(1-15N)pyrrolidine-2,5-dione

• ChemBase ID: 147203
• Molecular Formular: C4H5NO2
• Molecular Mass: 100.0814089
• Monoisotopic Mass: 100.0290633
• SMILES: C1CC(=O)[15NH]C1=O
• Canonical SMILES: O=C1CCC(=O)[15NH]1
• InChI: InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/i5+1
• InChIKey: KZNICNPSHKQLFF-HOSYLAQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-^1^5N)pyrrolidine-2,5-dione
• IUPAC Traditional name: (1-^1^5N)pyrrolidine-2,5-dione
• Synonyms: Succinimide-15N; 琥珀酰亚胺-15N

Database IDs

• CAS Number: 32807-36-6
• MDL Number: MFCD00084242
• PubChem SID: 24872605; 162241394
• PubChem CID: 16213481

CALCULATED PROPERTIES

• Acid pKa: 9.896564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9934888
• LogD (pH = 7.4): -0.9948378
• Log P: -0.99347156
• Molar Refractivity: 22.2814 cm^3
• Polarizability: 8.751042 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.)
• Boiling Point: 285-290 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 100.08 by atom % calculation
• Empirical Formula (Hill Notation): C4H515NO2

DETAILS

Sigma Aldrich - 490830

Packaging
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.