1-[2-(3-bromophenoxy)ethyl]piperidin-2-one

• ChemBase ID: 248289
• Molecular Formular: C13H16BrNO2
• Molecular Mass: 298.17564
• Monoisotopic Mass: 297.03644076
• SMILES: N1(C(=O)CCCC1)CCOc1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)OCCN1CCCCC1=O
• InChI: InChI=1S/C13H16BrNO2/c14-11-4-3-5-12(10-11)17-9-8-15-7-2-1-6-13(15)16/h3-5,10H,1-2,6-9H2
• InChIKey: CMASSNQFVQKJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-bromophenoxy)ethyl]piperidin-2-one
• IUPAC Traditional name: 1-[2-(3-bromophenoxy)ethyl]piperidin-2-one
• Synonyms: 1-[2-(3-bromophenoxy)ethyl]piperidin-2-one

Database IDs

• MDL Number: MFCD16197866
• PubChem SID: 164304199
• PubChem CID: 54970456

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5014372
• LogD (pH = 7.4): 2.5014377
• Log P: 2.5014377
• Molar Refractivity: 69.9306 cm^3
• Polarizability: 27.172546 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.33

Product Information

• Purity: 95%