1-[4-(5-bromopyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 63036
• Molecular Formular: C12H15BrN2O
• Molecular Mass: 283.1643
• Monoisotopic Mass: 282.03677511
• SMILES: N1(C(=O)C)CCC(c2ncc(cc2)Br)CC1
• Canonical SMILES: Brc1ccc(nc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C12H15BrN2O/c1-9(16)15-6-4-10(5-7-15)12-3-2-11(13)8-14-12/h2-3,8,10H,4-7H2,1H3
• InChIKey: AXZHJLJMWWDMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691509
• PubChem SID: 162028775
• PubChem CID: 66509960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3683835
• LogD (pH = 7.4): 1.3692058
• Log P: 1.3692163
• Molar Refractivity: 66.1129 cm^3
• Polarizability: 25.60267 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