methyl 2-(2-oxopyrrolidin-1-yl)acetate

• ChemBase ID: 149716
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: COC(=O)CN1CCCC1=O
• Canonical SMILES: COC(=O)CN1CCCC1=O
• InChI: InChI=1S/C7H11NO3/c1-11-7(10)5-8-4-2-3-6(8)9/h2-5H2,1H3
• InChIKey: HPDZYDTXCOFUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-oxopyrrolidin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(2-oxopyrrolidin-1-yl)acetate
• Synonyms: Methyl 2-oxo-1-pyrrolidineacetate; 2-氧代-1-吡咯烷乙酸甲酯

Database IDs

• CAS Number: 59776-88-4
• EC Number: 261-926-0
• MDL Number: MFCD00003198
• PubChem SID: 162243878; 24851753
• PubChem CID: 108835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7320559
• LogD (pH = 7.4): -0.73205584
• Log P: -0.73205584
• Molar Refractivity: 38.0083 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.131 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C7H11NO3

DETAILS

Sigma Aldrich - 196339

Packaging
1, 10 g in glass bottle