[2-(4-fluorophenyl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 803625
• Molecular Formular: C10H8BFN2O2
• Molecular Mass: 217.9921232
• Monoisotopic Mass: 218.06628613
• SMILES: B(O)(O)c1cnc(nc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ncc(cn1)B(O)O
• InChI: InChI=1S/C10H8BFN2O2/c12-9-3-1-7(2-4-9)10-13-5-8(6-14-10)11(15)16/h1-6,15-16H
• InChIKey: ICTTWQRFYUCWFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-fluorophenyl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)pyrimidin-5-ylboronic acid
• Synonyms: 2-(4-FLUOROPHENYL)PYRIMIDINE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.165479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4812608
• LogD (pH = 7.4): 2.4137483
• Log P: 2.4822
• Molar Refractivity: 62.8953 cm^3
• Polarizability: 21.69468 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%