4-methoxy-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 58925
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: N1C(=O)C=C(C1)OC
• Canonical SMILES: COC1=CC(=O)NC1
• InChI: InChI=1S/C5H7NO2/c1-8-4-2-5(7)6-3-4/h2H,3H2,1H3,(H,6,7)
• InChIKey: TXKQBYYDTLOLHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-methoxy-1,5-dihydropyrrol-2-one
• Synonyms: 4-Methoxy-1,5-dihydro-2H-pyrrol-2-one; 4-Methoxy-3-pyrrolin-2-one; 4-METHOXY-3-PYRROLIN-2-ONE; 4-甲氧基-3-吡咯啉-2-酮; 4-甲氧基-3-吡啉-2-酮

Database IDs

• CAS Number: 69778-83-2
• EC Number: 000-000-0
• MDL Number: MFCD00071564
• Beilstein Number: 1524505
• PubChem SID: 24862005; 162063688
• PubChem CID: 574769

CALCULATED PROPERTIES

• Acid pKa: 9.111956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.984004
• LogD (pH = 7.4): -0.99223745
• Log P: -0.98389786
• Molar Refractivity: 29.8407 cm^3
• Polarizability: 10.915841 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132 °C(lit.); 130-134°C
• Partition Coefficient: -0.256

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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+%; 98%; 99%
• Empirical Formula (Hill Notation): C5H7NO2

DETAILS

Sigma Aldrich - 360864

Packaging
1 g in glass bottle