(3-fluoro-1-methyl-1H-pyrrol-2-yl)boronic acid

• ChemBase ID: 800529
• Molecular Formular: C5H7BFNO2
• Molecular Mass: 142.9239832
• Monoisotopic Mass: 143.05538709
• SMILES: B(O)(O)c1n(ccc1F)C
• Canonical SMILES: OB(c1c(F)ccn1C)O
• InChI: InChI=1S/C5H7BFNO2/c1-8-3-2-4(7)5(8)6(9)10/h2-3,9-10H,1H3
• InChIKey: VXCICYMRWJLRKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-1-methyl-1H-pyrrol-2-yl)boronic acid
• IUPAC Traditional name: 3-fluoro-1-methylpyrrol-2-ylboronic acid
• Synonyms: 3-FLUORO-1-METHYL-1H-PYRROLE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.667025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.97500604
• LogD (pH = 7.4): 0.9525515
• Log P: 0.9753
• Molar Refractivity: 29.7287 cm^3
• Polarizability: 12.76891 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%