3-hydroxypyrrolidin-2-one

• ChemBase ID: 69096
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: N1C(=O)C(CC1)O
• Canonical SMILES: O=C1NCCC1O
• InChI: InChI=1S/C4H7NO2/c6-3-1-2-5-4(3)7/h3,6H,1-2H2,(H,5,7)
• InChIKey: FRKGSNOMLIYPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyrrolidin-2-one
• IUPAC Traditional name: 3-hydroxypyrrolidin-2-one
• Synonyms: 3-Hydroxy-2-pyrrolidinone; 3-Hydroxy-2-pyrrolidinone; 3-Hydroxy-2-oxopyrrolidine; 3-Hydroxypyrrolidin-2-one

Database IDs

• CAS Number: 15116-68-4; 15166-68-4
• MDL Number: MFCD09751256
• PubChem SID: 162034825
• PubChem CID: 10240772

CALCULATED PROPERTIES

• Acid pKa: 13.054711
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5234692
• LogD (pH = 7.4): -1.5234702
• Log P: -1.5234692
• Molar Refractivity: 23.7065 cm^3
• Polarizability: 9.2818985 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-107 °C; 102-107°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26; 26-36-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C4H7NO2

DETAILS

Sigma Aldrich - 735612

Packaging
500 mg in glass bottle