1-(5-bromo-2-methylphenyl)piperidin-2-one

• ChemBase ID: 290515
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: O=C1N(c2cc(Br)ccc2C)CCCC1
• Canonical SMILES: Brc1ccc(c(c1)N1CCCCC1=O)C
• InChI: InChI=1S/C12H14BrNO/c1-9-5-6-10(13)8-11(9)14-7-3-2-4-12(14)15/h5-6,8H,2-4,7H2,1H3
• InChIKey: AOPGRXCHBRBXIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-methylphenyl)piperidin-2-one
• IUPAC Traditional name: 1-(5-bromo-2-methylphenyl)piperidin-2-one
• Synonyms: 1-(5-Bromo-2-methylphenyl)piperidin-2-one

Database IDs

• CAS Number: 1157455-49-6
• PubChem SID: 180676046
• PubChem CID: 43806233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0287678
• LogD (pH = 7.4): 3.0287678
• Log P: 3.0287678
• Molar Refractivity: 64.1972 cm^3
• Polarizability: 24.532156 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%