2-bromo-5-[2-(pyridin-2-yl)-1H-imidazol-4-yl]pyridine

• ChemBase ID: 799517
• Molecular Formular: C13H9BrN4
• Molecular Mass: 301.14136
• Monoisotopic Mass: 300.00105831
• SMILES: n1c(ccc(c1)c1nc([nH]c1)c1ncccc1)Br
• Canonical SMILES: Brc1ccc(cn1)c1c[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C13H9BrN4/c14-12-5-4-9(7-16-12)11-8-17-13(18-11)10-3-1-2-6-15-10/h1-8H,(H,17,18)
• InChIKey: FSLFBKYERVQHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-[2-(pyridin-2-yl)-1H-imidazol-4-yl]pyridine
• IUPAC Traditional name: 2-bromo-5-[2-(pyridin-2-yl)-1H-imidazol-4-yl]pyridine
• Synonyms: 2-bromo-5-(2-(pyridin-2-yl)-1H-imidazol-4-yl)pyridine

CALCULATED PROPERTIES

• Acid pKa: 11.573751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8371198
• LogD (pH = 7.4): 2.8373702
• Log P: 2.8374019
• Molar Refractivity: 82.6578 cm^3
• Polarizability: 29.299177 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%