1-[3-(6-bromopyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 62661
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: N1(C(=O)C)CC(c2nc(Br)ccc2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)c1cccc(n1)Br
• InChI: InChI=1S/C12H15BrN2O/c1-9(16)15-7-3-4-10(8-15)11-5-2-6-12(13)14-11/h2,5-6,10H,3-4,7-8H2,1H3
• InChIKey: PLCOSMYJQSPRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691505
• PubChem SID: 162028400
• PubChem CID: 66509948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7306367
• LogD (pH = 7.4): 1.7306457
• Log P: 1.7306458
• Molar Refractivity: 66.8011 cm^3
• Polarizability: 25.652592 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