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

• ChemBase ID: 62620
• Molecular Formular: C11H15BrN2O2S
• Molecular Mass: 319.218
• Monoisotopic Mass: 318.00376073
• SMILES: S(=O)(=O)(N1CC(c2nc(Br)ccc2)CCC1)C
• Canonical SMILES: Brc1cccc(n1)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C11H15BrN2O2S/c1-17(15,16)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: SWSYGNXWXYJDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691537
• PubChem SID: 162028359
• PubChem CID: 66509850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2256762
• LogD (pH = 7.4): 1.2256845
• Log P: 1.2256846
• Molar Refractivity: 70.4021 cm^3
• Polarizability: 28.003515 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false