1-(2-hydroxyethyl)pyrrolidine-2,5-dione

• ChemBase ID: 121802
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: N1(C(=O)CCC1=O)CCO
• Canonical SMILES: OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C6H9NO3/c8-4-3-7-5(9)1-2-6(7)10/h8H,1-4H2
• InChIKey: TWYIPMITVXPNEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2-hydroxyethyl)pyrrolidine-2,5-dione
• Synonyms: 1-(2-hydroxyethyl)pyrrolidine-2,5-dione; N-(2-Hydroxyethyl)succinimide; N-(2-羟乙基)丁二酰胺

Database IDs

• CAS Number: 18190-44-8
• MDL Number: MFCD00078332
• Beilstein Number: 124744
• PubChem SID: 162216155; 24868100
• PubChem CID: 236334

CALCULATED PROPERTIES

• Acid pKa: 15.554712
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4598975
• LogD (pH = 7.4): -1.4598975
• Log P: -1.4598975
• Molar Refractivity: 33.4704 cm^3
• Polarizability: 13.072505 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C(lit.); 59-61°C
• Boiling Point: 160-164 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Impurities: 3% xylene
• Empirical Formula (Hill Notation): C6H9NO3

DETAILS

Sigma Aldrich - 444073

Packaging
5 g in glass bottle