1-(2H-1,3-benzodioxol-5-yl)piperidin-4-one

• ChemBase ID: 60587
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1CN(CCC1=O)c1ccc2c(c1)OCO2
• Canonical SMILES: O=C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H13NO3/c14-10-3-5-13(6-4-10)9-1-2-11-12(7-9)16-8-15-11/h1-2,7H,3-6,8H2
• InChIKey: YUEKZMYUVRHVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)piperidin-4-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)piperidin-4-one
• Synonyms: 1-(1,3-Benzodioxol-5-yl)piperidin-4-one

Database IDs

• CAS Number: 267428-44-4
• MDL Number: MFCD02090100
• PubChem SID: 162026328
• PubChem CID: 2728521

CALCULATED PROPERTIES

• Acid pKa: 18.381996
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6807193
• LogD (pH = 7.4): 1.6874006
• Log P: 1.6874864
• Molar Refractivity: 58.7289 cm^3
• Polarizability: 22.50287 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false