(4-fluoro-1H-indol-7-yl)boronic acid

• ChemBase ID: 98707
• Molecular Formular: C8H7BFNO2
• Molecular Mass: 178.9560832
• Monoisotopic Mass: 179.05538709
• SMILES: [nH]1c2c(ccc(c2cc1)F)B(O)O
• Canonical SMILES: OB(c1ccc(c2c1[nH]cc2)F)O
• InChI: InChI=1S/C8H7BFNO2/c10-7-2-1-6(9(12)13)8-5(7)3-4-11-8/h1-4,11-13H
• InChIKey: BDGDXWCLPYENPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-1H-indol-7-yl)boronic acid
• IUPAC Traditional name: 4-fluoro-1H-indol-7-ylboronic acid
• Synonyms: 7-Borono-4-fluoro-1H-indole; 4-Fluoro-1H-indole-7-boronic acid

Database IDs

• PubChem SID: 162105171
• PubChem CID: 51342037

CALCULATED PROPERTIES

• Acid pKa: 8.58461
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8803446
• LogD (pH = 7.4): 1.8533425
• Log P: 1.8807
• Molar Refractivity: 41.9064 cm^3
• Polarizability: 18.39563 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant