5-bromo-2-(pyrrolidin-1-yl)pyridine

• ChemBase ID: 48644
• Molecular Formular: C9H11BrN2
• Molecular Mass: 227.10104
• Monoisotopic Mass: 226.01056036
• SMILES: c1(N2CCCC2)ncc(cc1)Br
• Canonical SMILES: Brc1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C9H11BrN2/c10-8-3-4-9(11-7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
• InChIKey: MEVCTGBLQDZPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(pyrrolidin-1-yl)pyridine
• IUPAC Traditional name: 5-bromo-2-(pyrrolidin-1-yl)pyridine
• Synonyms: 5-Bromo-2-(1-pyrrolidinyl)pyridine; 5-Bromo-2-(pyrrolidin-1-yl)pyridine

Database IDs

• CAS Number: 210963-93-2
• MDL Number: MFCD07781213
• PubChem SID: 162053407
• PubChem CID: 16414226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5763223
• LogD (pH = 7.4): 2.6318653
• Log P: 2.6326249
• Molar Refractivity: 53.807 cm^3
• Polarizability: 19.999819 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%