[2-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]boronic acid

• ChemBase ID: 804165
• Molecular Formular: C8H9BN4O2
• Molecular Mass: 203.99366
• Monoisotopic Mass: 204.08185595
• SMILES: B(O)(O)c1ccnc(n1)n1c(ncc1)C
• Canonical SMILES: OB(c1ccnc(n1)n1ccnc1C)O
• InChI: InChI=1S/C8H9BN4O2/c1-6-10-4-5-13(6)8-11-3-2-7(12-8)9(14)15/h2-5,14-15H,1H3
• InChIKey: SWQSCCFRDKXCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methyl-1H-imidazol-1-yl)pyrimidin-4-yl]boronic acid
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)pyrimidin-4-ylboronic acid
• Synonyms: 2-(2-METHYLIMIDAZOL-1-YL)PYRIMIDINE-4-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.8912606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18207853
• LogD (pH = 7.4): 0.5936143
• Log P: 0.5709088
• Molar Refractivity: 59.9164 cm^3
• Polarizability: 19.984715 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%