4-bromo-2-(pyrrolidin-2-yl)pyridine

• ChemBase ID: 806821
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: n1c(cc(cc1)Br)C1NCCC1
• Canonical SMILES: Brc1ccnc(c1)C1CCCN1
• InChI: InChI=1S/C9H11BrN2/c10-7-3-5-12-9(6-7)8-2-1-4-11-8/h3,5-6,8,11H,1-2,4H2
• InChIKey: QJDZPJKDJXHTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 4-bromo-2-(pyrrolidin-2-yl)pyridine
• Synonyms: 4-BROMO-2-PYRROLIDIN-2-YL-PYRIDINE

Database IDs

• CAS Number: 886365-52-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.354216
• LogD (pH = 7.4): -0.104706116
• Log P: 1.7819005
• Molar Refractivity: 51.536 cm^3
• Polarizability: 20.35056 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%