2-bromo-6-[(1-methanesulfonylpiperidin-3-yl)methyl]pyridine

• ChemBase ID: 62629
• Molecular Formular: C12H17BrN2O2S
• Molecular Mass: 333.24458
• Monoisotopic Mass: 332.01941079
• SMILES: S(=O)(=O)(N1CC(Cc2nc(Br)ccc2)CCC1)C
• Canonical SMILES: Brc1cccc(n1)CC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H17BrN2O2S/c1-18(16,17)15-7-3-4-10(9-15)8-11-5-2-6-12(13)14-11/h2,5-6,10H,3-4,7-9H2,1H3
• InChIKey: XDMBWAWBWFKBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-[(1-methanesulfonylpiperidin-3-yl)methyl]pyridine
• IUPAC Traditional name: 2-bromo-6-[(1-methanesulfonylpiperidin-3-yl)methyl]pyridine
• Synonyms: 2-Bromo-6-(1-methanesulfonyl-piperidin-3-ylmethyl)-pyridine

Database IDs

• MDL Number: MFCD19691538
• PubChem SID: 162028368
• PubChem CID: 66509860

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3363211
• LogD (pH = 7.4): 1.3363322
• Log P: 1.3363324
• Molar Refractivity: 75.0542 cm^3
• Polarizability: 29.819042 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false