3-propylpiperidine-2,6-dione

• ChemBase ID: 237323
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: N1C(=O)C(CCC1=O)CCC
• Canonical SMILES: CCCC1CCC(=O)NC1=O
• InChI: InChI=1S/C8H13NO2/c1-2-3-6-4-5-7(10)9-8(6)11/h6H,2-5H2,1H3,(H,9,10,11)
• InChIKey: JFKNKVHSXORHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propylpiperidine-2,6-dione
• IUPAC Traditional name: 3-propylpiperidine-2,6-dione
• Synonyms: 3-propylpiperidine-2,6-dione

Database IDs

• MDL Number: MFCD02262200
• PubChem SID: 164293233
• PubChem CID: 17870308

CALCULATED PROPERTIES

• Acid pKa: 11.772193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8832205
• LogD (pH = 7.4): 0.8832025
• Log P: 0.88322073
• Molar Refractivity: 40.6589 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.964

Product Information

• Purity: 95%