3-bromo-1-(2-methoxyphenyl)piperidin-2-one

• ChemBase ID: 276260
• Molecular Formular: C12H14BrNO2
• Molecular Mass: 284.14906
• Monoisotopic Mass: 283.02079069
• SMILES: N1(C(=O)C(Br)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCCC(C1=O)Br
• InChI: InChI=1S/C12H14BrNO2/c1-16-11-7-3-2-6-10(11)14-8-4-5-9(13)12(14)15/h2-3,6-7,9H,4-5,8H2,1H3
• InChIKey: VBCFZNURRJDAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(2-methoxyphenyl)piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-(2-methoxyphenyl)piperidin-2-one
• Synonyms: 3-bromo-1-(2-methoxyphenyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19382102
• PubChem SID: 164332170
• PubChem CID: 54594084

CALCULATED PROPERTIES

• Acid pKa: 19.017544
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2579439
• LogD (pH = 7.4): 2.2579439
• Log P: 2.2579439
• Molar Refractivity: 65.5231 cm^3
• Polarizability: 25.256226 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.453

Product Information

• Purity: 95%