1-[2-(5-bromopyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 62939
• Molecular Formular: C11H13BrN2O
• Molecular Mass: 269.13772
• Monoisotopic Mass: 268.02112505
• SMILES: N1(C(c2ncc(cc2)Br)CCC1)C(=O)C
• Canonical SMILES: Brc1ccc(nc1)C1CCCN1C(=O)C
• InChI: InChI=1S/C11H13BrN2O/c1-8(15)14-6-2-3-11(14)10-5-4-9(12)7-13-10/h4-5,7,11H,2-3,6H2,1H3
• InChIKey: TUYFQBZSYSTZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-bromopyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(5-bromopyridin-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-[2-(5-Bromo-pyridin-2-yl)-pyrrolidin-1-yl]-ethanone

Database IDs

• MDL Number: MFCD19691476
• PubChem SID: 162028678
• PubChem CID: 66509905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3915509
• LogD (pH = 7.4): 1.3918391
• Log P: 1.3918427
• Molar Refractivity: 61.1019 cm^3
• Polarizability: 23.783398 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false