4-bromo-2,6-bis(pyridin-2-yl)pyridine

• ChemBase ID: 180205
• Molecular Formular: C15H10BrN3
• Molecular Mass: 312.164
• Monoisotopic Mass: 311.00580934
• SMILES: n1c(cc(cc1c1ncccc1)Br)c1ncccc1
• Canonical SMILES: Brc1cc(nc(c1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C15H10BrN3/c16-11-9-14(12-5-1-3-7-17-12)19-15(10-11)13-6-2-4-8-18-13/h1-10H
• InChIKey: CJRRILXBSCRHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-bis(pyridin-2-yl)pyridine
• IUPAC Traditional name: 4-bromo-2,6-bis(pyridin-2-yl)pyridine
• Synonyms: 4'-Bromo-2,2':6'2''-terpyridine

Database IDs

• CAS Number: 149817-62-9
• PubChem SID: 164236115
• PubChem CID: 10614995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9246862
• LogD (pH = 7.4): 3.9268062
• Log P: 3.9268332
• Molar Refractivity: 75.9945 cm^3
• Polarizability: 32.1897 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true