1-(5-bromo-1,3-thiazol-2-yl)piperidine-2,6-dione

• ChemBase ID: 278473
• Molecular Formular: C8H7BrN2O2S
• Molecular Mass: 275.12238
• Monoisotopic Mass: 273.94116047
• SMILES: c1(N2C(=O)CCCC2=O)sc(cn1)Br
• Canonical SMILES: O=C1CCCC(=O)N1c1ncc(s1)Br
• InChI: InChI=1S/C8H7BrN2O2S/c9-5-4-10-8(14-5)11-6(12)2-1-3-7(11)13/h4H,1-3H2
• InChIKey: DLWYVDALXIHYKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1,3-thiazol-2-yl)piperidine-2,6-dione
• IUPAC Traditional name: 1-(5-bromo-1,3-thiazol-2-yl)piperidine-2,6-dione
• Synonyms: 1-(5-bromo-1,3-thiazol-2-yl)piperidine-2,6-dione

Database IDs

• MDL Number: MFCD12150022
• PubChem SID: 164334383
• PubChem CID: 54594892

CALCULATED PROPERTIES

• Acid pKa: 19.355204
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.610523
• LogD (pH = 7.4): 1.610523
• Log P: 1.610523
• Molar Refractivity: 53.0211 cm^3
• Polarizability: 21.059828 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%