5-bromo-2-(pyrrolidin-3-yl)pyridine

• ChemBase ID: 814045
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: n1c(ccc(c1)Br)C1CNCC1
• Canonical SMILES: Brc1ccc(nc1)C1CNCC1
• InChI: InChI=1S/C9H11BrN2/c10-8-1-2-9(12-6-8)7-3-4-11-5-7/h1-2,6-7,11H,3-5H2
• InChIKey: OYPHFHWCDFUATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyrrolidin-3-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-(pyrrolidin-3-yl)pyridine
• Synonyms: 5-bromo-2-(pyrrolidin-3-yl)pyridine

Database IDs

• CAS Number: 1196147-33-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7658348
• LogD (pH = 7.4): -1.4599309
• Log P: 1.4706129
• Molar Refractivity: 51.792 cm^3
• Polarizability: 20.285532 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%