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

• ChemBase ID: 59157
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(ccc(cc1)C1CC(=O)NC(=O)C1)Cl
• Canonical SMILES: O=C1CC(CC(=O)N1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClNO2/c12-9-3-1-7(2-4-9)8-5-10(14)13-11(15)6-8/h1-4,8H,5-6H2,(H,13,14,15)
• InChIKey: KOZWYRYCGOBBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)piperidine-2,6-dione
• IUPAC Traditional name: 4-(4-chlorophenyl)piperidine-2,6-dione
• Synonyms: 4-(4-Chlorophenyl)-2,6-piperidinedione; 4-(4-Chlorophenyl)piperidine-2,6-dione

Database IDs

• CAS Number: 84803-46-3
• MDL Number: MFCD00239025
• PubChem SID: 162063920
• PubChem CID: 2727728

CALCULATED PROPERTIES

• Acid pKa: 11.543858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4759644
• LogD (pH = 7.4): 1.475934
• Log P: 1.4759649
• Molar Refractivity: 56.3308 cm^3
• Polarizability: 21.987839 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dioxane; Methanol
• Apperance: Off-White Solid
• Melting Point: 152 - 154°C; 167-171°C
• Hydrophobicity(logP): 1.658

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%