4-(2-methylpropyl)piperidine-2,6-dione

• ChemBase ID: 238382
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: N1C(=O)CC(CC1=O)CC(C)C
• Canonical SMILES: CC(CC1CC(=O)NC(=O)C1)C
• InChI: InChI=1S/C9H15NO2/c1-6(2)3-7-4-8(11)10-9(12)5-7/h6-7H,3-5H2,1-2H3,(H,10,11,12)
• InChIKey: FNAQPQLVCOZGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropyl)piperidine-2,6-dione
• IUPAC Traditional name: 4-(2-methylpropyl)piperidine-2,6-dione
• Synonyms: 4-(2-methylpropyl)piperidine-2,6-dione

Database IDs

• MDL Number: MFCD18277013
• PubChem SID: 164294292
• PubChem CID: 15950514

CALCULATED PROPERTIES

• Acid pKa: 11.8003645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9142724
• LogD (pH = 7.4): 0.91425556
• Log P: 0.9142726
• Molar Refractivity: 45.1816 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: 136 - 138°C
• Hydrophobicity(logP): 1.363

Product Information

• Purity: 95%