5-bromo-2-(5-bromopyridine-2-carbonyl)pyridine

• ChemBase ID: 92162
• Molecular Formular: C11H6Br2N2O
• Molecular Mass: 341.98614
• Monoisotopic Mass: 339.88468682
• SMILES: n1c(ccc(c1)Br)C(=O)c1ncc(cc1)Br
• Canonical SMILES: Brc1ccc(nc1)C(=O)c1ccc(cn1)Br
• InChI: InChI=1S/C11H6Br2N2O/c12-7-1-3-9(14-5-7)11(16)10-4-2-8(13)6-15-10/h1-6H
• InChIKey: IJJXZGQQYXFQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(5-bromopyridine-2-carbonyl)pyridine
• IUPAC Traditional name: 5-bromo-2-(5-bromopyridine-2-carbonyl)pyridine
• Synonyms: Bis(5-bromopyridin-2-yl)methanone; BIS(5-BROMO-2-PYRIDINYL)METHANONE

Database IDs

• CAS Number: 656828-00-1
• MDL Number: MFCD06795895
• PubChem SID: 162078860
• PubChem CID: 11405113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.306454
• LogD (pH = 7.4): 3.30646
• Log P: 3.30646
• Molar Refractivity: 66.8213 cm^3
• Polarizability: 26.00936 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%