[2-(1H-pyrrol-1-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807356
• Molecular Formular: C8H8BN3O2
• Molecular Mass: 188.97902
• Monoisotopic Mass: 189.07095691
• SMILES: B(O)(O)c1cnc(nc1)n1cccc1
• Canonical SMILES: OB(c1cnc(nc1)n1cccc1)O
• InChI: InChI=1S/C8H8BN3O2/c13-9(14)7-5-10-8(11-6-7)12-3-1-2-4-12/h1-6,13-14H
• InChIKey: DUWCXRBXFPOXIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-pyrrol-1-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)pyrimidin-5-ylboronic acid
• Synonyms: [2-(1H-PYRROL-1-YL)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.397056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1213493
• LogD (pH = 7.4): 1.0804516
• Log P: 1.1219
• Molar Refractivity: 56.9662 cm^3
• Polarizability: 19.083601 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%