3-bromo-5-(pyridin-4-yl)pyridine

• ChemBase ID: 288005
• Molecular Formular: C10H7BrN2
• Molecular Mass: 235.07998
• Monoisotopic Mass: 233.97926023
• SMILES: Brc1cncc(c2ccncc2)c1
• Canonical SMILES: Brc1cncc(c1)c1ccncc1
• InChI: InChI=1S/C10H7BrN2/c11-10-5-9(6-13-7-10)8-1-3-12-4-2-8/h1-7H
• InChIKey: ZKNBQZBRNLAVHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(pyridin-4-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-(pyridin-4-yl)pyridine
• Synonyms: 5-Bromo-3,4'-bipyridine

Database IDs

• CAS Number: 106047-38-5
• PubChem SID: 180673536
• PubChem CID: 13546457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8980812
• LogD (pH = 7.4): 1.9531192
• Log P: 1.953879
• Molar Refractivity: 54.5032 cm^3
• Polarizability: 22.16175 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%