sodium 2,4,6-trioxopiperidin-1-ide

• ChemBase ID: 176773
• Molecular Formular: C5H4NNaO3
• Molecular Mass: 149.07993
• Monoisotopic Mass: 149.00888727
• SMILES: C1C(=O)CC(=O)[N-]C1=O.[Na+]
• Canonical SMILES: O=C1[N-]C(=O)CC(=O)C1.[Na+]
• InChI: InChI=1S/C5H5NO3.Na/c7-3-1-4(8)6-5(9)2-3;/h1-2H2,(H,6,8,9);/q;+1/p-1
• InChIKey: GXLNBBTXKZHCIK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4,6-trioxopiperidin-1-ide
• IUPAC Traditional name: sodium 2,4,6-trioxopiperidin-1-ide
• Synonyms: 2,4,6-Piperidinetrione Sodium Salt

Database IDs

• CAS Number: 1135049-14-7
• PubChem SID: 164232683
• PubChem CID: 71751688

CALCULATED PROPERTIES

• Acid pKa: 8.595607
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7046
• LogD (pH = 7.4): -0.73107046
• Log P: -0.7042519
• Molar Refractivity: 26.8274 cm^3
• Polarizability: 10.460889 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P481990

Used as potentiator for antineoplastic fluorouracil derivatives.