1-ethyl-4-(hydroxymethyl)pyrrolidin-2-one

• ChemBase ID: 116910
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(C(=O)CC(C1)CO)CC
• Canonical SMILES: OCC1CC(=O)N(C1)CC
• InChI: InChI=1S/C7H13NO2/c1-2-8-4-6(5-9)3-7(8)10/h6,9H,2-5H2,1H3
• InChIKey: IQUCSWPMKAMAQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-(hydroxymethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-(hydroxymethyl)pyrrolidin-2-one
• Synonyms: 1-ethyl-4-(hydroxymethyl)pyrrolidin-2-one; 1-ethyl-4-(hydroxymethyl)-2-pyrrolidinone

Database IDs

• CAS Number: 1227465-53-3
• MDL Number: MFCD14702859
• PubChem SID: 162101821
• PubChem CID: 49657891

CALCULATED PROPERTIES

• Acid pKa: 15.411819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0292743
• LogD (pH = 7.4): -1.0292743
• Log P: -1.0292743
• Molar Refractivity: 38.2047 cm^3
• Polarizability: 14.750852 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.716
• Hydrophobicity(logP): -0.661

Product Information

• Purity: 95%; 95+%