(4-fluoroquinolin-3-yl)boronic acid

• ChemBase ID: 93799
• Molecular Formular: C9H7BFNO2
• Molecular Mass: 190.9667832
• Monoisotopic Mass: 191.05538709
• SMILES: n1cc(c(c2ccccc12)F)B(O)O
• Canonical SMILES: OB(c1cnc2c(c1F)cccc2)O
• InChI: InChI=1S/C9H7BFNO2/c11-9-6-3-1-2-4-8(6)12-5-7(9)10(13)14/h1-5,13-14H
• InChIKey: WLFUWHBBRKKHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoroquinolin-3-yl)boronic acid
• IUPAC Traditional name: 4-fluoroquinolin-3-ylboronic acid
• Synonyms: 4-fluoroquinoline-3-boronic acid

Database IDs

• CAS Number: 745784-10-5
• MDL Number: MFCD05664132
• PubChem SID: 162080465
• PubChem CID: 2783272

CALCULATED PROPERTIES

• Acid pKa: 7.945791
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8652475
• LogD (pH = 7.4): 1.760334
• Log P: 1.8687
• Molar Refractivity: 44.7412 cm^3
• Polarizability: 19.804417 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%