3-bromo-1-(propan-2-yl)piperidin-2-one

• ChemBase ID: 286202
• Molecular Formular: C8H14BrNO
• Molecular Mass: 220.10686
• Monoisotopic Mass: 219.02587607
• SMILES: C1(=O)N(C(C)C)CCCC1Br
• Canonical SMILES: CC(N1CCCC(C1=O)Br)C
• InChI: InChI=1S/C8H14BrNO/c1-6(2)10-5-3-4-7(9)8(10)11/h6-7H,3-5H2,1-2H3
• InChIKey: RMFDATHXIXMZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(propan-2-yl)piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-isopropylpiperidin-2-one
• Synonyms: 3-bromo-1-(propan-2-yl)piperidin-2-one

Database IDs

• MDL Number: MFCD19678889
• PubChem SID: 180671733
• PubChem CID: 21388327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5310396
• LogD (pH = 7.4): 1.5310396
• Log P: 1.5310396
• Molar Refractivity: 48.4497 cm^3
• Polarizability: 18.728695 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.873

Product Information

• Purity: 95%