3-bromo-5-(3,4-dihydro-2H-pyrrol-5-yl)pyridine

• ChemBase ID: 796701
• Molecular Formular: C9H9BrN2
• Molecular Mass: 225.08516
• Monoisotopic Mass: 223.9949103
• SMILES: n1cc(cc(c1)C1=NCCC1)Br
• Canonical SMILES: Brc1cncc(c1)C1=NCCC1
• InChI: InChI=1S/C9H9BrN2/c10-8-4-7(5-11-6-8)9-2-1-3-12-9/h4-6H,1-3H2
• InChIKey: JENATANFRDRZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(3,4-dihydro-2H-pyrrol-5-yl)pyridine
• IUPAC Traditional name: 3-bromo-5-(4,5-dihydro-3H-pyrrol-2-yl)pyridine
• Synonyms: 3-BroMo-5-(3,4-dihydro-2H-pyrrol-5-yl)pyridine

Database IDs

• CAS Number: 64319-85-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.422134
• LogD (pH = 7.4): 1.5435243
• Log P: 1.5453141
• Molar Refractivity: 51.7758 cm^3
• Polarizability: 19.580912 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%