5-ethylpiperidine-2,4-dione

• ChemBase ID: 67012
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: N1C(=O)CC(=O)C(C1)CC
• Canonical SMILES: CCC1CNC(=O)CC1=O
• InChI: InChI=1S/C7H11NO2/c1-2-5-4-8-7(10)3-6(5)9/h5H,2-4H2,1H3,(H,8,10)
• InChIKey: BIPNFYPMYSWIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylpiperidine-2,4-dione
• IUPAC Traditional name: 5-ethylpiperidine-2,4-dione
• Synonyms: 5-Ethyl-2,4-piperidinedione

Database IDs

• CAS Number: 73290-32-1
• MDL Number: MFCD09999166
• PubChem SID: 162032748
• PubChem CID: 45789798

CALCULATED PROPERTIES

• Acid pKa: 10.217678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3411301
• LogD (pH = 7.4): 0.34047848
• Log P: 0.34113842
• Molar Refractivity: 36.5736 cm^3
• Polarizability: 14.211085 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%