[6-(1H-imidazol-1-yl)pyridin-2-yl]boronic acid

• ChemBase ID: 804114
• Molecular Formular: C8H8BN3O2
• Molecular Mass: 188.97902
• Monoisotopic Mass: 189.07095691
• SMILES: B(O)(O)c1nc(ccc1)n1cncc1
• Canonical SMILES: OB(c1cccc(n1)n1cncc1)O
• InChI: InChI=1S/C8H8BN3O2/c13-9(14)7-2-1-3-8(11-7)12-5-4-10-6-12/h1-6,13-14H
• InChIKey: FRBMUGGBWXYEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1H-imidazol-1-yl)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(imidazol-1-yl)pyridin-2-ylboronic acid
• Synonyms: 6-(IMIDAZOL-1-YL)PYRIDINE-2-BORONIC ACID

Database IDs

• CAS Number: 1163707-69-4

CALCULATED PROPERTIES

• Acid pKa: 8.03252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7712328
• LogD (pH = 7.4): 1.2393454
• Log P: 1.3592
• Molar Refractivity: 57.022 cm^3
• Polarizability: 19.07393 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%