3-(2-methylpropyl)piperidine-2,6-dione

• ChemBase ID: 237780
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N1C(=O)C(CC(C)C)CCC1=O
• Canonical SMILES: CC(CC1CCC(=O)NC1=O)C
• InChI: InChI=1S/C9H15NO2/c1-6(2)5-7-3-4-8(11)10-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11,12)
• InChIKey: WEZUFXFNCUIEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)piperidine-2,6-dione
• IUPAC Traditional name: 3-(2-methylpropyl)piperidine-2,6-dione
• Synonyms: 3-(2-methylpropyl)piperidine-2,6-dione

Database IDs

• MDL Number: MFCD12405589
• PubChem SID: 164293690
• PubChem CID: 60146001

CALCULATED PROPERTIES

• Acid pKa: 11.772097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1702396
• LogD (pH = 7.4): 1.1702216
• Log P: 1.1702398
• Molar Refractivity: 45.2075 cm^3
• Polarizability: 17.874617 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%