1-(oxan-2-yloxy)pyrrolidine-2,5-dione

• ChemBase ID: 145181
• Molecular Formular: C9H13NO4
• Molecular Mass: 199.20382
• Monoisotopic Mass: 199.0844579
• SMILES: C1CCOC(C1)ON1C(=O)CCC1=O
• Canonical SMILES: O=C1CCC(=O)N1OC1CCCCO1
• InChI: InChI=1S/C9H13NO4/c11-7-4-5-8(12)10(7)14-9-3-1-2-6-13-9/h9H,1-6H2
• InChIKey: SWKOIHXVIBJPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-yloxy)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(oxan-2-yloxy)pyrrolidine-2,5-dione
• Synonyms: N-(Tetrahydro-2H-pyran-2-yloxy)succinimide; N-(四氢-2H-吡喃-2-氧基)琥珀酰亚胺

Database IDs

• CAS Number: 55610-40-7
• MDL Number: MFCD05669525
• PubChem SID: 24871786; 162239391
• PubChem CID: 3794530

CALCULATED PROPERTIES

• Acid pKa: 17.874819
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28187466
• LogD (pH = 7.4): 0.28187466
• Log P: 0.28187466
• Molar Refractivity: 46.5618 cm^3
• Polarizability: 18.644678 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H13NO4

DETAILS

Sigma Aldrich - 481831

Packaging
5 g in glass bottle