4-(3-bromophenyl)piperidine-2,6-dione

• ChemBase ID: 810266
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: C1(CC(=O)NC(=O)C1)c1cc(ccc1)Br
• Canonical SMILES: O=C1NC(=O)CC(C1)c1cccc(c1)Br
• InChI: InChI=1S/C11H10BrNO2/c12-9-3-1-2-7(4-9)8-5-10(14)13-11(15)6-8/h1-4,8H,5-6H2,(H,13,14,15)
• InChIKey: XKLMZPIKSUMFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromophenyl)piperidine-2,6-dione
• IUPAC Traditional name: 4-(3-bromophenyl)piperidine-2,6-dione
• Synonyms: 4-(3-BROMO-PHENYL)-PIPERIDINE-2,6-DIONE

Database IDs

• CAS Number: 351534-35-5

CALCULATED PROPERTIES

• Acid pKa: 11.543858
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6406724
• LogD (pH = 7.4): 1.6406419
• Log P: 1.6406728
• Molar Refractivity: 59.1488 cm^3
• Polarizability: 22.951962 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%