1-ethyl-4-hydroxypyrrolidin-2-one

• ChemBase ID: 245073
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1(=O)N(CC(C1)O)CC
• Canonical SMILES: CCN1CC(CC1=O)O
• InChI: InChI=1S/C6H11NO2/c1-2-7-4-5(8)3-6(7)9/h5,8H,2-4H2,1H3
• InChIKey: UNVZZLLZFBDKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-hydroxypyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-hydroxypyrrolidin-2-one
• Synonyms: 1-ethyl-4-hydroxypyrrolidin-2-one

Database IDs

• MDL Number: MFCD19665405
• PubChem SID: 164300983
• PubChem CID: 20387056

CALCULATED PROPERTIES

• Acid pKa: 14.644657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91812146
• LogD (pH = 7.4): -0.91812146
• Log P: -0.9181214
• Molar Refractivity: 33.1107 cm^3
• Polarizability: 12.922368 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.115

Product Information

• Purity: 95%