BFNO2
• Molecular Mass: 190.9667832
• Monoisotopic Mass: 191.05538709
• SMILES: Fc1cc(B(O)O)c2ncccc2c1
• Canonical SMILES: Fc1cc(B(O)O)c2c(c1)cccn2
• InChI: InChI=1S/C9H7BFNO2/c11-7-4-6-2-1-3-12-9(6)8(5-7)10(13)14/h1-5,13-14H
• InChIKey: LZPMJHIHYGRDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoroquinolin-8-yl)boronic acid
• IUPAC Traditional name: 6-fluoroquinolin-8-ylboronic acid
• Synonyms: (6-fluoro-8-quinolinyl)boronic acid; (6-Fluoroquinolin-8-yl)boronic acid

Database IDs

• CAS Number: 1072951-44-0
• MDL Number: MFCD11504849
• PubChem SID: 180677008
• PubChem CID: 46739093

CALCULATED PROPERTIES

• Acid pKa: 8.15415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8670735
• LogD (pH = 7.4): 1.7985516
• Log P: 1.8687
• Molar Refractivity: 44.7412 cm^3
• Polarizability: 19.800106 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%