2-bromo-1-[4-(piperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 92061
• Molecular Formular: C13H16BrNO
• Molecular Mass: 282.17624
• Monoisotopic Mass: 281.04152614
• SMILES: O=C(c1ccc(cc1)N1CCCCC1)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C13H16BrNO/c14-10-13(16)11-4-6-12(7-5-11)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
• InChIKey: NIGRTNRSRXPCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[4-(piperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[4-(piperidin-1-yl)phenyl]ethanone
• Synonyms: 2-Bromo-1-[4-(piperidin-1-y)lphenyl]ethanone; 4-(Piperidin-1-yl)phenacyl bromide 98%

Database IDs

• CAS Number: 210832-84-1
• MDL Number: MFCD06808683
• PubChem SID: 162078759
• PubChem CID: 15864546

CALCULATED PROPERTIES

• Acid pKa: 15.970137
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.201061
• LogD (pH = 7.4): 3.212001
• Log P: 3.2121425
• Molar Refractivity: 70.7681 cm^3
• Polarizability: 26.331879 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold