(8-fluoro-2-methylquinolin-7-yl)boronic acid

• ChemBase ID: 99734
• Molecular Formular: C10H9BFNO2
• Molecular Mass: 204.9933632
• Monoisotopic Mass: 205.07103715
• SMILES: B(c1c(c2nc(ccc2cc1)C)F)(O)O
• Canonical SMILES: Cc1ccc2c(n1)c(F)c(cc2)B(O)O
• InChI: InChI=1S/C10H9BFNO2/c1-6-2-3-7-4-5-8(11(14)15)9(12)10(7)13-6/h2-5,14-15H,1H3
• InChIKey: BVJIKMGAYNZCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8-fluoro-2-methylquinolin-7-yl)boronic acid
• IUPAC Traditional name: 8-fluoro-2-methylquinolin-7-ylboronic acid
• Synonyms: 8-Fluoro-2-methylquinoline-7-boronic acid 95%; (8-Fluoro-2-methylquinolin-7-yl)boronic acid

Database IDs

• CAS Number: 957035-06-2
• MDL Number: MFCD09475865
• PubChem SID: 162085985
• PubChem CID: 44717689

CALCULATED PROPERTIES

• Acid pKa: 8.1414995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0383036
• LogD (pH = 7.4): 1.9672542
• Log P: 2.0393
• Molar Refractivity: 49.3327 cm^3
• Polarizability: 21.568287 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%