3-[(4-chlorophenyl)methyl]piperidine-2,6-dione

• ChemBase ID: 274280
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: N1C(=O)C(Cc2ccc(Cl)cc2)CCC1=O
• Canonical SMILES: O=C1NC(=O)CCC1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClNO2/c13-10-4-1-8(2-5-10)7-9-3-6-11(15)14-12(9)16/h1-2,4-5,9H,3,6-7H2,(H,14,15,16)
• InChIKey: PNPLYIUMWFHECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)methyl]piperidine-2,6-dione
• IUPAC Traditional name: 3-[(4-chlorophenyl)methyl]piperidine-2,6-dione
• Synonyms: 3-[(4-chlorophenyl)methyl]piperidine-2,6-dione

Database IDs

• MDL Number: MFCD00889213
• PubChem SID: 164330190
• PubChem CID: 212772

CALCULATED PROPERTIES

• Acid pKa: 11.518943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1765003
• LogD (pH = 7.4): 2.1764681
• Log P: 2.1765008
• Molar Refractivity: 60.9577 cm^3
• Polarizability: 23.820122 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%