(2-phenylpyrimidin-5-yl)boronic acid

• ChemBase ID: 803624
• Molecular Formular: C10H9BN2O2
• Molecular Mass: 200.00166
• Monoisotopic Mass: 200.07570794
• SMILES: B(O)(O)c1cnc(nc1)c1ccccc1
• Canonical SMILES: OB(c1cnc(nc1)c1ccccc1)O
• InChI: InChI=1S/C10H9BN2O2/c14-11(15)9-6-12-10(13-7-9)8-4-2-1-3-5-8/h1-7,14-15H
• InChIKey: JURHQJGHFQQNTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenylpyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-phenylpyrimidin-5-ylboronic acid
• Synonyms: 2-PHENYLPYRIMIDINE-5-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.16143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3417528
• LogD (pH = 7.4): 2.2736554
• Log P: 2.3427
• Molar Refractivity: 62.6789 cm^3
• Polarizability: 22.026041 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%