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

• ChemBase ID: 803627
• Molecular Formular: C10H8BClN2O2
• Molecular Mass: 234.44672
• Monoisotopic Mass: 234.03673559
• SMILES: B(O)(O)c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)B(O)O
• InChI: InChI=1S/C10H8BClN2O2/c12-9-3-1-7(2-4-9)10-13-5-8(6-14-10)11(15)16/h1-6,15-16H
• InChIKey: APUFDJWDXZUCTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.16116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8597522
• LogD (pH = 7.4): 2.7916157
• Log P: 2.8607
• Molar Refractivity: 67.4837 cm^3
• Polarizability: 23.897099 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%