1-[3-(5-bromopyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 63010
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: N1(C(=O)C)CC(c2ncc(cc2)Br)CCC1
• Canonical SMILES: Brc1ccc(nc1)C1CCCN(C1)C(=O)C
• InChI: InChI=1S/C12H15BrN2O/c1-9(16)15-6-2-3-10(8-15)12-5-4-11(13)7-14-12/h4-5,7,10H,2-3,6,8H2,1H3
• InChIKey: BRXHSBDMHOXRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-bromopyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(5-bromopyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 1-(5-Bromo-3',4',5',6'-tetrahydro-2'H-[2,3']bipyridinyl-1'-yl)-ethanone

Database IDs

• MDL Number: MFCD19691474
• PubChem SID: 162028749
• PubChem CID: 66509903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5243535
• LogD (pH = 7.4): 1.525114
• Log P: 1.5251238
• Molar Refractivity: 65.9589 cm^3
• Polarizability: 25.602552 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