2-bromo-3-methyl-1-(piperidin-1-yl)butan-1-one

• ChemBase ID: 264369
• Molecular Formular: C10H18BrNO
• Molecular Mass: 248.16002
• Monoisotopic Mass: 247.0571762
• SMILES: C(=O)(N1CCCCC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)N1CCCCC1)C(C)C
• InChI: InChI=1S/C10H18BrNO/c1-8(2)9(11)10(13)12-6-4-3-5-7-12/h8-9H,3-7H2,1-2H3
• InChIKey: NWPLYOWYQKNZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00766878
• PubChem SID: 164320279
• PubChem CID: 20118197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4465284
• LogD (pH = 7.4): 2.4465284
• Log P: 2.4465284
• Molar Refractivity: 57.6275 cm^3
• Polarizability: 22.35119 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.191

Product Information

• Purity: 95%