2-bromo-6-(1-methylpiperidin-3-yl)pyridine

• ChemBase ID: 62646
• Molecular Formular: C11H15BrN2
• Molecular Mass: 255.1542
• Monoisotopic Mass: 254.04186049
• SMILES: n1c(C2CN(CCC2)C)cccc1Br
• Canonical SMILES: CN1CCCC(C1)c1cccc(n1)Br
• InChI: InChI=1S/C11H15BrN2/c1-14-7-3-4-9(8-14)10-5-2-6-11(12)13-10/h2,5-6,9H,3-4,7-8H2,1H3
• InChIKey: DUUDICNQWLSBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(1-methylpiperidin-3-yl)pyridine
• IUPAC Traditional name: 2-bromo-6-(1-methylpiperidin-3-yl)pyridine
• Synonyms: 6-Bromo-1'-methyl-1',2',3',4',5',6'-hexahydro-[2,3']bipyridinyl

Database IDs

• MDL Number: MFCD19691480
• PubChem SID: 162028385
• PubChem CID: 66509872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.75922126
• LogD (pH = 7.4): 2.273724
• Log P: 2.5037515
• Molar Refractivity: 62.5299 cm^3
• Polarizability: 23.98232 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false